Вы находитесь на странице: 1из 287

Atlas of Eh-pH diagrams

Intercomparison of thermodynamic databases

Geological Survey of Japan Open File Report No.419

National Institute of Advanced Industrial Science and Technology


Research Center for Deep Geological Environments
Naoto TAKENO

May 2005
Contents
1 Introduction 7

2 Databases 7

3 Method for constructing Eh-pH diagrams 8


3.1 FACT/FACTSAGE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
3.2 SUPCRT/FLASK-AQ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
3.3 LLNL/GWB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
3.4 JNC-TDB/GWB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
3.5 HATCHES/FLASK-AQ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
3.6 OECD/NEA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
3.7 OECD-NEA update . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10

4 Explanation of the diagrams and tables 10

5 Reliability and uncertainty 11

6 Description of the softwares and their execution environments 11

1
List of Tables
1 List of softwares used . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11
2 List of Ac species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13
3 List of Ag species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
4 List of Al species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21
5 List of Am species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25
6 List of As species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29
7 List of Au species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32
8 List of B species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35
9 List of Ba species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39
10 List of Be species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 43
11 List of Bi species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 46
12 List of Br species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 48
13 List of C species (1) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50
14 List of C species (2) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 51
15 List of Ca species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 55
16 List of Cd species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 59
17 List of Ce species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 63
18 List of Cl species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 66
19 List of Cm species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 69
20 List of Co species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 73
21 List of Cr species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 77
22 List of Cs species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 81
23 List of Cu species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85
24 List of Dy species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 88
25 List of Er species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90
26 List of Eu species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93
27 List of F species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97
28 List of Fe species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101
29 List of Fr species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 104
30 List of Ga species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106
31 List of Gd species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 108
32 List of Ge species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110
33 List of Hf species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112
34 List of Hg species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115
35 List of Ho species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 118
36 List of I species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 121
37 List of In species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 124
38 List of K species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 127
39 List of La species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 131
40 List of Li species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 135
41 List of Lu species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 138
42 List of Mg species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 141
43 List of Mn species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 145
44 List of Mo species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 149
45 List of N species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 153
46 List of Na species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 157
47 List of Nb species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 161
48 List of Nd species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165
49 List of Ni species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 169
50 List of Np species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 173
51 List of Os species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 176

2
52 List of P species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 179
53 List of Pa species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 183
54 List of Pb species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 187
55 List of Pd species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 190
56 List of Pm species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 192
57 List of Po species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 194
58 List of Pr species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 196
59 List of Pt species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 198
60 List of Pu species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 201
61 List of Ra species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 205
62 List of Rb species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 208
63 List of Re species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 210
64 List of Rh species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 212
65 List of Ru species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 215
66 List of S species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 219
67 List of Sb species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 223
68 List of Sc species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 226
69 List of Se species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 229
70 List of Si species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 233
71 List of Sm species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 237
72 List of Sn species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 241
73 List of Sr species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 245
74 List of Tb species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 248
75 List of Tc species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 251
76 List of Te species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 254
77 List of Th species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 257
78 List of Tl species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 260
79 List of Tm species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 262
80 List of U species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 265
81 List of V species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 269
82 List of W species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 272
83 List of Y species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 274
84 List of Yb species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 276
85 List of Zn species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 279
86 List of Zr species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 283

3
List of Figures
1 Flow chart of creating this report . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8
2 Legend of Eh-pH diagram . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
3 Eh-pH diagrams of the system Ac-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 14
4 Eh-pH diagrams of the system Ac-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 15
5 Eh-pH diagrams of the system Ag-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 18
6 Eh-pH diagrams of the system Ag-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 19
7 Eh-pH diagrams of the system Al-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 22
8 Eh-pH diagrams of the system Al-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 23
9 Eh-pH diagrams of the system Am-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 26
10 Eh-pH diagrams of the system Am-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 27
11 Eh-pH diagrams of the system As-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 30
12 Eh-pH diagrams of the system As-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 31
13 Eh-pH diagrams of the system Au-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 33
14 Eh-pH diagrams of the system B-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 36
15 Eh-pH diagrams of the system B-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 37
16 Eh-pH diagrams of the system Ba-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 40
17 Eh-pH diagrams of the system Ba-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 41
18 Eh-pH diagrams of the system Be-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 44
19 Eh-pH diagrams of the system Be-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 45
20 Eh-pH diagrams of the system Bi-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 47
21 Eh-pH diagrams of the system Br-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 49
22 Eh-pH diagrams of the system C-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 52
23 Eh-pH diagrams of the system C-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 53
24 Eh-pH diagrams of the system Ca-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 56
25 Eh-pH diagrams of the system Ca-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 57
26 Eh-pH diagrams of the system Cd-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 60
27 Eh-pH diagrams of the system Cd-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 61
28 Eh-pH diagrams of the system Ce-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 64
29 Eh-pH diagrams of the system Ce-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 65
30 Eh-pH diagrams of the system Cl-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 67
31 Eh-pH diagrams of the system Cm-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 70
32 Eh-pH diagrams of the system Cm-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 71
33 Eh-pH diagrams of the system Co-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 74
34 Eh-pH diagrams of the system Co-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 75
35 Eh-pH diagrams of the system Cr-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 78
36 Eh-pH diagrams of the system Cr-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 79
37 Eh-pH diagrams of the system Cs-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 82
38 Eh-pH diagrams of the system Cs-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 83
39 Eh-pH diagrams of the system Cu-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 86
40 Eh-pH diagrams of the system Cu-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 87
41 Eh-pH diagrams of the system Dy-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 89
42 Eh-pH diagrams of the system Er-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 91
43 Eh-pH diagrams of the system Eu-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 94
44 Eh-pH diagrams of the system Eu-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 95
45 Eh-pH diagrams of the system F-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 98
46 Eh-pH diagrams of the system F-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 99
47 Eh-pH diagrams of the system Fe-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 102
48 Eh-pH diagrams of the system Fe-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 103
49 Eh-pH diagrams of the system Fr-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 105
50 Eh-pH diagrams of the system Ga-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 107
51 Eh-pH diagrams of the system Gd-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . 109

4
52 Eh-pH diagrams of the system Ge-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 111
53 Eh-pH diagrams of the system Hf-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 113
54 Eh-pH diagrams of the system Hg-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 116
55 Eh-pH diagrams of the system Hg-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 117
56 Eh-pH diagrams of the system Ho-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 119
57 Eh-pH diagrams of the system I-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . . 122
58 Eh-pH diagrams of the system I-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . . 123
59 Eh-pH diagrams of the system In-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 125
60 Eh-pH diagrams of the system K-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 128
61 Eh-pH diagrams of the system K-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 129
62 Eh-pH diagrams of the system La-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 132
63 Eh-pH diagrams of the system La-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 133
64 Eh-pH diagrams of the system Li-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 136
65 Eh-pH diagrams of the system Li-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 137
66 Eh-pH diagrams of the system Lu-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 139
67 Eh-pH diagrams of the system Mg-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 142
68 Eh-pH diagrams of the system Mg-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 143
69 Eh-pH diagrams of the system Mn-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 146
70 Eh-pH diagrams of the system Mn-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 147
71 Eh-pH diagrams of the system Mo-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 150
72 Eh-pH diagrams of the system Mo-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 151
73 Eh-pH diagrams of the system N-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 154
74 Eh-pH diagrams of the system N-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 155
75 Eh-pH diagrams of the system Na-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 158
76 Eh-pH diagrams of the system Na-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 159
77 Eh-pH diagrams of the system Nb-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 162
78 Eh-pH diagrams of the system Nb-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 163
79 Eh-pH diagrams of the system Nd-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 166
80 Eh-pH diagrams of the system Nd-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 167
81 Eh-pH diagrams of the system Ni-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 170
82 Eh-pH diagrams of the system Ni-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 171
83 Eh-pH diagrams of the system Np-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 174
84 Eh-pH diagrams of the system Np-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 175
85 Eh-pH diagrams of the system Os-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 177
86 Eh-pH diagrams of the system P-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 180
87 Eh-pH diagrams of the system P-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 181
88 Eh-pH diagrams of the system Pa-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 184
89 Eh-pH diagrams of the system Pa-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 185
90 Eh-pH diagrams of the system Pb-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 188
91 Eh-pH diagrams of the system Pb-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 189
92 Eh-pH diagrams of the system Pd-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 191
93 Eh-pH diagrams of the system Pm-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . 193
94 Eh-pH diagrams of the system Po-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 195
95 Eh-pH diagrams of the system Pr-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 197
96 Eh-pH diagrams of the system Pt-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 199
97 Eh-pH diagrams of the system Pu-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 202
98 Eh-pH diagrams of the system Pu-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 203
99 Eh-pH diagrams of the system Ra-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 206
100 Eh-pH diagrams of the system Ra-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 207
101 Eh-pH diagrams of the system Rb-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 209
102 Eh-pH diagrams of the system Re-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 211
103 Eh-pH diagrams of the system Rh-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 213

5
104 Eh-pH diagrams of the system Ru-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 216
105 Eh-pH diagrams of the system Ru-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 217
106 Eh-pH diagrams of the system S-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 220
107 Eh-pH diagrams of the system S-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 221
108 Eh-pH diagrams of the system Sb-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 224
109 Eh-pH diagrams of the system Sb-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 225
110 Eh-pH diagrams of the system Sc-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 227
111 Eh-pH diagrams of the system Se-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 230
112 Eh-pH diagrams of the system Se-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 231
113 Eh-pH diagrams of the system Si-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 234
114 Eh-pH diagrams of the system Si-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 235
115 Eh-pH diagrams of the system Sm-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 238
116 Eh-pH diagrams of the system Sm-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 239
117 Eh-pH diagrams of the system Sn-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 242
118 Eh-pH diagrams of the system Sn-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 243
119 Eh-pH diagrams of the system Sr-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 246
120 Eh-pH diagrams of the system Sr-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 247
121 Eh-pH diagrams of the system Tb-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 249
122 Eh-pH diagrams of the system Tc-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 252
123 Eh-pH diagrams of the system Tc-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 253
124 Eh-pH diagrams of the system Te-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 255
125 Eh-pH diagrams of the system Th-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 258
126 Eh-pH diagrams of the system Th-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 259
127 Eh-pH diagrams of the system Tl-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 261
128 Eh-pH diagrams of the system Tm-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . 263
129 Eh-pH diagrams of the system U-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 266
130 Eh-pH diagrams of the system U-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 267
131 Eh-pH diagrams of the system V-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 270
132 Eh-pH diagrams of the system V-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 271
133 Eh-pH diagrams of the system W-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 273
134 Eh-pH diagrams of the system Y-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 275
135 Eh-pH diagrams of the system Yb-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 277
136 Eh-pH diagrams of the system Zn-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 280
137 Eh-pH diagrams of the system Zn-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 281
138 Eh-pH diagrams of the system Zr-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 284
139 Eh-pH diagrams of the system Zr-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 285

6
1 Introduction
This open file report aims to present an intercomparison of thermodynamic databases by means of Eh-
pH diagrams, which are practical and useful for understanding geochemical behavior of elements. An
Eh-pH diagram depicts the dominant aqueous species and stable solid phases on a plane defined by the
Eh and pH axes. In an Eh-pH diagram, the solid stability area is related to the saturation condition,
and dominant aqueous species give us fundamental information on sorption and colloid phenomena as
well as surface characteristics of materials. Eh-pH diagrams are thus essential to understanding solute
and radionuclide transport in groundwater.
The most well-known studies on comprehensive Eh-pH diagrams are those of Pourbaix (1966) and
Brookins (1988). The former discussed corrosion, passivation and immunity of materials, while the
latter reported geochemical aspects of the geological disposal of radioactive wastes. These studies
have been followed by many thermodynamic databases.
With the ever increasing CPU power of computers, we have started utilizing geochemical codes for
calculation of complex chemical reactions. Thus, thermodynamic databases have gained importance
from a practical perspective.
Certain geochemical codes enable us to obtain Eh-pH diagrams easily and quickly. With the aid of
software, Eh-pH diagrams can provide us with good insight into the state of the art in thermodynamic
databases and the differences between them.
It should be noted that this open file report presents the Eh-pH diagrams calculated from databases
”as is”, without any critical comments. It should also be noted that Eh-pH diagrams represent
one aspect of thermodynamic databases and databases are often updated, thus this report is only a
snapshot of the present. I would be very pleased if this open file report proves useful in helping the
readers use thermodynamic databases.

2 Databases
Let us compare the seven databases listed below. The first database is generic and popular in inorganic
chemical engineering. The second and third are generic and popular in geochemistry. The fourth and
fifth serve for safety assessment of geological disposal of radioactive wastes, but their coverage of
chemical species is sufficiently wide to be suitable for generic use. The sixth and seventh databases
mainly cover data on radioactive elements, with incomplete data on other elements. The current report
presents only Eh-pH diagrams of radioactive elements included in the sixth and seventh databases.

1. FACT (FACT database) bundled with commercially available software FACTSAGE (FactSage
5.2) (Bale et al., 2002) released by GTT-Technologies.

2. SUPCRT: SUPCRT92 (Johnson et al., 1992) applied with 98 update distributed by Everette
Shock from his website on the Internet.

3. Default database “thermo.dat” based on LLNL (Lawrence Livermore National Lab.) data
0.3245r46, bundled with commercially available software GWB (Geochemist’s Workbench) writ-
ten by C. M. Bethke, Illinois University.

4. JNC-TDB (011213g0 and 011213g2) distributed by Japan Nuclear Cycle Organization from their
website (http://migrationdb.jnc.go.jp/).

5. HATCHES (ZZ-HATCHES-15) distributed by NEA (Nuclear Energy Agency) Computer Pro-


gram Services.

6. Databases tabulated in OECD/NEA Chemical Thermodynamics series 1-4 (Grenthe et al., 1992;
Silva et al., 1995; Rard et al., 1999; Lemire et al., 2001).

7. Databases tabulated in OECD/NEA Chemical Thermodynamics series 5 (Guillaumont et al.,


2003) which is the updated version of the same series 1-4.

7
StarSuite ps2epsi
List .ps

GWB(Act2) Acrobat
LLNL Illustrator LaTeX dvips
Distiller
.ps .pdf .eps .dvi .ps printout
GWB(Act2)
JNC-TDB
FactSage(EpH)
FACT .bmp
template template

SUPCRT FLASK-AQ EhpHdraw xwd convert


HATCHES intermediate X window
.xwd .bmp
OECD-NEA file graphics
OECD-NEAupdate

Figure 1: Flow chart of creating this report


Software is in italics. Dot name represents a file with format indicated by extention.

3 Method for constructing Eh-pH diagrams


The present report includes Eh-pH diagrams for the X-H-O system, where X = the symbol of an
element like Na, K. This is the most important system for the chemical description of elements in
groundwater. To understand the geochemical system of the natural barrier, we took account of not
only radioactive elements, but also other elements included in the databases. However, OECD-NEA
databases were excluded due to their restricted coverage of the data on non-radioactive elements.
Total concentration of elements is 10−10 mole/kg for all diagrams. Such a low concentration enables
us to safely assume the activity coefficient to be unity and impedes precipitation of the solid phases
which hide the area of dominant aqueous species in the Eh-pH diagram.
To avoid unexpected errors during data conversion, databases bundled with commercially available
software and databases distributed in the specific format of the software are handled with appropriate
software to draw Eh-pH diagrams. Databases of the former type are FACT and LLNL, bundled
with FACTSAGE and GWB, respectively. The database of the latter type is JNC-TDB, which is
distributed in three formats: EQ3/6, PHREEQC, and GWB. In this report, a version in the GWB
format was used. For the other databases, namely SUPCRT, HATCHES, OECD-NEA, and OECD-
NEAupdate, the in-house software FLASK-AQ and its companion software EhpHdraw were used to
draw the Eh-pH diagrams.
The drawing method for Eh-pH diagrams is well explained in many textbooks of chemical ther-
modynamics (e.g. Garrels and Christ, 1965). The algorithm for drawing Eh-pH diagrams is not
documented in the commercially available software FACTSAGE and GWB.
FLASK-AQ calculates concentration of aqueous species in equilibrium and moles of stable solid (if
present) on grids into which Eh and pH are divided, the Eh in 0.005 V increments from -0.8 V to 1.2
V, the pH in increments of 0.04 from 0 to 14, and outputs the dominant species and the stable solid.
Companion program EhpHdraw draws Eh-pH diagrams using the output of FLASK-AQ. This method
resembles that reported by Anderko et al. (1997). Unfortunately, since Anderko et al. (1997) did
not describe their method in detail, I cannot compare the two methods. The accuracy of the present
method for drawing boundaries between dominant species or solids depends on the grid size, which
inevitably leads to errors as large as 0.0025 V and 0.02 units for Eh and pH, respectively. The following
subsections describe the method for drawing Eh-pH diagrams for each database. The database name
and software name (both in abbreviation) are concatenated by a slash (Figure 1).

8
3.1 FACT/FACTSAGE
Eh-pH diagrams are created with EpH of FACTSAGE and saved as a BMP file. This file is used as a
template for the line drawing software Illustrator (Adobe Illustrator) and resized to the common axial
length.

3.2 SUPCRT/FLASK-AQ
The FLASK-AQ input file was created from the output of SUPCRT92. FLASK-AQ creates an inter-
mediate file from which EhpHdraw draws an Eh-pH diagram on the X window system. This Eh-pH
diagram is captured to an X window dump file using ”xwd”, and then converted to a BMP file with Im-
ageMagic. This BMP file is used as a template for Illustrator and resized to the common axial length.
An enormous amount of organic species in this database are expressed stoichiometrically in terms of
C, H, and O as basis species. Calculations reveal that almost all organic species are decomposed under
the stability field of water under ambient conditions.

3.3 LLNL/GWB
The Eh-pH diagram is created with Act2 of GWB and is saved as a PostScript file. This file is converted
to a PDF (portable document file) file with Adobe Acrobat Distiller and opened with Illustrator and
resized to the common axial length.

3.4 JNC-TDB/GWB
The Eh-pH diagram is created with Act2 of GWB and saved as a PostScript file. This file is converted
to a PDF file with Adobe Acrobat Distiller and opened with Illustrator and resized to the common
axial length. All diagrams were first created using 011213g0, and S and U data were updated with
011213g2, fixing the erroneous S and U data in the previous version. Visual inspection confirms that
all diagrams other than those of S and U are identical between 011213g0 and 011213g2, i.e., that all
diagrams from 011213g0 remained unchanged except those of S and U.

3.5 HATCHES/FLASK-AQ
The files of EQ3/6 format data bundled with HATCHES are combined into a single file in which some
aux species with the improper keyword ”basis” were corrected. This file is converted to a FLASK-AQ
input file using the in-house software AIST TDBCONVERT. FLASK-AQ creates the intermediate file
from which EhpHdraw draws an Eh-pH diagram on the X window system. This diagram is captured
to an X window dump file using ”xwd”, and then converted to a BMP file with ImageMagic. This
BMP file is used as a template for Illustrator and resized to the common axial length.
Organic species are expressed stoichiometrically in terms of the ligand species. Note that this
method differs from the case of SUPCRT/FLASK-AQ. However, this difference does not affect the
Eh-pH diagrams because ligand species are not included in the X-H-O system.

3.6 OECD/NEA
The tables listing the Standard Gibbs Free Energy of formation for the elements in the OECD-NEA
Chemical Thermodynamics vol. 1-4 are entered into a spread sheet and saved as a text file and
converted into FLASK-AQ format using in-house software. FLASK-AQ creates the intermediate file
from which EhpHdraw draws the Eh-pH diagram in the X window system. This Eh-pH diagram is
captured to an X window dump file using ”xwd”, and then converted into a BMP file with ImageMagic.
This BMP file is used as a template for Illustrator and resized to the common axial length.

9
Symbol
Database

Ac (JNC-TDB/GWB)
Software
1.2

1.0

0.8

0.6
Stability field
of water
(298.15K, 105 Pa)
0.4

Eh(V)
AcOH[2+]
0.2
Ac[3+] Ac(OH)2[+] Ac(OH)3(c)

0.0
Solid phase
in bold
-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH

Figure 2: Legend of Eh-pH diagram

3.7 OECD-NEA update


The source database of OECD-NEA Chemical Thermodynamics vol. 5 was processed in the same way
as OECD/NEA described above.

4 Explanation of the diagrams and tables


Tables and diagrams are presented in alphabetical order of the chemical symbol of the element. The
tables precede the diagrams for each element. The top row of the table contains the database name.
The database name and software name (both abbreviation) concatenated with a slash (”/”) are found
above the diagram next to the chemical symbol of the element (Figure 2). A blank column in the table
and NODATA in the diagram mean either ”no data for elements” or ”no data for aqueous species of
elements”. The expression of the chemical formula used in the table and diagram is the same as in the
source database, namely ”as is”. This was done to abide by the concept of the database compilers.
Consequently, it should be noted that the expression for hydration and the solid phase differs between
the databases. The expression for the charge has the same style throughout, while the expression for
the solid has many variants: ”am” denotes amorphous, ”c” or ”cr” denotes crystalline, ”s” or no index
indicates no discrimination for amorphous or crystalline. Some solid phases are labeled with mineral
names. FACT database uses ”s1”, ”s2”, ”s3” notation for polymorph phases, and the present report
uses the same notation for the diagram from FACT/FACTSAGE. The names of solid phases in the
table and diagram are typed in bold face. The area between the two diagonal lines from the upper left
to the lower right in the diagram indicates the stability field of water at 298.15 K and 105 Pa. The
tables list chemical species whose Eh-pH diagrams can be drawn individually for the database. Certain
chemical species do not appear in the diagram because they are unstable or no data is available on
them. Thus, it is important to consult the table carefully when using the diagrams.

10
Table 1: List of softwares used

Software Version OS Description


Acrobat Distiller 4.0 Windows 2000 Professional conversion from PS to pdf
convert 5.3.8 Linux (SuSE 7.3) conversion from xwd to bmp
EhpHdraw 1.0 Linux (SuSE 7.3) X window software for Eh-pH drawing
FactSage 5.2 Windows 2000 Server Eh-pH calculation and drawing
FLASK-AQ 1.1 Linux (SuSE 7.3) Eh-pH calculation
GWB 4.0 Windows 2000 Server Eh-pH calculation and drawing
Illustrator 8.0 Windows 2000 Professional final drawing of Eh-pH diagrams
Intel C++ compiler 7.0 Linux (SuSE 7.3) compiling FLASK-AQ and EhpHdraw
pdvips 5.92b p1.6 Linux (Fedra CORE 2) conversion from dvi to PS and printing
pLaTeX tetex 2.0.2 Linux (Fedra CORE 2) document processing of this report
ps2epsi 5.2.1 Linux (Fedra CORE 2) conversion from PS to epsi
StarSuite 6.0 Linux (RedHat 9.0) writing tables of species
tdbconvert 1.0 Linux (RedHat 9.0) database file convert
xwd X11R6.5 Linux (SuSE 7.3) X window dump software

5 Reliability and uncertainty


The reliability and uncertainty of diagrams depend on the following three factors. 1) Reliability of
and error in the data in the databases, 2) Uncertainty of the software used for Eh-pH calculation, 3)
Fidelity of the drawing. The error is not mentioned in the databases except the OECD-NEA Chemical
Thermodynamics Series. The uncertainty in the commercial softwares for drawing Eh-pH diagrams
is not described. The uncertainty in FLASK-AQ depends on grid size, as already mentioned. The
fidelity of the drawing is confirmed within the grid size of FLASK-AQ by visual inspection. Thus,
the overall error excluding errors stemming from the databases and commercial softwares are within
±0.0025 V for Eh and ±0.02 units for pH.

6 Description of the softwares and their execution environments


The software used for Eh-pH calculation are GTT-Technologies FactSage 5.2 and Illinois University
Geochemist’s Workbench 4.0 and the in-house software AIST FLASK-AQ 1.1. FactSage 5.2 and Geo-
chemist’s Workbench 4.0 are executed under a Microsoft Windows 2000 Server on a Dell PowerEdge
2600 (Xeon 2.4GHz x2 SMP with 4GB memory). FLASK-AQ 1.1 is executed under SuSE Linux 7.3
(kernel 2.4.20) on HIT PC (Pentium4 2.8 GHz with 1GB memory). FLASK-AQ 1.1 was compiled with
Intel C++ 7.0 compiler and executed with batch scheduling software LSF 4.2. To obtain the Eh-pH
diagrams from the intermediate file of FLASK-AQ 1.1, the in-house software AIST EhpHdraw was
used. ZZ-HATCHES-15 data was converted into the FLASK-AQ format using the in-house software
AIST TDBCONVERT coded by Nihon sgi. All in-house software of AIST will be released to the
general public in the future.
To obtain snapshots of the Eh-pH diagram drawn by EhpHdraw, the X Window dump software
”xwd” was used. To convert from the XWD to BMP format, ”convert” of ImageMagic was used.
These procedures were carried out under Red Hat Linux 9 or Fedra Core 2 on an IA32 PC.
Conversion from the PostScript file to the PDF file was performed with Adobe Acrobat Distiller
4.0. Trace of the template image, resizing and cosmetics of the diagrams, and outputting to the EPS
file were performed using Adobe Illustrator 8.0 under Microsoft Windows 2000 Professional on an
IA32 PC.
The lists of chemical species in the tables were created with Sun StarSuite 6.0 and saved as
PostScript files and converted into EPS files with ”ps2epsi” under Fedra Core 2 on an IA32 PC. The
final draft of this report was printed out using LaTeX and ”dvips”, on a Laser printer under Fedra

11
Core 2 on an IA32 PC (Table 1).
The names of the software, formats, and hardware are trademarks or registered trademarks and
the property of their owners.

References
Anderko, A. and Shuler, P.J. (1998) A computational approach to predicting the formation of iron
sulfide species using stability diagrams, Computers & Geosciences, 23, 647-658.

Bale, C.W., Chartrand, P., Degtrev, S.A. , Eriksson, G., Hack, K., Ben Mahfoud, R., Melancon, J.,
Pelton, A.D., and Petersen, S. (2002) FactSage thermochemical software and databases, Calphad,
26, 189-228.

Brookins, D.G. (1988) Eh-pH diagrams for geochemistry, Springer-Verlag New York, 176p.

Garrels, R.M. and Christ, C.L. (1965) Solution, minerals and equilibria, Freeman, Cooper & com-
pany, San Francisco, 450p.

Johnson, J.W., Oelkers, E.H., and Helgeson, H.C. (1992) SUPCRT92: a software package for calcu-
lating the standard molal thermodynamic properties of minerals gases, aqueous species, and
reactions from 1 to 5000 bar and 0 to 1000◦ C, Computers & Geosciences, 18, 899-947.

Grenthe, I., Fuger, J., Konings, R.J.M. , Lemire, R.J., Muller, A.B., Nguyen-Trung, C., and Wanner,
H. (1992) Chemical Thermodynamics of Uranium (Wanner, H., Forest, I., Nuclear Energy Agency,
Organisation for Economic Co-operation, Development eds.), vol. 1, Chemical Thermodynamics,
North Holland Elsevier Science Publishers B.V., Amsterdam, 715p.

Guillaumont, R., Fanghanel, T., Neck, V., Fuger, J. , Palmer, D.A., Grenthe, I., and Rand, M.H.
(2003) Update on the chemical thermodynamics of uranium, neptunium, plutonium, americium
and technetium (Mompean, F.J., Illemassene, M., Domenech-Orti, C., and Ben-Said K., Nuclear
Energy Agency Data Bank, Organisation for Economic Co-operation, Development eds.), vol. 5
Chemical Thermodynamics, North Holland Elsevier Science Publishers B.V., Amsterdam, 964p.

Lemire, R.J., Fuger, J., Nitsche, H., Potter, P.E. , Rand, M.H., Rydberg, J., Spahiu, K., Sullivan,
J.C., Ullman, W.J., Vitorge,P., and Wanner, H.(2001) Chemical Thermodynamics of Neptunium
and Plutonium (Nuclear Energy Agency Data Bank, Organisation for Economic Co-operation,
Development ed.), vol. 4, Chemical Thermodynamics, North Holland Elsevier Science Publishers
B.V., Amsterdam. 845p.

Pourbaix, M. (1966) Atlas of electrochemical equilibria in aqueous solutions (English edition), Perg-
amon press, Oxford, 644p.

Rard, J.A., Rand, M.H., Anderegg, G., and Wanner, H. (1999) Chemical Thermodynamics of Tech-
netium (Sandino, M.C.A., Osthols, E., Nuclear Energy Agency Data Bank, Organisation for
Economic Co-operation, Development eds.), vol. 3, Chemical Thermodynamics, North Holland
Elsevier Science Publishers B.V., Amsterdam, 544p.

Silva, R.J., Bidoglio, G., Rand, M.H. , Robouch, P.B., Wanner, H., and Puigdomenech, I. (1995)
Chemical Thermodynamics of Americium (Nuclear Energy Agency, Organisation for Economic
Co-operation, Development ed.), vol. 2, Chemical Thermodynamics, North Holland Elsevier Sci-
ence Publishers B.V., Amsterdam, 374p.

12
Table 2: List of Ac species
FACT SUPCRT LLNL JNC-TDB
Ac[3+], AcOH[2+],
Ac(OH)2[+],
Ac(OH)3(aq),
Ac(OH)3(am),
Ac(OH)3(c)

HATCHES
Ac[3+], AcOH[2+],
Ac(OH)3

13
Ac (FACT/FACTSAGE) Ac (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4

Eh(V)
Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Ac ( LLNL/GWB) Ac (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

AcOH[2+]
0.2 NO DATA 0.2
Ac[3+] Ac(OH)2[+] Ac(OH)3(c)

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 3: Eh-pH diagrams of the system Ac-O-H (1). Ac = 10−10 , 298.15K, 105 Pa.

14
Ac (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4 AcOH[2+]
Eh(V)

0.2 Ac[3+]

0.0
Ac(OH)3

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 4: Eh-pH diagrams of the system Ac-O-H (2). Ac = 10−10 , 298.15K, 105 Pa.

15
16
Table 3: List of Ag species
FACT SUPCRT LLNL JNC-TDB
Ag[+], AgOH(aq), Ag[2+], Ag[+], Ag[+], Silver Ag[+]
Ag(OH)2[-],Ag2O(s), AgOH(aq), AgO[-],
Ag2O2(s), Ag2O3(s), Ag(Native silver)
Ag(Native silver)

HATCHES
Ag[+], Ag(OH)2[-],
AgOH(aq), Ag, Ag2O,
Ag2O2, Ag2O3

17
Ag (FACT/FACTSAGE) Ag (SUPCRT/FLASK-AQ)
1.2 1.2
Ag2O3(s)

1.0 1.0
Ag2O2(s)

0.8 0.8

0.6 0.6
Ag[+] Ag[+]
AgOH(aq) AgOH(aq)
0.4 0.4
Eh(V)

Eh(V)
Ag(OH)2[-] AgO[-]

0.2 0.2

0.0 0.0

Ag(s) Ag(s)
-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Ag (LLNL/GWB) Ag (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6
Ag[+]

0.4 0.4
Eh(V)
Eh(V)

0.2 0.2 Ag[+]

0.0 0.0

-0.2 Ag(s) -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 5: Eh-pH diagrams of the system Ag-O-H (1). Ag = 10−10 , 298.15K, 105 Pa.

18
Ag (HATCHES/FLASK-AQ)
1.2
Ag2O3(s)

1.0
Ag2O2(s)

0.8

Ag[+]
0.6

0.4
Ag(OH)2[-]
Eh(V)

0.2

0.0

Ag(s)
-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 6: Eh-pH diagrams of the system Ag-O-H (2). Ag = 10−10 , 298.15K, 105 Pa.

19
20
Table 4: List of Al species
FACT SUPCRT LLNL JNC-TDB
Al[3+], AlO2[-], AlO[+], HAlO2(aq), Al[3+], Al(OH)2[+], Al[3+], AlOH[2+],
AlOH[2+], Al(s), Al[3+], AlO2[-], Al(OH)3(aq), Al(OH)2[+],
AlH3(s), Al2O3(s), AlOH[2+], Al(OH)4[-] Al(OH)3(aq),
Al2O3(s2), Al2O3(Corundum), Al13O4(OH)24[7+], Al(OH)4[-],
Al2O3(s3), AlO(OH)(Diaspore), Al2(OH)2[4+], Gibbsite
Al2O3(s4), AlO(OH)(Boehmite), Al3(OH)4[5+],
Al(OH)3(s), Al(OH)3(Gibbsite), AlOH[2+],
Al2O3(H2O)(s), AlO[+], HAlO2(aq) Boehmite,
Al2O3(H2O)(s2), Corundum,
Al2O3(H2O)3(s) Diaspore, Gibbsite

HATCHES
Al[3+],
Al(OH)[2+],
Al(OH)2[+],
Al(OH)3(aq),
Al(OH)4[-],
Boehmite,
Corundum,
Diaspore, Gibbsite

21
Al (FACT/FACTSAGE) Al (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 Al2O3(H2O)(s) 0.4 Al[3+] HAlO2(aq)


Eh(V)

Eh(V)
Al[3+]
0.2 0.2
AlOH[2+]
AlOH[2+]
0.0 0.0
AlO2[-]
AlO2[-]
-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Al (LLNL/GWB) Al (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
AlOH[2+] AlOH[2+]
Eh(V)

Eh(V)

0.2 Al[3+] Al(OH)2[+] Al(OH)4[-] 0.2 Al[3+] Al(OH)4[-]

0.0 0.0 Al(OH)2[+]

AlOH3
-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 7: Eh-pH diagrams of the system Al-O-H (1). Al = 10−10 , 298.15K, 105 Pa.

22
Al (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

Al[3+]
0.4
Eh(V)

Al(OH)[2+]
0.2
Al(OH)2[+]

0.0 Al(OH)4[-]

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 8: Eh-pH diagrams of the system Al-O-H (2). Al = 10−10 , 298.15K, 105 Pa.

23
24
Table 5: List of Am species
FACT SUPCRT LLNL JNC-TDB
Am(s), Am(s2), Am Am[3+], Am[4+], AmO Am[3+], AmOH[2+],
(s3), AmO2(s), Am2O3 2[+], AmO Am(OH)2[+], Am(OH)3
(s) 2[2+], Am(OH)2[+], (aq), Am(OH)3(am),
Am(OH)3(aq), AmOH[2 Am(OH)3(c)
+], Am(OH)
3(am), Am(OH)3(c)

HATCHES OECD-NEA OECD-NEA update


Am[3+], Am[4+], AmO Am[4+], Am[2+], Am Am[4+], Am[2+], Am
2[+], AmO 2[2+], Am [3+], AmO2[+], AmO2 [3+], AmO2[+], AmO2
(OH)2[+], Am(OH)3(a [2+], AmOH[2+], Am [2+], AmOH[2+], Am
q), AmOH[2+], Am, A (OH)2[+], Am(OH)3(a (OH)2[+], Am(OH)3(a
m(OH)3, Am2O3, AmH2, q), Am(c), AmO2(c), q), Am(cr), AmO2(c
AmO2, Am(OH)3(cr) Am2O3(c), AmH2(c), A r), Am2O3(cr), AmH2
m(OH)3(am), Am(OH)3 (cr), Am(OH)3(cr)
(c)

25
Am (FACT/FACTSAGE) Am (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 NO AQUEOUS SPECIES DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Am (LLNL/GWB) Am (JNC-TDB/GWB)
1.2 1.2

1.0 1.0
AmO2[+]

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 0.2
Am[3+] Am[3+] Am(OH)2[+] Am(OH)3(c)
AmOH[2+]
0.0 AmOH[2+] 0.0
Am(OH)3(aq)

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 9: Eh-pH diagrams of the system Am-O-H (1). Am = 10−10 , 298.15K, 105 Pa.

26
Am (OECD-NEA/FLASK-AQ)
Am (HATCHES/FLASK-AQ)
1.2 1.2

AmO2[+] AmO2[+]
1.0 1.0

0.8 0.8
AmO2(c)
AmO2(s)
0.6 0.6

Am[3+]
0.4 Am[3+] 0.4
AmOH[2+]
Eh(V)

Eh(V)
AmOH[2+]
0.2 0.2 Am(OH)2[+]

Am(OH)2[+] Am(OH)3(c)
0.0 0.0
Am(OH)3(c)

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Am (OECD-NEA update/FLASK-AQ)
1.2

AmO2[+]
1.0

0.8
AmO2(cr)
0.6

0.4
Eh(V)

Am[3+]
0.2
AmOH[2+]

0.0
Am(OH)2[+]

-0.2 Am(OH)3(cr)

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH

Figure 10: Eh-pH diagrams of the system Am-O-H (2). Am = 10−10 , 298.15K, 105 Pa.

27
28
Table 6: List of As species
FACT SUPCRT LLNL JNC-TDB
AsO2[-], AsO4[3-], AsO2[-], AsO4[3-], As(OH)4[-],
HAsO2(aq), H2AsO3[- HAsO2(aq), H2AsO3[- AsH3(aq), AsO4[3-],
], H2AsO4[2-], ], HAsO4[2-], As(OH)3(aq),
H2AsO4[-], H2AsO4[-], H3AsO4(aq) AsO2OH[2-],
H3AsO4(aq), AsO[+], H2AsO4[-],
As(s), As2O3(s), H3AsO4(aq), HAsO4[2-]
As2O3(s2), As2O5(s), Arsenolite,
As2O5(c),
Claudetite

HATCHES
As(OH)4[-], H2AsO4[-
], As(OH)3(aq),
AsO[+], AsO4[3-],
H3AsO4(aq),
HAsO2(aq), HAsO4[2-
], Arsenolite,
As2O5(c), As4O6,
Claudetite

29
As (FACT/FACTSAGE) As (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

H3AsO4(aq)
0.8 0.8
H3AsO4(aq)
H2AsO4[-]
0.6 0.6
H2AsO4[-]

0.4 0.4
HAsO4[2-] HAsO4[2-]
Eh(V)

Eh(V)
0.2 0.2
AsO4[3-] AsO4[3-]
HAsO2(aq) HAsO2(aq)
0.0 0.0

-0.2 -0.2

-0.4 As(s) -0.4


H2AsO3[-] AsO2[-]
-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

As (LLNL/GWB) As (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8
H3AsO4(aq)

0.6 0.6
H2AsO4[-]

0.4 0.4
Eh(V)

Eh(V)

0.2 As(OH)3(aq) HAsO4[2-] 0.2 NO DATA

0.0 AsO4[3-] 0.0

-0.2 -0.2

-0.4 -0.4
AsH3(aq)
As(OH)4[-]

-0.6 -0.6
AsO2OH[2-]
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 11: Eh-pH diagrams of the system As-O-H (1). As = 10−10 , 298.15K, 105 Pa.

30
As (HATCHES/FLASK-AQ)
1.2

1.0
H3AsO4(aq)
0.8

0.6 H2AsO4[-]

0.4
HAsO4[2-]
Eh(V)

0.2

AsO4[3-]
0.0
As(OH)3(aq)

-0.2

-0.4

As(OH)4[-]
-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 12: Eh-pH diagrams of the system As-O-H (2). As = 10−10 , 298.15K, 105 Pa.

31
Table 7: List of Au species
FACT SUPCRT LLNL JNC-TDB
AuO3[3-], HAuO3[2- Au[3+], Au[+], Au[+], Au[3+], Gold
], H2AuO3[-], Au(Native gold)
Au(OH)3(aq),
Au2O3(s),
Au(OH)3(s), Au(s)

32
Au (FACT/FACTSAGE) Au (SUPCRT/FLASK-AQ)
1.2 1.2
Au[+]

1.0 Au(OH)3(aq) 1.0

0.8 H2AuO3[-] 0.8

HAuO3[2-]
0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 Au(s) 0.2 Au(s)

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Au (LLNL/GWB) Au (JNC-TDB/GWB)
1.2 1.2
Au[+]

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 Au(s) 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 13: Eh-pH diagrams of the system Au-O-H. Au = 10−10 , 298.15K, 105 Pa.

33
34
Table 8: List of B species
FACT SUPCRT LLNL JNC-TDB
BH4[-], BO2[-], BO2[-], B(OH)3(aq) B(OH)3(aq), B(OH)3(aq), H2BO3[-
B4O7[2-], H2BO3[-], B(OH)4[-], ], B(c), B2O3(c),
H3BO3(aq), B2O(OH)5[-], B(OH)3(c), B(g)
H2BO3(H2O2)[-], B3O3(OH)4[-],
HB4O7[-], H2B4O7(aq), B4O5(OH)4[2-], BH4[-
H5(BO3)2(H2O2)2[-], ], B(OH)3(c,Boric
B(s), B10H14(s), acid)
B2O3(s), HBO2(s),
HBO2(s2), HBO2(s3),
H3BO3(s), B3H3O3(s),
B2(OH)4(s)

HATCHES
B(OH)3(aq), B4O7[2-
], BH[4-],
H2B4O7(aq), H2BO3[-],
HB4O7[-], B2O3,
Boric Acid,
H3BO3(c), HBO2

35
B (FACT/FACTSAGE) B (SUPCRT/FLASK-AQ)
1.2 1.2
H2BO3(H2O2)[-]

1.0 1.0

0.8 0.8

B(OH)3(aq)
0.6 H3BO3(aq) 0.6

0.4 0.4
Eh(V)

Eh(V)
BO2[-] BO2[-]
0.2 0.2

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6
BH4[-]
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

B (LLNL/GWB) B (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 B(OH)3(aq) B(OH)4[-] 0.2 B(OH)3(aq) H2BO3[-]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

BH4[-]
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 14: Eh-pH diagrams of the system B-O-H (1). B = 10−10 , 298.15K, 105 Pa.

36
B (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6
B(OH)3(aq)

0.4
Eh(V)

H2BO3[-]
0.2

0.0

-0.2

-0.4

-0.6
BH[4-]
-0.8
1 3 5 7 9 11 13
pH


Figure 15: Eh-pH diagrams of the system B-O-H (2). B = 10−10 , 298.15K, 105 Pa.

37
38
Table 9: List of Ba species
FACT SUPCRT LLNL JNC-TDB
Ba[2+], BaOH[+], Ba[2+], BaOH[+] Ba[2+], BaOH[+], Ba[2+], BaOH[+],
Ba(s), BaH2(s), Ba(OH)2*8H2O(c), Ba(c), BaO(c)
BaO(s), BaO2(s), BaO(c)
Ba(OH)2(s),
Ba(OH)2(H2O)8(s)

HATCHES
Ba[2+], Ba(OH)[+],
Ba(OH)2*8H2O, BaO(c)

39
Ba (FACT/FACTSAGE) Ba (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 BaO2(s) 1.0

0.8 0.8

0.6 0.6

0.4 0.4
BaOH[+] BaOH[+]
Eh(V)

Eh(V)
Ba[2+] Ba[2+]
0.2 0.2

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Ba (LLNL/GWB) Ba (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 Ba[2+] BaOH[+] 0.2 Ba[2+] BaOH[+]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 16: Eh-pH diagrams of the system Ba-O-H (1). Ba = 10−10 , 298.15K, 105 Pa.

40
Ba (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4
Ba[2+]
Eh(V)

0.2

0.0
Ba(OH)[+]

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 17: Eh-pH diagrams of the system Ba-O-H (2). Ba = 10−10 , 298.15K, 105 Pa.

41
42
Table 10: List of Be species
FACT SUPCRT LLNL JNC-TDB
Be[2+], BeO2[2-], Be[2+], BeO2[2-],
Be3(OH)3[3+], BeOH[+], BeO(aq),
Be(s), Be(s2), HBeO2[-]
BeO(s), BeO(s2),
Be(OH)2(s),
Be(OH)2(s2)

HATCHES
Be[2+], BeOH[+],
Be(OH)2(aq),
Be(OH)3[-],
Be(OH)4[2-],
Be2(OH)[3+],
Be3(OH)3[3+],
Be5(OH)6[4+],
Be6(OH)8[4+],
Be(OH)2(alpha),
Be(OH)2(beta)

43
Be (FACT/FACTSAGE) Be (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

Be[2+] Be[2+]
0.4 0.4
Eh(V)

Eh(V)
BeOH[+]
0.2 0.2 BeO(aq)

Be(OH)2(s2)
0.0 0.0
HBeO2[-]
BeO2[2-]
-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Be (LLNL/GWB) Be (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)
Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 18: Eh-pH diagrams of the system Be-O-H (1). Be = 10−10 , 298.15K, 105 Pa.

44
Be (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4
Eh(V)

Be[2+]
0.2

Be(OH)2(aq)
0.0
Be(OH)3[-]

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 19: Eh-pH diagrams of the system Be-O-H (2). Be = 10−10 , 298.15K, 105 Pa.

45
Table 11: List of Bi species
FACT SUPCRT LLNL JNC-TDB
Bi[3+], BiO[+], Bi[3+], BiO[+], Bi[3+], BiOH[2+],
BiOH[2+], BiOH[2+], Bi(OH)2[+],
Bi6O6[6+], HBiO2(aq), BiO2[-] Bi(OH)3(aq),
Bi6O6(OH)3[3+], Bi(OH)4[-],
Bi9(OH)20[7+], Bi6(OH)12[6+],
Bi9(OH)21[6+], Bi9(OH)20[7+],
Bi9(OH)22[5+], Bi9(OH)21[6+],
Bi(s), Bi2O3(s), Bi9(OH)22[5+],
Bi2O3(s2), BiOOH(s) Bi3(OH)4[5+]
Bi(c), Bi2O3(s)

46
Bi (FACT/FACTSAGE) Bi (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 Bi[3+] 0.8 Bi[3+]

0.6 0.6 BiOH[2+]

BiO[+]
0.4 0.4

Eh(V)
Eh(V)

BiO[+]
0.2 0.2

HBiO2(aq)
0.0 BiOOH(s) 0.0

-0.2 -0.2

Bi(s) BiO2[-]
-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Bi (LLNL/GWB) Bi (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8 BiOH[2+]

Bi[3+]
0.6 0.6

Bi(OH)2[+] Bi(OH)3(aq)
0.4 0.4
Eh(V)

Eh(V)

Bi(OH)4[-]
0.2 NO DATA 0.2

0.0 0.0

-0.2 -0.2

-0.4 -0.4
Bi(c)

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 20: Eh-pH diagrams of the system Bi-O-H. Bi = 10−10 , 298.15K, 105 Pa.

47
Table 12: List of Br species
FACT SUPCRT LLNL JNC-TDB
Br[-], Br2(aq), Br[-], Br3[-], Br[-] Br[-], Br2(aq),
Br3[-], Br5[-], BrO[-], BrO3[-], Br2(l), BrO[-],
BrO[-], BrO3[-], HBrO(aq), BrO4[-] BrO3[-], HBrO(aq),
HBrO(aq) Br(g), Br2(g),
HBr(g)

48
Br (FACT/FACTSAGE) Br (SUPCRT/FLASK-AQ)
1.2 1.2
BrO4[-]
1.0 1.0
BrO3[-]
BrO3[-]
0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 Br[-] 0.2 Br[-]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Br (LLNL/GWB) Br (JNC-TDB/GWB)
1.2 1.2

1.0 1.0 BrO3[-]

0.8 0.8

0.6 0.6
Br2(l)
0.4 0.4
Eh(V)

Eh(V)

0.2 Br[-] 0.2

0.0 0.0 Br[-]

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 21: Eh-pH diagrams of the system Br-O-H. Br = 10−10 , 298.15K, 105 Pa.

49
Table 13: List of C species (1)
FACT SUPCRT LLNL JNC-TDB
CH4(aq), C2H2(aq), CH4(aq,Methan), C2H2 HCO3[-], (O- CO3[2-], CH4(aq),
C2H4(aq), C2H6(aq), (aq,Ethyne), phth)[2-], CH3COO[- HCO3[-], CO2(aq),
CO(aq), CO2(aq), C2H4(aq,Ethylene), ], CH4(aq), C(c), CH4(g), C(g),
CO3[2-], C2O4[2-], C2H6(aq,Ethane), CO2(aq), CO3[2-], CO(g), CO2(g)
CH3OH(aq), C2H5O[-], CO(aq), CO2(aq), H(O-phth)[-], H2(O-
CH3CH2OH(aq), CO3[2-], C2O4[2-] phth), HCH3COO,
HCOO[-], HCOOH(aq), (Oxalate), Graphite, O-phth
CH3COO[-], CH3OH(aq,Methanol), acid(c), CH4(g),
CH3COOH(aq), HCO3[- C2H5OH(aq,Ethanol), CO2(g)
], HC2O4[-], C(s), HCO2[-](Formate),
C(s2) H2CO2(aq, Formic-
acid), C2H3O2[-]
(Acetate),
C2H4O2(aq,Acetic-
acid), HCO3[-],
C2HO4[-](H-
Oxalate), C4H9OH
(aq,1-Butanol),
C4H8(aq,1-Butene),
C4H6(aq,1-Butyne),
C7H15OH
(aq,1-Heptanol),
C7H14(aq,1-Heptene),
C7H12(aq,1-Heptyne),
C6H13OH(aq,1-
Hexanol), C6H12(aq,
1-Hexene), C6H10(aq,
1-Hexyne),
C8H17OH(aq,1-
Octanol), C8H16(aq,
1-Octene), C8H14(aq,
1-Octyne),
C5H11OH(aq,1-
Pentanol), C5H10(aq,
1-Pentene), C5H8(aq,
1-Pentyne),
C3H7OH(aq,1-
Propanol), C3H6 (aq,
1-Propene), C3H4(aq,
1-Propyne),
C4H8O(aq,2-
Butanone), C7H14O
(aq,2-Heptanone),
C6H12O(aq,2-
Hexanone), C4H7O3[-
](2-
Hydroxybutanoate),
C4H8O3(aq,2-
Hydroxybutanoic),
C10H19O3[-]
(2-
Hydroxydecanoate),
C10H20O3(aq,2-
Hydroxydecanoic),
C7H13O3[-](2-
Hydroxyheptanoate),
C7H14O3(aq,2-
Hydroxyheptanoic),
C6H11O3[-](2-
Hydroxyhexanoate),
C6H12O3(aq,2-
Hydroxyhexanoic),
C9H17O3[-](2-
Hydroxynonanoate),
C9H18O3(aq,2-
Hydroxynonanoic),

50
Table 14: List of C species (2)
C (CONTINUED)

FACT SUPCRT LLNL JNC-TDB


C8H15O3[-](2-
Hydroxyoctanoate),
C8H16O3(aq,2-
Hydroxyoctanoic),
C5H9O3[-](2-
Hydroxypentanoate),
C5H10O3(aq,2-
Hydroxypentanoic),
C8H16O(aq,2-
Octanone),
C5H10O(aq,2-
Pentanone), C3H6O
(aq,Acetone),
C6H8O4[2-]
(Adipate), C6H10O4
(aq,Adipic-acid),
C9H16O4 (aq,Azelaic-
acid),
C9H14O4[2-]
(Azelate), C6H6(aq,
Benzene), C7H5O2[-]
(Benzoate),
C7H6O2(aq,Benzoic-
acid), C4H10(aq,
Butane), C4H8O2(aq,
Butanoic-acid),
C6H4OHCH3(aq,o-
Cresol),
C6H4OHCH3(aq,m-
Cresol),
C6H4OHCH3(aq,p-
Cresol), C10H19O2[-]
(Decanoate),
C10H20O2(aq,Decanoic-
acid),
C6H3OHCH3CH3(aq,
2-3DMP),
C6H3OHCH3CH3(aq,
2-4DMP),
C6H3OHCH3CH3(aq,
2-5DMP),
C6H3OHCH3CH3(aq,
2-6DMP),
C6H3OHCH3CH3(aq,
3-4DMP),
C6H3OHCH3CH3(aq,
3-5DMP),
C12H23O2[-]
(Dodecanoate),
C12H24O2
(aq,Dodecanoic-
acid),
CH3COOCH2CH3(aq,
Ethylacetate),
C6H5C2H5(aq,
Ethylbenzene),
C5H6O4[2-
](Glutarate), C5H8O4
(aq,Glutaric-acid),
C2H3O3[-
](Glycolate), C2H4O3
(aq,Glycolic-acid),
C6H9O4[-](H-
Adipate), C9H15O4[-]
(H-Azelate),

51
C (FACT/FACTSAGE) C (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 CO2(aq) 0.4 CO2(aq)


Eh(V)

Eh(V)
0.2 0.2 HCO3[-]
HCO3[-]

0.0 0.0 CO3[2-]


CO3[2-]

-0.2 -0.2 CH4(aq)

-0.4 -0.4 H-SUCCINATE(aq)


CH4(aq)

-0.6 -0.6 HEPTANOATE(aq)

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

C (LLNL/GWB) C (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

CO2(aq)
0.6 0.6
CO2(aq)
HCO3[-]
0.4 0.4 HCO3[-]
CO3[2-]
Eh(V)

Eh(V)

CO3[2-]
0.2 0.2

0.0 0.0

-0.2 -0.2

-0.4 -0.4
CH4(aq) CH4(aq)
-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 22: Eh-pH diagrams of the system C-O-H (1). C = 10−10 , 298.15K, 105 Pa.

52
C (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6
H2CO3(aq)
0.4
Eh(V)

0.2 HCO3[-]

0.0
CO3[2-]

-0.2
CH4(aq)
-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 23: Eh-pH diagrams of the system C-O-H (2). C = 10−10 , 298.15K, 105 Pa.

53
54
Table 15: List of Ca species
FACT SUPCRT LLNL JNC-TDB
Ca[2+], CaOH[+], Ca[2+], CaOH[+], Ca[2+], CaOH[+], Ca[2+], CaOH[+],
Ca(s), Ca(s2), CaO(Lime) Ca(OH)2(c), Lime, CaO(s, Lime_qu),
CaH2(s), CaO2(s), Portlandite Ca(c), CaO(c),
Ca(OH)2(s), CaO(s) Ca(g)

HATCHES
Ca[2+], Ca(OH)[+],
Ca(OH)2, CaO

Remarks
JNC-TDB: Detailed description of Lime_qu is not given, it may be lime quenched?

55
Ca (FACT/FACTSAGE) Ca (SUPCRT/FLASK-AQ)
1.2 1.2
CaO2(s)

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 Ca[2+] 0.2 Ca[2+]

CaOH[+] CaOH[+]
0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Ca (LLNL/GWB) Ca (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 0.2
Ca[2+] CaOH[+] Ca[2+] CaOH[+]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 24: Eh-pH diagrams of the system Ca-O-H (1). Ca = 10−10 , 298.15K, 105 Pa.

56
Ca (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4
Eh(V)

Ca[2+]
0.2

0.0

Ca(OH)[+]
-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 25: Eh-pH diagrams of the system Ca-O-H (2). Ca = 10−10 , 298.15K, 105 Pa.

57
58
Table 16: List of Cd species
FACT SUPCRT LLNL JNC-TDB
Cd[2+], CdO2[2-], Cd[2+], CdO2[2-],
CdOH[+], HCdO2[-], CdOH[+], HCdO2[-],
Cd(OH)2(aq), Cd(s), CdO(aq)
CdO(s), Cd(OH)2(s)

HATCHES
Cd[2+],
Cd(OH)2(aq),
Cd(OH)3[-],
Cd(OH)4[2-],
Cd2OH[3+],
Cd4(OH)4[4+],
CdOH[+], Cd(OH)2

59
Cd (FACT/FACTSAGE) Cd (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 Cd[2+] 0.4 Cd[2+]

Eh(V)
Eh(V)

0.2 0.2 CdOH[+]


CdOH[+]
Cd(OH)2(aq) CdO(aq)
0.0 0.0
HCdO2[-]

-0.2 CdO2[2-] -0.2


HCdO2[-]

-0.4 -0.4

-0.6 -0.6

Cd(s)
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Cd (LLNL/GWB) Cd (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

NO DATA
0.2 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 26: Eh-pH diagrams of the system Cd-O-H (1). Cd = 10−10 , 298.15K, 105 Pa.

60
Cd (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4
Cd[2+]
Eh(V)

0.2

Cd(OH)[+]
0.0

Cd(OH)2(aq)
-0.2

Cd(OH)3[-]
-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 27: Eh-pH diagrams of the system Cd-O-H (2). Cd = 10−10 , 298.15K, 105 Pa.

61
62
Table 17: List of Ce species
FACT SUPCRT LLNL JNC-TDB
Ce[3+], Ce[4+], Ce[3+], Ce[4+],
Ce(s), Ce(s2), Ce[2+], CeOH[2+],
CeH2(s), CeO2(s), CeO[+], CeO2H (aq),
Ce2O3(s), Ce6O11(s), CeO2[-]
Ce18O31(s)

HATCHES
Ce[3+],
Ce2(OH)2[4+],
Ce3(OH)5[4+],
CeOH[2+], Ce(OH)3,
Ce2O3

63
Ce (FACT/FACTSAGE) Ce (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Ce[3+]

Eh(V)
Eh(V)

CeO2(s)
Ce[3+]
0.2 0.2

CeO[+]
0.0 0.0
CeO2H(aq)

-0.2 -0.2 CeO2[-]

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Ce (LLNL/GWB) Ce (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 28: Eh-pH diagrams of the system Ce-O-H (1). Ce = 10−10 , 298.15K, 105 Pa.

64
Ce (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4
Ce[3+]
Eh(V)

0.2

CeOH[2+]
0.0

Ce(OH)3(s)
-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 29: Eh-pH diagrams of the system Ce-O-H (2). Ce = 10−10 , 298.15K, 105 Pa.

65
Table 18: List of Cl species
FACT SUPCRT LLNL JNC-TDB
Cl2(aq), Cl3[-], Cl[-], ClO[-], Cl[-], ClO4[-], Cl[-], ClO[-],
ClO2(aq), Cl[-], ClO2[-], ClO3[-], HCl(aq) ClO2[-], ClO3[-],
ClO[-], ClO2[-], ClO4[-], HClO(aq), ClO4[-], HClO(aq),
ClO3[-], ClO4[-], HClO2(aq), HCl(aq) HClO2(aq), Cl(g),
HOCl(aq), HClO2(aq) Cl2(g), HCl(g)

66
Cl (FACT/FACTSAGE) Cl (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 ClO4[-] 1.0


ClO4[-]

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 Cl[-] 0.2 Cl[-]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Cl (LLNL/GWB) Cl (JNC-TDB/GWB)
1.2 1.2

1.0 1.0
ClO4[-] ClO4[-]

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)
Eh(V)

0.2 Cl[-] 0.2


Cl[-]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 30: Eh-pH diagrams of the system Cl-O-H. Cl = 10−10 , 298.15K, 105 Pa.

67
68
Table 19: List of Cm species
FACT SUPCRT LLNL JNC-TDB
Cm[3+], CmOH[2+],
Cm(OH)2[+],
Cm(OH)3(aq),
Cm(OH)3(am),
Cm(OH)3(c)

HATCHES
Cm[3+], Cm[4+],
Cm(OH)[2+],
Cm(OH)2[+],
Cm(OH)3, Cm2O3, CmO2

69
Cm (FACT/FACTSAGE) Cm (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 NO DATA 0.2
NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Cm (LLNL/GWB) Cm (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 0.2
Cm[3+] Cm(OH)2[+]
NO DATA
CmOH[2+] Cm(OH)3(c)
0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 31: Eh-pH diagrams of the system Cm-O-H (1). Cm = 10−10 , 298.15K, 105 Pa.

70
Cm (HATCHES/FLASK-AQ)
1.2

CmO2(s)
1.0

0.8

0.6

0.4
Eh(V)

Cm[3+]
0.2 Cm(OH)[2+]

Cm(OH)2[+]
0.0
Cm(OH)3(s)

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 32: Eh-pH diagrams of the system Cm-O-H (2). Cm = 10−10 , 298.15K, 105 Pa.

71
72
Table 20: List of Co species
FACT SUPCRT LLNL JNC-TDB
Co[2+], Co[3+], Co[2+], Co[3+], Co[2+], Co[3+], Co[2+], CoO(s,
HCoO2[-], HCoO2[-], CoO(aq), Co(OH)2(aq), COBALTO2)
Co(OH)2(aq), Co(s), CoOH[+], CoO2[2-], Co(OH)3[-],
Co(s2), CoO(s), CoOH[2+] Co(OH)4[2-],
Co3O4(s), Co(OH)2(s) Co2(OH)3[+],
Co4(OH)4[4+],
CoOH[+], HCoO2[-],
Co(OH)2(s,pink),
Co3O4, CoO

HATCHES
Co[2+], Co[3+],
Co(OH)2(aq),
Co(OH)3[-],
Co(OH)4[2-],
Co2OH[3+],
Co4(OH)4[4+],
CoOH[+], Co(OH)2,
Co3O4, CoO

73
Co (FACT/FACTSAGE) Co (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
Co(OH)2(aq) Co[2+] HCoO2[-]
0.2 0.2

0.0 0.0 CoO(aq)

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Co (LLNL/GWB) Co (JNC-TDB/GWB)
1.2 1.2
Co3O4(s)
1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 0.2
Co[2+] Co[2+] COBALTO2(s)
HCoO2[-]
0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 33: Eh-pH diagrams of the system Co-O-H (1). Co = 10−10 , 298.15K, 105 Pa.

74
Co (HATCHES/FLASK-AQ)
1.2

1.0

0.8 Co3O4(s)

0.6

0.4 Co[2+]
Eh(V)

0.2

0.0 Co(OH)2(aq)

Co(OH)3[-]
-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 34: Eh-pH diagrams of the system Co-O-H (2). Co = 10−10 , 298.15K, 105 Pa.

75
76
Table 21: List of Cr species
FACT SUPCRT LLNL JNC-TDB
Cr[2+], Cr[3+], Cr[2+], Cr[3+], Cr[3+], Cr[2+],
CrO4[2-], Cr2O7[2-], CrO4[2-], Cr2O7[2-], CrO4[2-], CrO4[3-],
CrOH[2+], HCrO4[-], CrOH[2+], HCrO4[-], Cr(OH)2[+],
Cr(s), CrO2(s), HCrO2(aq), CrO2[-], Cr(OH)3(aq),
CrO3(s), Cr2O3(s), CrO[+] Cr(OH)4[-],
Cr3O4(s), Cr5O12(s), Cr2(OH)2[4+],
Cr8O21(s) Cr2O7[2-],
Cr3(OH)4[5+],
CrOH[2+],
H2CrO4(aq), HCrO4[-
], Cr2O3(s),
CrO2(s), CrO3(s)

HATCHES
Cr[3+], Cr[2+],
CrO4[2-],
Cr(OH)2[+],
Cr(OH)3(aq),
Cr(OH)4[-],
Cr2(OH)2[4+],
Cr2O7[2-],
Cr3(OH)4[4+],
CrOH[2+],
H2CrO4(aq), HCrO4[-
], Cr(OH)3, Cr2O3,
CrO2

77
Cr (FACT/FACTSAGE) Cr (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 HCrO4[-] 0.8 HCrO4[-]

0.6 0.6

Cr[3+]
0.4 CrO4[2-] 0.4 Cr[3+] CrO4[2-]
Eh(V)

Eh(V)
0.2 0.2
CrOH[2+]

CrOH[2+]
0.0 0.0 CrO[+]

Cr2O3(s) HCrO2(aq)
-0.2 -0.2
CrO2[-]

-0.4 -0.4

-0.6 Cr[2+] -0.6 Cr[2+]

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Cr (LLNL/GWB) Cr (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

HCrO4[-]
0.8 0.8

0.6 0.6

0.4 CrO4[2-] 0.4


Eh(V)

Eh(V)

Cr[3+]
0.2 0.2 NO DATA

CrOH[2+]
0.0 0.0
CrO4[3-]

-0.2 -0.2
Cr2O3(s)

-0.4 -0.4

-0.6 Cr(OH)4[-] -0.6


Cr[2+]

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 35: Eh-pH diagrams of the system Cr-O-H (1). Cr = 10−10 , 298.15K, 105 Pa.

78
Cr (HATCHES/FLASK-AQ)
1.2

HCrO4[-]
1.0
CrO4[2-]

0.8

0.6
Cr[3+]

0.4
Eh(V)

0.2

0.0
Cr2O3(s)
-0.2

-0.4

-0.6 Cr[2+]

-0.8
1 3 5 7 9 11 13
pH


Figure 36: Eh-pH diagrams of the system Cr-O-H (2). Cr = 10−10 , 298.15K, 105 Pa.

79
80
Table 22: List of Cs species
FACT SUPCRT LLNL JNC-TDB
Cs[+], Cs(s), Cs[+], CsOH(aq) Cs[+] Cs[+], Cs(c),
CsO2(s), Cs2O(s), Cs2O(s), CsOH(s),
Cs2O3(s), CsOH(s), Cs(g)
CsOH(s2), CsOH(s3)

HATCHES
Cs[+], CsO, CsOH

81
Cs (FACT/FACTSAGE) Cs (SUPCRT/FLASK-AQ)
1.2 1.2

CsO2(s)
1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 Cs[+] 0.2 Cs[+]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Cs (LLNL/GWB) Cs (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)
Eh(V)

0.2 Cs[+] 0.2 Cs[+]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 37: Eh-pH diagrams of the system Cs-O-H (1). Cs = 10−10 , 298.15K, 105 Pa.

82
Cs (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4
Eh(V)

0.2 Cs[+]

0.0

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 38: Eh-pH diagrams of the system Cs-O-H (2). Cs = 10−10 , 298.15K, 105 Pa.

83
84
Table 23: List of Cu species
FACT SUPCRT LLNL JNC-TDB
Cu[+], Cu[2+], Cu[+], Cu[2+], Cu[+], Cu[2+],
CuO2[2-], HCuO2[-], CuO2[2-], HCuO2[-], CuOH[+], Copper,
Cu(OH)2(s), Cu (s), CuOH[+], CuO(aq), Cuprite, Tenorite
CuO(s), Cu2O(s) Cu(Native Copper),
CuO(Tenorite), Cu2O
(Cuprite)

HATCHES
Cu[2+], Cu[+],
Cu(OH)4[2-],
Cu2(OH)2[2+],
Copper, Cuprite,
Tenorite

85
Cu (FACT/FACTSAGE) Cu (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 Cu[2+] 0.6 Cu[2+]

0.4 Cu(OH)2(s) 0.4


CuO(aq)
Eh(V)

Eh(V)
CuO2[2-]
0.2 HCuO2[-] 0.2

CuO2[2-] HCuO2[-]
Cu[+] Cu[+]
0.0 0.0
Cu2O(s) Cuprite

-0.2 -0.2
Cu(s) Cu(s)

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Cu (LLNL/GWB) Cu (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

Cu[2+]
0.6 0.6

CuOH[+]
0.4 0.4
Eh(V)

Eh(V)

Tenorite
NO DATA
0.2 0.2

0.0 Cu[+] 0.0

Cuprite
-0.2 -0.2

Copper
-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 39: Eh-pH diagrams of the system Cu-O-H (1). Cu = 10−10 , 298.15K, 105 Pa.

86
Cu (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6 Cu[2+]

0.4
Tenorite
Eh(V)

0.2
Cu(OH)4[2-]

0.0 Cu[+]
Cuprite

-0.2
Copper

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 40: Eh-pH diagrams of the system Cu-O-H (2). Cu = 10−10 , 298.15K, 105 Pa.

87
Table 24: List of Dy species
FACT SUPCRT LLNL JNC-TDB
Dy[3+], Dy(s), Dy[3+], Dy[2+],
Dy(s2), Dy2O3(s) Dy[4+], DyOH[2+],
DyO[+], DyO2H(aq),
DyO2[-]

88
Dy (FACT/FACTSAGE) Dy (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4 Dy[3+]


Eh(V)

Eh(V)
DyOH[2+]
0.2 Dy[3+] Dy2O3(s) 0.2
DyO[+]
DyO2[-]
0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Dy (LLNL/GWB) Dy (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 41: Eh-pH diagrams of the system Dy-O-H. Dy = 10−10 , 298.15K, 105 Pa.

89
Table 25: List of Er species
FACT SUPCRT LLNL JNC-TDB
Er[3+], Er(s), Er[3+], Er[2+],
Er2O3(s), Er2O3(s2) Er[4+], ErOH[2+],
ErO[+], ErO2H(aq),
ErO2[-]

90
Er (FACT/FACTSAGE) Er (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Er[3+] Er[3+]
Er2O3(s)

Eh(V)
Eh(V)

0.2 0.2 ErOH[2+]

ErO[+]
0.0 0.0
ErO2[-]

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Er (LLNL/GWB) Er (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)
Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 42: Eh-pH diagrams of the system Er-O-H. Er = 10−10 , 298.15K, 105 Pa.

91
92
Table 26: List of Eu species
FACT SUPCRT LLNL JNC-TDB
Eu[2+], Eu[3+], Eu[2+], Eu[3+], Eu[3+], Eu[2+],
Eu(s), EuH2(s), Eu[4+], EuOH[2+], Eu(OH)2[+],
EuO(s), Eu2O3(s), EuO[+], EuO2H(aq), EuOH[2+], Eu(s),
Eu2O3(s2), Eu3O4(s), EuO2[-] Eu(OH)3(s),
EuO3H3(s) Eu2O3(cubic),
Eu2O3(monoclinic),
Eu3O4(s), EuO(s)

HATCHES
Eu[3+], Eu(OH)[2+],
Eu, Eu(OH)3,
Eu2O3(cubic),
Eu2O3(monoclinic),
Eu3O4, EuO

93
Eu (FACT/FACTSAGE) Eu (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eu[3+]
Eu[3+] EuO3H3(s)
Eh(V)

Eh(V)
0.2 0.2
EuOH[2+]
EuO[+]
0.0 0.0
EuO2[-]

-0.2 -0.2

-0.4 -0.4

-0.6 Eu[2+] -0.6 Eu[2+]

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Eu (LLNL/GWB) Eu (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 Eu[3+] 0.4


Eh(V)

Eh(V)

Eu(OH)2[+]
0.2 Eu(OH)3(s) 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 Eu[2+] -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 43: Eh-pH diagrams of the system Eu-O-H (1). Eu = 10−10 , 298.15K, 105 Pa.

94
Eu (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4
Eu[3+]
Eh(V)

0.2
Eu(OH)[2+]
0.0
Eu(OH)3(s)

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 44: Eh-pH diagrams of the system Eu-O-H (2). Eu = 10−10 , 298.15K, 105 Pa.

95
96
Table 27: List of F species
FACT SUPCRT LLNL JNC-TDB
F[-], HF(aq), HF2[-] F[-], HF(aq), HF2[-] F[-], H2F2, HF, F-, HF(aq), HF2[-],
HF2[-] F(g), F2(g), HF(g)

HATCHES
F[-], HF(aq), HF2[-]

97
F (FACT/FACTSAGE) F (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
HF(aq) F[-] HF(aq) F[-]
Eh(V)

Eh(V)
0.2 0.2

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

F (LLNL/GWB) F (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 HF F[-] 0.2 HF(aq) F[-]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 45: Eh-pH diagrams of the system F-O-H (1). F = 10−10 , 298.15K, 105 Pa.

98
F (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4
Eh(V)

HF(aq)
0.2

F[-]
0.0

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 46: Eh-pH diagrams of the system F-O-H (2). F = 10−10 , 298.15K, 105 Pa.

99
100
Table 28: List of Fe species
FACT SUPCRT LLNL JNC-TDB
Fe[2+], Fe[3+], HFeO2(aq), FeO2[-], Fe[2+], Fe[3+], Fe[2+], Fe[3+],
FeOH[+], FeOH[2+], FeO(aq), Fe[2+], Fe(OH)2(aq), FeOH[2+],
HFeO2[-], Fe[3+], FeOH[+], Fe(OH)2[+], Fe(OH)2[+],
Fe(OH)2[+],FeO2[2- FeOH[2+], HFeO2[-], Fe(OH)3(aq), Fe(OH)3(aq),
], Fe(OH)3(aq), FeO[+], FeO Fe(OH)3[-], FeOH4[-],
Fe2(OH)2[4+], (Ferrous-oxide), Fe(OH)4[-], Fe2(OH)2[4+],
Fe(s), Fe(s2), Fe2O3(Hematite), Fe2(OH)2[4+], Fe3(OH)4[5+],
Fe2O3(s2), Fe3O4(Magnetite) Fe3(OH)4[5+], FeOH[+],
Fe2O3(s3), FeOH[+], Fe(OH)2(aq),
Fe3O4(s2), FeOH[2+], Fe(OH)3[-],
Fe3O4(s3), Fe(OH)2(ppd), Fe(OH)3(a)
Fe3O4(s4), Fe(OH)3(ppd), Hematite,
Fe(OH)2(s), FeO(c) Magnetite,
Fe(OH)3(s), Goethite, Goethite
Fe2O3(H2O)(s), FeO Hematite,
(s), Fe2O3(s), Magnetite, Wustite
Fe3O4(s)

HATCHES
Fe[2+], Fe[3+],
Fe(OH)[+],
Fe(OH)2(aq),
Fe(OH)2[+],
Fe(OH)3(aq),
Fe(OH)3[-],
Fe(OH)4[-],
Fe(OH)4[2-],
Fe2(OH)2[4+],
Fe3(OH)4[5+],
FeOH[2+], Fe(OH)2,
Fe(OH)3, FeO(c),
Goethite,
Hematite,
Magnetite, Wustite

101
Fe (FACT/FACTSAGE) Fe (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 Fe[3+] 1.0 Fe[3+] FeOH[2+]


FeOH[2+]
FeO[+]
0.8 0.8

0.6 0.6
Fe2O3(s)

0.4 0.4

Eh(V)
Eh(V)

Fe2O3(s) FeO2[-]
0.2 0.2
Fe[2+]
Fe[2+]

0.0 0.0

-0.2 -0.2

-0.4 FeOH[+] -0.4 FeOH[+]


Fe3O4(s)

-0.6 -0.6 HFeO2[-]


HFeO2[-]
Fe(s)
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Fe (LLNL/GWB) Fe (JNC-TDB/GWB)
1.2 1.2

Fe[3+]
1.0 1.0
Fe[3+]FeOH[2+] FeOH[2+]
Fe(OH)2[+]
0.8 0.8

0.6 0.6
Hematite
Hematite
0.4 0.4
Eh(V)

Eh(V)

Fe(OH)4[-] FeOH4[-]
0.2 Fe[2+] 0.2 Fe[2+]

0.0 0.0

-0.2 -0.2

Magnetite
-0.4 Magnetite -0.4

-0.6 Fe(OH)3[-] -0.6


FeOH[+] FeOH[+] FeOH3[-]
FeO(c)
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 47: Eh-pH diagrams of the system Fe-O-H (1). Fe = 10−10 , 298.15K, 105 Pa.

102
Fe (HATCHES/FLASK-AQ)
1.2

1.0
Fe[3+]
FeOH[2+]
0.8
Fe(OH)2[+]

0.6

0.4
Hematite
Eh(V)

0.2
Fe[2+]
0.0
Fe(OH)4[-]

-0.2

-0.4 Magnetite

-0.6
Fe(OH)3[-]

-0.8
1 3 5 7 9 11 13
pH


Figure 48: Eh-pH diagrams of the system Fe-O-H (2). Fe = 10−10 , 298.15K, 105 Pa.

103
Table 29: List of Fr species
FACT SUPCRT LLNL JNC-TDB
Fr[+]

104
Fr (FACT/FACTSAGE) Fr (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 NO DATA 0.2 Fr[+]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Fr (LLNL/GWB) Fr (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 49: Eh-pH diagrams of the system Fr-O-H. Fr = 10−10 , 298.15K, 105 Pa.

105
Table 30: List of Ga species
FACT SUPCRT LLNL JNC-TDB
Ga[3+], GaOH[2+], Ga[3+], GaOH[2+],
Ga(OH)2[+], H2GaO3[- GaO[+], GaO2[-],
],Ga[2+], GaO3[3-], HGaO2(aq)
HGaO2[2-], Ga(s),
Ga2O3(s), Ga(OH)3(s)

106
Ga (FACT/FACTSAGE) Ga (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0
Ga[3+] GaOH[2+] Ga2O3(s) H GaO [-]
2 3
0.8 Ga(OH)2[+] GaO3[3-] 0.8

0.6 0.6
Ga[3+]
GaOH[2+]
0.4 0.4
GaO[+]
Eh(V)

Eh(V)
0.2 HGaO2[2-] 0.2 HGaO2(aq)

GaO2[-]
0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Ga (LLNL/GWB) Ga (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 50: Eh-pH diagrams of the system Ga-O-H. Ga = 10−10 , 298.15K, 105 Pa.

107
Table 31: List of Gd species
FACT SUPCRT LLNL JNC-TDB
Gd[3+], Gd(s), Gd[3+], Gd[4+],
Gd(s2), Gd2O3(s) Gd[2+], GdOH[2+],
GdO[+], GdO2H(aq),
GdO2[-]

108
Gd (FACT/FACTSAGE) Gd (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6
GdOH[2+]

0.4 0.4 Gd[3+]


Eh(V)

Eh(V)
0.2 0.2 GdO[+]
Gd[3+] Gd2O3(s)

GdO2H(aq)
0.0 0.0

GdO2[-]
-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Gd (LLNL/GWB) Gd (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 51: Eh-pH diagrams of the system Gd-O-H. Gd = 10−10 , 298.15K, 105 Pa.

109
Table 32: List of Ge species
FACT SUPCRT LLNL JNC-TDB
HGeO3[-], Ge(s),
GeO(s), GeO(s2),
GeO2(s), GeO2(s2)

110
Ge (FACT/FACTSAGE) Ge (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 0.2 NO DATA
HGeO3[-]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 Ge(s) -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Ge (LLNL/GWB) Ge (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 52: Eh-pH diagrams of the system Ge-O-H. Ge = 10−10 , 298.15K, 105 Pa.

111
Table 33: List of Hf species
FACT SUPCRT LLNL JNC-TDB
Hf(s), Hf(s2), Hf[4+], HfOH[3+],
HfO2(s), HfO2(s2) HfO[2+], HHfO2[+],
HfO2(aq), HHfO3[-]

112
Hf (FACT/FACTSAGE) Hf (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

Hf[4+]
0.8 0.8

HfOH[+3]
0.6 0.6
HfO[2+]

0.4 0.4
HHfO2[-]

Eh(V)
Eh(V)

0.2 NO AQUEOUS SPECIES DATA 0.2 HfO2(aq)

0.0 0.0 HHfO3[-]

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Hf (LLNL/GWB) Hf (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 53: Eh-pH diagrams of the system Hf-O-H. Hf = 10−10 , 298.15K, 105 Pa.

113
114
Table 34: List of Hg species
FACT SUPCRT LLNL JNC-TDB
Hg[2+], Hg2[2+], Hg[2+], Hg2[2+], Hg[2+], Hg2[2+],
HgOH[+], HHgO2[-], HgOH[+], HHgO2[-], Quicksilver
Hg(OH)2, Hg(aq), HgO(aq),
HgO(s) Hg(Quicksilver)

HATCHES
Hg[2+],
Hg(OH)2(aq),
Hg(OH)3[-],
Hg2OH[3+],
Hg3(OH)3[3+],
HgOH[+], HgO,
Quicksilver

115
Hg (FACT/FACTSAGE) Hg (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0
Hg[2+] Hg[2+]
0.8 0.8

0.6 0.6
Hg(OH)2(aq) Hg2[2+]
HgO(aq)

0.4 0.4
Eh(V)

Eh(V)
0.2 0.2

Hg(s)
0.0 Hg(aq) 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Hg (LLNL/GWB) Hg (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

Hg[2+]
0.8 0.8

0.6 0.6
Hg2[2+]

0.4 0.4
Eh(V)

Eh(V)

0.2 0.2 NO DATA

0.0 0.0

-0.2 Quicksilver -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 54: Eh-pH diagrams of the system Hg-O-H (1). Hg = 10−10 , 298.15K, 105 Pa.

116
Hg (HATCHES/FLASK-AQ)
1.2

1.0

0.8 Hg[2+]

0.6
Hg(OH)2(aq)
0.4
Eh(V)

0.2

0.0 Quicksilver

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 55: Eh-pH diagrams of the system Hg-O-H (2). Hg = 10−10 , 298.15K, 105 Pa.

117
Table 35: List of Ho species
FACT SUPCRT LLNL JNC-TDB
Ho[3+], Ho(s) , Ho[3+], Ho[4+],
Ho(s2), Ho2O3(s), Ho[2+], HoOH[2+],
Ho2O3(s2) HoO[+], HoO2H(aq),
HoO2[-]

118
Ho (FACT/FACTSAGE) Ho (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 Ho[3+] 0.4 Ho[3+]


Eh(V)

Eh(V)
HoOH[2+]
0.2 0.2

Ho2O3(s) HoO[+]
HoO2H(aq)
0.0 0.0
Ho2[-]

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Ho (LLNL/GWB) Ho (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2


NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 56: Eh-pH diagrams of the system Ho-O-H. Ho = 10−10 , 298.15K, 105 Pa.

119
120
Table 36: List of I species
FACT SUPCRT LLNL JNC-TDB
I[-], I3[-], IO[-], I[-], I3[-], IO[-], I[-] I[-], IO3[-],
IO3[-], HIO(aq), IO3[-], HIO(aq), HIO3(aq), I3[-],
HIO3(aq), I2 (aq), HIO3(aq), IO4[-] IO[-], IO4[-],
H2OI[+], I2OH[-], I2O[2-], HIO(aq),
I2(s) I2OH[-],I2(aq),
HI(aq), H2OI[-],
I2(s), I2(c), I(g),
I2(g), HI(g)

HATCHES
I[-], IO3[-],
H2IO[+], HI(aq),
HIO(aq), HIO3(aq),
I2(aq), I2O[2-],
I2OH[-], I3[-],
IO[-], IO4[-], I2

Remarks
JNC-TDB: I2(s) is originally given as I2 in the database file, but its detailed
description is not given. Then (s) is appended to I2 to avoid confusion with
I2(c).

121
I (FACT/FACTSAGE) I (SUPCRT/FLASK-AQ)
1.2 1.2
HIO3(aq) HIO3(aq)
H2OI[+] IO4[-]
1.0 1.0 HIO(aq)
I2OH[-]
IO3[-]
0.8 0.8 IO3[-]

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 I[-] 0.2 I[-]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

I (LLNL/GWB) I (JNC-TDB/GWB)
1.2 1.2
HIO3(aq)
HIO(aq)
1.0 1.0 IO4[-]
I2(aq)

0.8 0.8 I2OH[-] IO3[-]

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 I[-] 0.2 I[-]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 57: Eh-pH diagrams of the system I-O-H (1). I = 10−10 , 298.15K, 105 Pa.

122
I (HATCHES/FLASK-AQ)
1.2
HIO3(aq)

HIO(aq)
1.0 IO4[-]
H2IO[+]
I2OH[-]
0.8

0.6 IO3[-]

0.4
Eh(V)

0.2

I[-]
0.0

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 58: Eh-pH diagrams of the system I-O-H (2). I = 10−10 , 298.15K, 105 Pa.

123
Table 37: List of In species
FACT SUPCRT LLNL JNC-TDB
In[3+], InOH[2+], In[3+], InOH[2+],
In(OH)2[+], In[+], InO[+], HInO2(aq),
In[2+], In(s), InO2[-]
In2O3(s), In2O3(s2)

124
In (FACT/FACTSAGE) In (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

In[3+] In[3+]
0.4 0.4
Eh(V)

Eh(V)
InO[+]
InOH[2+]
0.2 0.2
HInO2(aq)
In(OH)2[+] In2O3(s)
0.0 0.0 InO2[-]

-0.2 -0.2

-0.4 -0.4

-0.6 In[+] -0.6

In(s)
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

In (LLNL/GWB) In (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 59: Eh-pH diagrams of the system In-O-H. In = 10−10 , 298.15K, 105 Pa.

125
126
Table 38: List of K species
FACT SUPCRT LLNL JNC-TDB
K[+], K(s), KH(s), K[+], KOH(aq), K2O K[+], KOH(aq) K[+], K(c), K(g)
KO2(s), K2O(s), (Potassium-oxide)
K2O2(s), KOH(s),
KOH(s2)

HATCHES
K[+], KOH

127
K (FACT/FACTSAGE) K (SUPCRT/FLASK-AQ)
1.2 1.2

KO2(s)
1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 K[+] 0.2
K[+]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

K (LLNL/GWB) K (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 K[+] 0.2 K[+]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 60: Eh-pH diagrams of the system K-O-H (1). K = 10−10 , 298.15K, 105 Pa.

128
K (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4
Eh(V)

K[+]
0.2

0.0

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 61: Eh-pH diagrams of the system K-O-H (2). K = 10−10 , 298.15K, 105 Pa.

129
130
Table 39: List of La species
FACT SUPCRT LLNL JNC-TDB
La[3+], La(s), La[3+], La[2+],
La(s2), La(s3), LaOH[2+], LaO[+],
LaH2(s), La2O3(s) LaO2H(aq), LaO2[-]

HATCHES
La[3+], La2OH[5+],
La5(OH)9[6+],
LaOH[2+], La(OH)3

131
La (FACT/FACTSAGE) La (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4 La[3+]


Eh(V)

Eh(V)
0.2 La[3+] 0.2
LaOH[2+]

0.0 0.0
LaO[+]

-0.2 -0.2
LaO2H(aq)
-0.4 -0.4

LaO2[-]
-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

La (LLNL/GWB) La (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 62: Eh-pH diagrams of the system La-O-H (1). La = 10−10 , 298.15K, 105 Pa.

132
La (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4
Eh(V)

La[3+]

0.2

LaOH[2+]
0.0
La(OH)3(s)

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 63: Eh-pH diagrams of the system La-O-H (2). La = 10−10 , 298.15K, 105 Pa.

133
134
Table 40: List of Li species
FACT SUPCRT LLNL JNC-TDB
Li[+], LiOH(aq), Li[+], LiOH(aq) Li[+], LiOH(aq) Li[+]
Li(s), LiH(s),
Li2O(s), Li2O2(s),
LiOH(s)

HATCHES
Li[+]

135
Li (FACT/FACTSAGE) Li (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
Li[+]
0.2 Li[+] LiOH(aq) 0.2

0.0 0.0 LiOH(aq)

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Li (LLNL/GWB) Li (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 0.2
Li[+] Li[+]

0.0 LiOH(aq) 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 64: Eh-pH diagrams of the system Li-O-H (1). Li = 10−10 , 298.15K, 105 Pa.

136
Li (HACHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4
Eh(V)

0.2
Li[+]

0.0

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 65: Eh-pH diagrams of the system Li-O-H (2). Li = 10−10 , 298.15K, 105 Pa.

137
Table 41: List of Lu species
FACT SUPCRT LLNL JNC-TDB
Lu[3+], Lu(s), Lu[3+], Lu[4+],
Lu2O3(s) LuOH[2+], LuO[+],
LuO2H(aq), LuO2[-]

138
Lu (FACT/FACTSAGE) Lu (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Lu[3+]
Eh(V)

Eh(V)
0.2 Lu2O3(s) 0.2
Lu[3+] LuOH[2+]

0.0 0.0 LuO[+]

-0.2 -0.2 LuO2[-]

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Lu (LLNL/GWB) Lu (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 66: Eh-pH diagrams of the system Lu-O-H. Lu = 10−10 , 298.15K, 105 Pa.

139
140
Table 42: List of Mg species
FACT SUPCRT LLNL JNC-TDB
Mg[2+], MgOH[+], Mg[2+], MgOH[+], Mg[2+], Mg2OH[3+], Mg[2+], MgOH[+],
Mg(s), MgH2(s), MgO(Periclase), Mg4(OH)4[4+], Periclase
MgO(s), Mg(OH)2(s) Mg(OH)2(Brucite) MgOH[+],
Brucite

HATCHES
Mg[2+], MgOH[+],
Mg(OH)2

141
Mg (FACT/FACTSAGE) Mg (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
Mg[2+] MgOH[+] Mg[2+]
0.2 0.2

0.0 0.0
MgOH[+]

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Mg (LLNL/GWB) Mg (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 0.2
Mg[2+] MgOH[+] Mg[2+] MgOH[+]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 67: Eh-pH diagrams of the system Mg-O-H (1). Mg = 10−10 , 298.15K, 105 Pa.

142
Mg (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4
Eh(V)

Mg[2+]
0.2

0.0

MgOH[+]
-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 68: Eh-pH diagrams of the system Mg-O-H (2). Mg = 10−10 , 298.15K, 105 Pa.

143
144
Table 43: List of Mn species
FACT SUPCRT LLNL JNC-TDB
Mn[2+], Mn[3+], Mn[2+], Mn[3+], Mn[2+], MnO4[-], Mn[2+], Mn[3+],
MnO4[2-], MnO4[-], MnO4[2-], MnO4[-], MnO4[2-], MnO4[2-], MnO4[-],
MnOH[+], Mn(OH)3[- MnOH[+], HMnO2[-], Mn(OH)2(aq), MnOH[+],
], Mn(s), Mn(s2), MnO(aq), MnO2[2-], Mn(OH)3[-], Mn(OH)3[-],
Mn(s3), Mn(s4), MnO(Manganosite) Mn(OH)4[2-], Birnesite,
MnO2(s), Mn2O3(s), Mn2(OH)3[+], Manganite,
Mn3O4(s), Mn3O4(s2), Mn2OH[3+], MnOH[+], Pyrolusite
MnO(s) Birnessite,
Bixbyite,
Hausmannite,
Manganite,
Manganosite,
Mn(OH)2(am),
Mn(OH)3(c),
Pyrolusite,
Todorokite

HATCHES
Mn[2+], Mn[3+],
MnO4[2-],
Mn(OH)2(aq),
Mn(OH)3[-],
Mn(OH)4[2-],
Mn2(OH)3[+],
Mn2OH[3+], MnO4[-],
MnOH[+], MnOH[2+],
Birnessite,
Bixbyite,
Hausmannite,
Manganite,
Manganosite,
Mn(OH)2, Mn(OH)3,
Mn(OH)3(c), Mn3O4,
MnOOH, Pyrolusite,
Todorokite

145
Mn (FACT/FACTSAGE) Mn (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0
MnO4[-] MnO4[-]

0.8 0.8

0.6 0.6
MnO2(s)
MnO4[2-]
MnO4[2-]
0.4 0.4
Eh(V)

Eh(V)
Mn2O3(s)
0.2 Mn[2+] 0.2 Mn[2+]
Mn3O4(s) MnOH[+]

0.0 0.0 MnO(aq)

HMnO2[-]
-0.2 MnOH[+] -0.2
MnO2[2-]

-0.4 -0.4
Mn(OH)3[-]

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Mn (LLNL/GWB) Mn (JNC-TDB/GWB)
1.2 1.2

1.0 1.0
MnO4[-] MnO4[-]

0.8 0.8

0.6 0.6 Pyrolusite


Pyrolusite
MnO4[2-]
MnO4[2-]
0.4 0.4
Eh(V)

Eh(V)

0.2 Mn[2+] Bixbyite 0.2 Mn[2+]


Hausmannite Manganite

0.0 0.0

-0.2 MnOH[+] -0.2


MnOH[+]
Mn(OH)2(aq)
-0.4 -0.4 MnOH3[-]
Mn(OH)3[-]
-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 69: Eh-pH diagrams of the system Mn-O-H (1). Mn = 10−10 , 298.15K, 105 Pa.

146
Mn (HATCHES/FLASK-AQ)
1.2

1.0
MnO4[-]
0.8

0.6
MnO4[2-]
0.4 Pyrolusite
Eh(V)

Mn[2+]
0.2 Bixbyite

Mn3O4(s)
0.0
MnOH[+]

-0.2 Mn(OH)2(aq)

Mn(OH)3[-]
-0.4
Mn(OH)4[2-]

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 70: Eh-pH diagrams of the system Mn-O-H (2). Mn = 10−10 , 298.15K, 105 Pa.

147
148
Table 44: List of Mo species
FACT SUPCRT LLNL JNC-TDB
MoO4[2-], Mo(s), MoO4[2-], HMoO4[-]
MoO2(s), MoO3(s)

HATCHES
MoO4[2-], Mo[3+],
MoO2[+], H2MoO4(aq),
HMoO4[-],
Mo7O21(OH)3[3-],
Mo7O22(OH)2[4-],
Mo7O23OH[5-],
Mo7O24[6-], MoO[3+],
MoO2[2+],
MoO2OH[+], H2MoO4,
Mo, MoO2, MoO3

149
Mo (FACT/FACTSAGE) Mo (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8
MoO3(s)

0.6 0.6

0.4 0.4

Eh(V)
Eh(V)

0.2 MoO4[2-] 0.2 HMoO4[-] MoO4[2-]

0.0 0.0

-0.2 MoO2(s) -0.2

-0.4 -0.4

-0.6 Mo(s) -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Mo (LLNL/GWB) Mo (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 0.2
NO DATA NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 71: Eh-pH diagrams of the system Mo-O-H (1). Mo = 10−10 , 298.15K, 105 Pa.

150
Mo (HATCHES/FLASK-AQ)
1.2
MoO2OH[+]
1.0
H2MoO4(aq)

0.8

0.6

0.4
Eh(V)

MoO2[+]
0.2

MoO4[2-]
0.0

-0.2
Mo[3+]
-0.4

MoO2(s)
-0.6 Mo(s)

-0.8
1 3 5 7 9 11 13
pH


Figure 72: Eh-pH diagrams of the system Mo-O-H (2). Mo = 10−10 , 298.15K, 105 Pa.

151
152
Table 45: List of N species
FACT SUPCRT LLNL JNC-TDB
N2(aq), NH3(aq), N2(aq), NH3(aq), NO3[-], N2(aq), NO3[-], NH3(aq),
NH4[+], N2H5[+], NH4[+], N2H5[+], NH4[+], NH4[+], NO2[-],
ONO[-], N2O2[2-], NO2[-], N2O2[2-], NO2[-], HNO2(aq), N2(aq), N(g),
NO3[-], HONO(aq), NO3[-], HNO2(aq), NH3(aq), N2(g) N2(g), NH3(g)
N3[-], N2H4(aq), HNO3(aq),
HN3(aq), NH4N3(s), H2N2O2(aq), HN2O2[-],
N2O4(s), N2O5(s), N2H6[2+]
NH4NO3(s)

HATCHES
NO3[-], N2(aq),
NH4[+], NO2[-],
HNO3(aq), NH3(aq),
NH4NO3(aq), NH4OH(aq)

153
N (FACT/FACTSAGE) N (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

NO3[-]
0.8 0.8

0.6 0.6

NO3[-]
0.4 0.4
N2(aq)
Eh(V)

Eh(V)
0.2 0.2

N2(aq)
0.0 0.0
NH4[+]
NH4[+]
-0.2 -0.2

-0.4 -0.4

-0.6 NH3(aq) -0.6 NH3(aq)

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

N (LLNL/GWB) N (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

NO3[-] NO3[-]
0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

N2(aq) N2(aq)
0.2 0.2

0.0 0.0
NH4[+] NH4[+]
-0.2 -0.2

-0.4 -0.4

NH3(aq)
-0.6 NH3 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 73: Eh-pH diagrams of the system N-O-H (1). N = 10−10 , 298.15K, 105 Pa.

154
N (HATCHES/FLASK-AQ)
1.2

1.0

NO3[-]
0.8

0.6

0.4
Eh(V)

0.2 N2(aq)

0.0
NH4[+]
-0.2

-0.4

-0.6 NH4OH(aq)

-0.8
1 3 5 7 9 11 13
pH


Figure 74: Eh-pH diagrams of the system N-O-H (2). N = 10−10 , 298.15K, 105 Pa.

155
156
Table 46: List of Na species
FACT SUPCRT LLNL JNC-TDB
Na[+], Na(s), Na[+], NaOH(aq), Na[+], NaOH(aq) Na+, Na(c), Na(g)
NaH(s), NaO2(s), Na2O(Sodium-oxide)
Na2O(s2), Na2O(s3),
Na2O2(s), Na2O2(s2),
NaOH(s), NaOH(s2),
Na2O(s)

HATCHES
Na[+]

157
Na (FACT/FACTSAGE) Na (SUPCRT/FLASK-AQ)
1.2 1.2
NaO2(s)

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4

Eh(V)
Eh(V)

0.2 Na[+] 0.2 Na[+]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Na (LLNL/GWB) Na (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 Na[+] 0.2 Na[+]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 75: Eh-pH diagrams of the system Na-O-H (1). Na = 10−10 , 298.15K, 105 Pa.

158
Na (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4
Eh(V)

0.2 Na[+]

0.0

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 76: Eh-pH diagrams of the system Na-O-H (2). Na = 10−10 , 298.15K, 105 Pa.

159
160
Table 47: List of Nb species
FACT SUPCRT LLNL JNC-TDB
NbO3[-], NbO3[-], HNbO3(aq) Nb(OH)5(aq),
Nb(OH)5(aq), Nb(OH)6[-], Nb2O5(s)
Nb(OH)4[+], Nb(s),
NbO(s), NbO2(s),
NbO2(s2), NbO2(s3),
Nb2O5(s)

HATCHES
Nb(OH)5(aq),
Nb(OH)4[+],
Nb(OH)6[-],
Nb2O5(act)

161
Nb (FACT/FACTSAGE) Nb (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 Nb(OH)5(aq) NbO3[-] 0.2 HNbO3(aq) NbO3[-]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6
NbO2(s)
NbO(s)
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Nb (LLNL/GWB) Nb (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2


Nb(OH)5(aq) Nb(OH)6[-]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 77: Eh-pH diagrams of the system Nb-O-H (1). Nb = 10−10 , 298.15K, 105 Pa.

162
Nb (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4
Nb(OH)5(aq)
Eh(V)

0.2

0.0 Nb(OH)6[-]

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 78: Eh-pH diagrams of the system Nb-O-H (2). Nb = 10−10 , 298.15K, 105 Pa.

163
164
Table 48: List of Nd species
FACT SUPCRT LLNL JNC-TDB
Nd[3+], Nd(s), Nd[3+], Nd[4+], Nd[3+]
Nd(s2), NdH2(s), Nd[2+], NdOH[2+],
Nd2O3(s), Nd2O3(s2) NdO[+], NdO2H(aq),
NdO2[-]

HATCHES
Nd[3+], Nd(OH)2[+],
Nd(OH)3(aq),
NdOH[2+], Nd(OH)3

165
Nd (FACT/FACTSAGE) Nd (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

Nd[3+] Nd[3+]
0.4 0.4
Eh(V)

Eh(V)
0.2 Nd2O3(s) 0.2 NdOH[2+]

0.0 0.0 NdO[+]

NdO2H(aq)
-0.2 -0.2

NdO2[-]
-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Nd (LLNL/GWB) Nd (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 Nd[3+]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 79: Eh-pH diagrams of the system Nd-O-H (1). Nd = 10−10 , 298.15K, 105 Pa.

166
Nd (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

Nd[3+]
0.4
Eh(V)

0.2 Nd(OH)2[+]

0.0 Nd(OH)3(aq)

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 80: Eh-pH diagrams of the system Nd-O-H (2). Nd = 10−10 , 298.15K, 105 Pa.

167
168
Table 49: List of Ni species
FACT SUPCRT LLNL JNC-TDB
Ni[2+], NiOH[+], Ni[2+], NiOH[+], Ni[2+], Ni(OH)2, Ni[2+],
HNiO2[-], Ni2H(s), HNiO2[-], NiO(aq), Ni(OH)3[-], Ni(OH)2(aq),
NiOOH(s), NiO2[2-], Ni(OH)4[2-], Ni(OH)3[-],
Ni(OH)2(s), Ni(Nickel), Ni2OH[3+], NiOH[+],
NiO2(H2O)(s), NiO(Bunsenite) Ni4(OH)4[4+], Ni2(OH)[+],
Ni(s), NiO(s) NiOH[+], Ni4(OH)[+],
Ni(OH)2(s), NiO(s) Ni(OH)2(s), NiO(c)

HATCHES
Ni[2+], Ni(OH)[+],
Ni(OH)2(aq),
Ni(OH)3[-],
Ni2(OH)[3+],
Ni4(OH)4[4+],
Ni(OH)2, NiO

169
Ni (FACT/FACTSAGE) Ni (SUPCRT/FLASK-AQ)
1.2 1.2

NiO2(H2O)(s)
1.0 1.0
NiOOH(s)

0.8 0.8

0.6 0.6

0.4 NiOH[+] 0.4


Eh(V)

Eh(V)
Ni[2+] HNiO2[-] Ni[2+]
0.2 0.2

HNiO2[-]
0.0 0.0
NiO2[2-]
-0.2 -0.2

-0.4 -0.4

-0.6 -0.6
Ni2H(s) Ni(s) Ni(s)

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Ni (LLNL/GWB) Ni (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 Ni[2+] 0.2 Ni[2+]


NiOH[+] Ni(OH)3[-]
Ni(OH)2(aq) Ni(OH)2(aq)
0.0 0.0
Ni(OH)3[-]

-0.2 Ni(OH)4[2-] -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 81: Eh-pH diagrams of the system Ni-O-H (1). Ni = 10−10 , 298.15K, 105 Pa.

170
Ni (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4 Ni[2+]
Eh(V)

0.2
Ni(OH)[+]
0.0
Ni(OH)2(aq)

-0.2 Ni(OH)3[-]

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 82: Eh-pH diagrams of the system Ni-O-H (2). Ni = 10−10 , 298.15K, 105 Pa.

171
172
Table 50: List of Np species
FACT SUPCRT LLNL JNC-TDB
Np(s), NpO2(s), NpO Np[4+], Np[3+], NpO Np[4+], Np[3+], NpO
3(H 2O)(s) 2[+], NpO 2[+] NpO2
2[2+], (NpO 2)2(OH)2 OH(am), NpO2(OH)2[-]
[2+], (NpO2)3(OH)5 NpO2[2+], N
[+], Np(OH)2[2+], pOH[3+], N
Np(OH)3[+], Np(OH)4 p(OH)4(s), NpO2(am),
(aq), Np(O NpO2OH(am)
H)5[-], NpO2OH(aq),
NpO2OH[+], NpOH[2+],
NpOH[3+], Np(s),
Np(OH)4(s),
Np2O5(s), NpO2(s), N
pO2(OH)(am), NpO2(O
H)2(s)

HATCHES OECD-NEA OECD-NEA update


Np[4+], Np[3+], NpO Np[4+], Np[3+], NpO Np[4+], Np[3+], NpO
2[+], NpO 2[2+], Np 2[+], NpO 2[2+], NpO 2[+], NpO 2[2+], NpO
(OH)2[+], Np(OH)3(a H[2+], NpOH[3+], N H[2+], NpOH[3+], N
q), Np(OH)4(aq), Np pO2OH(aq), NpO2OH p(OH)2[2+], NpO2OH
(OH)4[-], Np2(OH)2[4 [+], NpO2(OH)2[-], (aq), NpO2OH[+], Np
+], NpO22OH2[2+], Np Np(OH)4(aq), (NpO2)2 O2(OH)2[-], Np(OH)4
O23OH5[+], NpO2OH(a (OH)2[2+], (NpO2)3(O (aq), (NpO2)2(OH)2[2
q), NpO2OH[+], NpO2 H)5[+], Np(c), NpO2 +], (NpO2)3(OH)5[+],
OH2[-], NpOH[2+], N (am_hyd), NpO2(c), Np(cr), NpO2(cr), N
pOH[3+], Np, Np(OH) Np2O5(c), NpO2OH(am_ p2O5(cr), NpO2(OH)2
3, Np(OH) 4, Np 2O5, N aged), NpO2OH(am_fr (cr), NpO3H2O(cr)
pO2, NpO2(am), NpO2 esh), NpO2(OH)2(c),
(OH)2, NpO2OH, NpO2O NpO3H2O(c)
H(am,aged), NpO2OH
(am,fresH), NpO3*H2
O(cr)

173
Np (FACT/FACTSAGE) Np (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 NO AQUEOUS SPECIES DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Np (LLNL/GWB) Np (JNC-TDB/GWB)
1.2 1.2
NpO2OH[+] (NpO2)3(OH)5[+]

1.0 NpO2(OH)2(s) 1.0

0.8 NpO2[+] 0.8

NpO2OH(aq) NpO2[+]
0.6 0.6

NpO2OH(aq)
0.4 0.4
Np[4+] Np[4+]
Eh(V)

Eh(V)

0.2 0.2 NpOH[3+]


NpO2OH2[-]

0.0 0.0

NpO2(s)
-0.2 -0.2
Np(OH)5[-]

-0.4 -0.4 NP(OH)4(aq)


Np[3+]
Np[3+]

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 83: Eh-pH diagrams of the system Np-O-H (1). Np = 10−10 , 298.15K, 105 Pa.

174
Np (OECD-NEA/FLASK-AQ)
Np (HATCHES/FLASK-AQ)
1.2 1.2 NpO2[2+]
NpO2[2+] NpO2OH[+]
NpO2OH[+]
1.0 1.0 NpO2(OH)2(c)
NpO2(OH)2(s)
NpO2[+]
0.8 0.8

NpO2OH(aq)
0.6 Np[4+] 0.6 NpO2(OH)2[-]
NpO2[+]
Np[4+]
0.4 NpO2OH(aq) 0.4
Eh(V)

Eh(V)
NpOH[3+]
NpO2OH2[-] NpO2(c)
0.2 0.2

Np[3+]
0.0 0.0

-0.2 NpO2(s) -0.2

Np[3+]
-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Np (OECD-NEA update/FLASK-AQ)
1.2
NpO2[2+] NpO2OH[+]
1.0 NpO2(OH)2(cr)

0.8 NpO2[+]

0.6
NpO2OH(aq)
NpOH[3+]
0.4 NpO2(OH)[-]
Eh(V)

Np(OH)2[2+]
0.2

NpO2(cr)
0.0

-0.2

-0.4 Np[3+]

-0.6

-0.8
1 3 5 7 9 11 13
pH

Figure 84: Eh-pH diagrams of the system Np-O-H (2). Np = 10−10 , 298.15K, 105 Pa.

175
Table 51: List of Os species
FACT SUPCRT LLNL JNC-TDB
OsO4(aq), HOsO5[-],
H2OsO5[-], Os(s),
OsO2(s), OsO4(s),
OsO4(s2), Os(OH)4(s)

176
Os (FACT/FACTSAGE) Os (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

OsO4(aq)
0.6 0.6

0.4 0.4
HOsO5[-]
Eh(V)

Eh(V)
0.2 OsO2(s) 0.2 NO DATA

0.0 0.0

Os(s)
-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Os (LLNL/GWB) Os (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 85: Eh-pH diagrams of the system Os-O-H. Os = 10−10 , 298.15K, 105 Pa.

177
178
Table 52: List of P species
FACT SUPCRT LLNL JNC-TDB
PO4[3-], P2O7[4-], PO4[3-], P2O7[4-], HPO4[2-], H2P2O7[2-], PO4[3-], P2O7[4-],
HPO3[2-], H2PO3[-], HPO3[2-], HPO4[2-], H2PO4[-], H3P2O7[-] HPO4[2-], H2PO4[-],
HPO4[2-], H2PO4[-], H2PO4[-], H3PO4(aq), H3PO4(aq), H3PO4(aq), HP2O7[3-
H3PO4(aq), HP2O7[3- HP2O7[3-], H3P2O7[-], H4P2O7(aq), ], H2P2O7[2-],
], H2P2O7[2-], H4P2O7(aq),H3PO2(aq), HP2O7[3-], P2O7[4-], H3P2O7[-],
H3P2O7[-], H2PO2[-], H3PO3(aq), PO4[3-] H4P2O7(am), P(am)
H4P2O7(aq), PH3(aq), H2P2O7[2-], H2PO3[-] P(c), P(g), P2(g),
PH4[+], P(s), P4(g)
P(s2), P(s3),
P(s4), (P2O5)2(s),
H3PO4(s),
(H3PO4)2(H2O)(s)

HATCHES
PO4[3-], H2PO4[-],
HPO4[2-], H2P2O7[2-
], H3P2O7[-],
H3PO4(aq),
H4P2O7(aq), HP2O7[3-
], P2O7[3-]

179
P (FACT/FACTSAGE) P (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

H3PO4(aq)
0.4 H4P2O7(aq) 0.4
Eh(V)

Eh(V)
H2PO4[-]
0.2 0.2 HPO4[2-]
HPO4[2-] PO4[3-]
PO4[3-]
0.0 0.0

-0.2 -0.2

H2PO3[-]
-0.4 -0.4 H3PO3(aq)

-0.6 -0.6 H2PO3[-]


PH3(aq)
HPO3[2-] H3PO2(aq)
H2PO2[-] HPO3[2-]
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

P (LLNL/GWB) P (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6
H3PO4(aq)
0.4 0.4
Eh(V)

Eh(V)

H2PO4[-]
HPO4[2-]
0.2 0.2 H3PO4(aq) H2PO4[-] HPO4[2-] PO4[3-]
PO4[3-]
0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

P(s)
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 86: Eh-pH diagrams of the system P-O-H (1). P = 10−10 , 298.15K, 105 Pa.

180
P (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6
H3PO4(aq)

0.4 H2PO4[-]
Eh(V)

0.2 HPO4[2-]

PO4[3-]
0.0

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 87: Eh-pH diagrams of the system P-O-H (2). P = 10−10 , 298.15K, 105 Pa.

181
182
Table 53: List of Pa species
FACT SUPCRT LLNL JNC-TDB
Pa[4+],
PaO(OH)3(aq)
PaO(OH)2(aq),
PaOOH[2+],
Pa(OH)[3+],
Pa(OH)2[+],
Pa(OH)3[+],
PaO2(s),
Pa2O5(s)

HATCHES
Pa[4+], PaO2[+],
Pa(OH)[3+],
Pa(OH)2[2+],
Pa(OH)3[+],
Pa(OH)4(aq),
PaO(OH)[2+],
PaO2(OH)(aq),
Pa2O5, PaO2

183
Pa (FACT/FACTSAGE) Pa (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4

Eh(V)
Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Pa (LLNL/GWB) Pa (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6
PaOOH[2+]

0.4 0.4 PaO(OH)2(aq)


Eh(V)

Eh(V)

0.2 NO DATA 0.2 PaO(OH)3(aq)

0.0 0.0

-0.2 -0.2

-0.4 -0.4 Pa(OH)[3+]

Pa(OH)2[2+]
-0.6 -0.6

Pa(OH)3[+]
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 88: Eh-pH diagrams of the system Pa-O-H (1). Pa = 10−10 , 298.15K, 105 Pa.

184
Pa (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4 PaO2[+]
Eh(V)

0.2
PaO2(OH)(aq)
0.0

-0.2

Pa(OH)[3+]
-0.4
Pa(OH)2[2+]
-0.6 Pa(OH)4(aq)

-0.8
1 3 5 7 9 11 13
pH


Figure 89: Eh-pH diagrams of the system Pa-O-H (2). Pa = 10−10 , 298.15K, 105 Pa.

185
186
Table 54: List of Pb species
FACT SUPCRT LLNL JNC-TDB
Pb[2+], PbOH[+], Pb[2+], PbOH[+], Pb[2+] Pb[2+], PbOH[+],
HPbO2[-], HPbO2[-], PbO(aq), Pb(OH)2(aq),
Pb3(OH)4[2+], PbO(Litharge) Pb(OH)3[-],
Pb4(OH)4[4+], Pb2(OH)[+],
Pb6(OH)8[4+], Pb4(OH)4[4+],
Pb(s), PbO(s2), Pb3(OH)4[2+],
PbO2(s), Pb3O4(s), Pb3(OH)5[+]
Pb(OH)2(s), Pb6(OH)8[4+], Pb(c)
(PbO)3(H2O)(s), PbO(red),
PbO(s) PbO(yellow)
Pb(OH)2(s),
PbO2(s),
Pb3O4(s)

HATCHES
Pb[2+],
Pb(iv)[4+],
Pb(OH)[+],
Pb(OH)2(aq),
Pb(OH)3[+],
Pb(OH)3[-],
Pb(OH)4(aq),
Pb2(OH)[3+],
Pb3(OH)4[2+],
Pb6(OH)8[4+], Pb,
Pb(OH)2, Pb3O4, PbO,
PbO2

187
Pb (FACT/FACTSAGE) Pb (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 PbO2(s) 1.0

0.8 0.8

0.6 0.6

0.4 0.4

Eh(V)
Eh(V)

0.2 Pb[2+] 0.2 Pb[2+]


PbOH[+]
PbOH[+]
0.0 0.0 PbO(aq)
HPbO2[-] HPbO2[-]
-0.2 -0.2

-0.4 -0.4

-0.6 Pb(s) -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Pb (LLNL/GWB) Pb (JNC-TDB/GWB)
1.2 1.2

1.0 1.0
PbO2(s)
0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)
Eh(V)

0.2 Pb[2+] 0.2 Pb[2+]


PbOH[+]

0.0 0.0 Pb(OH)2(aq)

Pb(OH)3[-]
-0.2 -0.2

-0.4 -0.4

-0.6 -0.6
Pb(c)

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 90: Eh-pH diagrams of the system Pb-O-H (1). Pb = 10−10 , 298.15K, 105 Pa.

188
Pb (HATCHES/FLASK-AQ)
1.2

1.0

Pb(OH)4(aq)
0.8

0.6

0.4
Pb[2+]
Eh(V)

0.2

Pb(OH)[+]
0.0
Pb(OH)2(aq)

-0.2 Pb(OH)3[-]

-0.4

-0.6
Pb(s)

-0.8
1 3 5 7 9 11 13
pH


Figure 91: Eh-pH diagrams of the system Pb-O-H (2). Pb = 10−10 , 298.15K, 105 Pa.

189
Table 55: List of Pd species
FACT SUPCRT LLNL JNC-TDB
Pd[2+], PdO2(s), Pd[2+], PdOH[+], Pd[2+], Pd(c)
Pd(s), PdO(s) PdO(aq),
Pd(Palladium),
PdO(s), Pd(OH)2(s)

190
Pd (FACT/FACTSAGE) Pd (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

Pd[2+]
0.8 0.8
Pd[2+] PdOH[+]

0.6 PdO2(s) 0.6


PdO(aq)

0.4 PdO(s) 0.4


Eh(V)

Eh(V)
0.2 0.2

0.0 Pd(s) 0.0


Pd(s)

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Pd (LLNL/GWB) Pd (JNC-TDB/GWB)
1.2 1.2

1.0 1.0
Pd[2+]

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 Pd(c)

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 92: Eh-pH diagrams of the system Pd-O-H. Pd = 10−10 , 298.15K, 105 Pa.

191
Table 56: List of Pm species
FACT SUPCRT LLNL JNC-TDB
Pm[4+], Pm[3+],
Pm[2+]

192
Pm (FACT/FACTSAGE) Pm (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 NO DATA 0.2 Pm[3+]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Pm (LLNL/GWB) Pm (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 93: Eh-pH diagrams of the system Pm-O-H. Pm = 10−10 , 298.15K, 105 Pa.

193
Table 57: List of Po species
FACT SUPCRT LLNL JNC-TDB
Po[2+], Po[4+], Po[4+], Po(OH)4(s)
Po(OH)2[4+], Po(s)

194
Po (FACT/FACTSAGE) Po (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 Po(OH)2[4+] 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 Po(s) -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Po (LLNL/GWB) Po (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 Po[4+] Po(OH)4(s)

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 94: Eh-pH diagrams of the system Po-O-H. Po = 10−10 , 298.15K, 105 Pa.

195
Table 58: List of Pr species
FACT SUPCRT LLNL JNC-TDB
Pr[3+], PrOH[2+], Pr[3+], PrOH[2+],
Pr(OH)2[+], Pr(s), PrO[+], Pr[4+],
Pr(s2), PrH2(s), Pr[2+], PrO2H(aq),
PrO2(s), Pr2O3(s), PrO2[-]
Pr6O11(s), Pr7O12(s),
PrO3H3(s)

196
Pr (FACT/FACTSAGE) Pr (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 PrO2(s) 1.0

0.8 0.8

0.6 0.6

0.4 0.4 Pr[3+]


Eh(V)

Eh(V)
0.2 Pr[3+] Pr(OH)2[+] 0.2 PrOH[2+]

PrO[+]
0.0 0.0

PrO2H(aq)
-0.2 -0.2
PrO2[-]

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Pr (LLNL/GWB) Pr (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 95: Eh-pH diagrams of the system Pr-O-H. Pr = 10−10 , 298.15K, 105 Pa.

197
Table 59: List of Pt species
FACT SUPCRT LLNL JNC-TDB
Pt[2+], Pt(s) Pt[2+], PtOH[+],
PtO(aq),
Pt(Platinum)

198
Pt (FACT/FACTSAGE) Pt (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0
Pt[2+]

0.8 0.8

0.6 0.6 PtO(aq)

0.4 0.4
Eh(V)

Eh(V)
0.2 0.2

Pt(s) Pt(s)
0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Pt (LLNL/GWB) Pt (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 96: Eh-pH diagrams of the system Pt-O-H. Pt = 10−10 , 298.15K, 105 Pa.

199
200
Table 60: List of Pu species
FACT SUPCRT LLNL JNC-TDB
Pu[3+], Pu(s), Pu(s PuO2[2+], Pu[3+], Pu[4+], Pu[3+], Pu
2), Pu(s3), Pu(s4), Pu[4+], PuO2[+], OH[2+], PuOH2[+], P
Pu(s5), Pu(s6), PuH (PuO2)2(OH)2[2+], u(OH)3(aq), PuO2[+],
2(s), PuH3(s), PuO 2 (PuO2)3(OH)5[+], P PuO2OH(aq), PuO2(O
(s), Pu2O3(s), Pu5O8 u(OH)2[2+], Pu(OH)3 H)2[-], PuO2[2+], P
(s) [+], uO2OH[+], PuO2(OH)2,
Pu(OH)4(aq), Pu(OH) PuO2OH3[-], Pu(OH)4
5[-], PuO2OH (aq), PuOH[3+], Pu
(aq), PuO2OH[+], (OH)3(am), Pu(OH)3
PuOH[2+], PuOH[3+], (c), PuO2(am), PuO2
Pu(OH)3(a OH(s)
q), Pu(OH)3(s),
Pu(OH)4(am), Pu(OH)
4(s), Pu2O3(c,beta),
PuO2(s), PuO2(OH)2
(s), PuO2(OH)
2(c), PuO 2(c),
PuO2OH(am)

HATCHES OECD-NEA OECD-NEA update


Pu[4+], Pu[3+], PuO Pu[4+], Pu[3+], PuO Pu[4+], Pu[3+], Pu
2[+], PuO 2[2+], Pu 2[+], PuO 2[2+], PuO O2[+], PuO2[2+], Pu
(OH)[2+], Pu(OH)[3 H[2+], PuOH[3+], P OH[2+], PuOH[3+],
+], Pu(OH)2[+], Pu uO2OH[+], PuO2(OH)2 Pu(OH)2[2+], Pu(OH)
(OH)2[2+], Pu(OH)3 (aq), (PuO2)2(OH)2[2 3[+], PuO 2OH(aq), P
(aq), Pu(OH)3[+], P +], Pu(c), PuO1.61(c uO2OH[+], PuO2(OH)2
u(OH)4(aq), Pu(OH)4 _bcc), PuO2(c), PuO (aq), Pu(OH)4(aq),
[-], Pu2(OH)2[4+], 2(hyd_aged), Pu 2O3 (PuO2)2(OH)2[2+], Pu
Pu2(OH)2[6+], Pu2(OH) (c), PuO2OH(am), Pu (cr), PuO1.61(bcc),
3[5+], Pu 2(OH) 4[4+], (OH)3(c), PuO2(OH)2H PuO2(cr), Pu2O3(cr),
Pu2(OH)5[3+], Pu3(OH) 2O(c) Pu(OH)3(cr), PuO2(O
5[4+], PuO 2(OH) 2[-], H)2H2O(cr)
(PuO2)2OH2[2+], (PuO
2)3OH5[+], PuO 2OH(a
q), PuO2OH[+], PuO2
OH2(aq), PuO2OH3[-],
Pu(OH)3, Pu(OH)4, P
u2O3, PuO2(OH)2*H2O
(c), PuO2, PuO2(a),
PuO2(OH)2, PuO2OH, P
u(OH)3(c)

201
Pu (FACT/FACTSAGE) Pu (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 Pu[3+] 0.2
PuO2(s) NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Pu (LLNL/GWB) Pu (JNC-TDB/GWB)
1.2 1.2
PuO2[2+] PuO2[2+]
Pu[4+] PuO2OH[+] Pu[4+]
1.0 1.0 PuO2OH[+]
PuO2(OH)2(s)
PuO2(OH)2
0.8 0.8
PuO2[+] PuO2(OH)3[-]

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 Pu[3+] 0.2 Pu[3+]


PuO2(s)

0.0 0.0 PuO2(am)

-0.2 -0.2

-0.4 -0.4
PuOH[2+]

-0.6 -0.6 Pu(OH)2[+]


PuOH[2+]
Pu(OH)3(c)
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 97: Eh-pH diagrams of the system Pu-O-H (1). Pu = 10−10 , 298.15K, 105 Pa.

202
Pu (OECD-NEA/FLASK-AQ)
Pu (HATCHES/FLASK-AQ)
1.2 1.2
PuO2OH[+]
PuO2OH[+]
PuO2[2+]
1.0 PuO2[2+] PuO2(OH)2(aq) 1.0
PuO2[+] PuO2(OH)2(aq)
PuO2(OH)3[-] PuO2[+]
0.8 0.8

0.6 0.6

0.4 Pu[3+] 0.4


PuO2(s) PuO2(OH)2[-]
Eh(V)

Eh(V)
0.2 0.2
Pu[3+]

0.0 0.0 PuO2(c)

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6
Pu(OH)[2+] PuOH[2+]
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Pu (OECD-NEA update/FLASK-AQ)
1.2
PuO2[2+]
PuO2OH[+]
1.0 Pu(OH)2[2+]
PuO2(OH)2(aq)
PuO2[+]
0.8

0.6

0.4
Eh(V)

0.2
Pu[3+]
0.0 PuO2(cr)

-0.2

-0.4

-0.6

PuOH[2+]
-0.8
1 3 5 7 9 11 13
pH

Figure 98: Eh-pH diagrams of the system Pu-O-H (2). Pu = 10−10 , 298.15K, 105 Pa.

203
204
Table 61: List of Ra species
FACT SUPCRT LLNL JNC-TDB
Ra[2+], Ra(s) Ra[2+] Ra[2+], RaOH[+]

HATCHES
Ra[2+], RaOH[+],
Ra(c)

205
Ra (FACT/FACTSAGE) Ra (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 Ra[2+] 0.2 Ra[2+]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Ra (LLNL/GWB) Ra (JCN-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 Ra[2+] 0.2


Ra[2+] RaOH[+]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 99: Eh-pH diagrams of the system Ra-O-H (1). Ra = 10−10 , 298.15K, 105 Pa.

206
Ra (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4
Eh(V)

Ra[2+]
0.2

0.0

RaOH[+]
-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 100: Eh-pH diagrams of the system Ra-O-H (2). Ra = 10−10 , 298.15K, 105 Pa.

207
Table 62: List of Rb species
FACT SUPCRT LLNL JNC-TDB
Rb[+], Rb(s), Rb[+], RbOH(aq) Rb[+]
Rb2O(s), RbOH(s)

208
Rb (FACT/FACTSAGE) Rb (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 Rb[+] 0.2 Rb[+]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Rb (LLNL/GWB) Rb (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 Rb[+] 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 101: Eh-pH diagrams of the system Rb-O-H. Rb = 10−10 , 298.15K, 105 Pa.

209
Table 63: List of Re species
FACT SUPCRT LLNL JNC-TDB
ReO4[-], Re[-], ReO4[-]
Re[+], Re(s),
ReO2(s), ReO3(s),
Re2O7(s), HReO4(s)

210
Re (FACT/FACTSAGE) Re (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

ReO4[-]
0.4 0.4
Eh(V)

Eh(V)
0.2 0.2 ReO4[-]

0.0 Re[+] 0.0

-0.2 -0.2

-0.4 -0.4
Re[-]

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Re (LLNL/GWB) Re (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 102: Eh-pH diagrams of the system Re-O-H. Re = 10−10 , 298.15K, 105 Pa.

211
Table 64: List of Rh species
FACT SUPCRT LLNL JNC-TDB
RhO(s), RhO2(s), Rh[3+], RhOH[+],
Rh(s), Rh2O(s), RhOH[2+], Rh[2+],
Rh2O3(s) RhO(aq), RhO[+],
Rh(Rhodium),
Rh2O(s), Rh2O3(s)

212
Rh (FACT/FACTSAGE) Rh (SUPCRT/FLASK-AQ)
1.2 1.2
RhOH[2+]
Rh[3+]
1.0 1.0
RhO[+]

0.8 0.8 Rh2O3(s)

0.6 0.6 Rh[2+]

0.4 0.4
RhOH[+]
Eh(V)

Eh(V)
RhO(aq)
0.2 NO AQUEOUS SPECIES DATA 0.2

0.0 0.0 Rh(s)

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Rh (LLNL/GWB) Rh (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 103: Eh-pH diagrams of the system Rh-O-H. Rh = 10−10 , 298.15K, 105 Pa.

213
214
Table 65: List of Ru species
FACT SUPCRT LLNL JNC-TDB
RuO4[2-], RuO4[-], RuO4[2-], Ru[3+], Ru[3+],
RuO4(aq), Ru[2+], RuOH[+], Ru(OH)2[2+],
Ru(OH)2[2+], RuOH[2+], RuO(aq), Ru[2+], RuO4(aq),
RuO4(s), Ru(s), RuO[+], RuO4[-], RuO4[2-],
RuO2(s) Ru(Ruthenium), H2RuO5(aq),
RuO2(s) HRuO5[-],
Ru(OH)2[+],
Ru4(OH)12[4+],
RuOH[2+],
Ru(OH)3*H2O(am),
Ru(c),
RuO2(s),
RuO2*2H2O(am),
RuO4(s), Ru(g),
RuO4(g)

HATCHES
Ru[3+],
Ru(OH)2[2+],
Ru[2+], RuO4[-],
RuO4[2-],
H2RuO5(aq), HRuO5[-
], Ru(OH)[2+],
Ru(OH)2[+],
Ru4(OH)12[4+],
Ru(c), Ru2O5,
RuO2(s), RuO2*2H2O,
RuO4(s), Ru(OH)3*H2O

215
Ru (FACT/FACTSAGE) Ru (SUPCRT/FLASK-AQ)
1.2 1.2

RuO4(aq)
1.0 1.0
Ru(OH)2[2+]
RuO4[-]
0.8 0.8

0.6 0.6 RuO4[2-]


RuO4[2-] Ru[3+]
RuO2(s) RuO2(s)
RuO[+]
0.4 0.4
Eh(V)

Eh(V)
0.2 0.2

0.0 0.0

Ru(s)
Ru(s)
-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Ru (LLNL/GWB) Ru (JNC-TDB/GWB)
1.2 1.2

H2RuO5(aq)
HRuO5[-]
1.0 1.0
Ru(OH)2[2+]

0.8 RuO4[-] 0.8

0.6 0.6
Ru[3+]

Ru(OH)2[+] RuO2(s) RuO4[2-]


0.4 0.4
Eh(V)

Eh(V)

0.2 0.2 NO DATA

0.0 0.0

Ru(s)
-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 104: Eh-pH diagrams of the system Ru-O-H (1). Ru = 10−10 , 298.15K, 105 Pa.

216
Ru (HATCHES/FLASK-AQ)
1.2
H2RuO5(aq)
HRuO5[-]
1.0
Ru(OH)2[2+]

0.8 RuO4[-]

0.6
Ru[3+] RuO4[2-]
Ru(OH)2[+] RuO2(s)
0.4
Eh(V)

0.2

0.0
Ru(c)

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 105: Eh-pH diagrams of the system Ru-O-H (2). Ru = 10−10 , 298.15K, 105 Pa.

217
218
Table 66: List of S species
FACT SUPCRT LLNL JNC-TDB
S[2-], S2[2-], S2[2-], S3[2-], SO4[2-], HS[-], SO4[2-], S[2-],
S3[2-], S4[2-], S4[2-], S5[2-], H2S(aq), SO3[2-], S2O3[2-],
S5[2-], HS[-], HS[-], H2S(aq), H2SO4(aq), HSO4[-], HS[-], H2S(aq),
H2S(aq), SO2(aq), SO2(aq), SO3[2-], S[2-], S2[2-], HSO3[-], HS2O3[-],
SO3[2-], SO4[2-], SO4[2-], S2O3[2-], S3[2-], S4[2-], H2SO3(aq), HSO4[-],
S2O3[2-], S2O4[2-], S2O4[2-], S2O5[2-], S5[2-], S6[2-], S(c), S(g), S2(g),
S2O5[2-], S2O6[2-], S2O6[2-], S2O8[2-], Sulfur(rhmb), SO2(g), H2S(g)
S2O8[2-], S3O6[2-], S3O6[2-], S4O6[2-], H2S(g), S2(g)
S4O6[2-], S5O6[2-], S5O6[2-], HSO3[-],
HSO3[-], HSO4[-], HSO4[-], HS2O4[-],
HS2O4[-], H2S2O4 H2S2O4 (aq), HSO5[-
(aq), S(s), S(s2), ], HS2O3[-],
SO3(s) H2S2O3(aq), S(Sulfur)

HATCHES
SO4[2-], HS[-],
S2[2-], S3[2-],
S4[2-], S5[2-],
SO2(aq), H2S(aq),
H2S2O3(aq),
H2S2O4(aq),
H2SO3(aq), HS2O3[-],
HS2O4[-], HSO3[-],
HSO4[-], S[2-],
S2O3[2-], S2O4[2-],
S2O5[2-], S2O6[2-],
S2O8[2-], S3O6[2-],
S4O6[2-], S5O6[2-],
SO3[2-], S(c),
Sulfur-rhmb

219
S (FACT/FACTSAGE) S (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

HSO4[-]
0.6 HSO4[-] 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 0.2 SO4[-]
SO4[2-]

0.0 0.0
H2S(aq) H2S(aq)

-0.2 -0.2

-0.4 -0.4
HS[-] HS[-]
-0.6 -0.6
S[2-]

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

S (LLNL/GWB) S (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

HSO4[-]
HSO4[-]
0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

SO4[2-]
0.2 0.2 SO4[-]

0.0 0.0
H2S(aq)
-0.2 -0.2

-0.4 H2S(aq) -0.4

HS[-]
-0.6 -0.6
HS[-]
S[2-]
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 106: Eh-pH diagrams of the system S-O-H (1). S = 10−10 , 298.15K, 105 Pa.

220
S (HATCHES/FLASK-AQ)
1.2

1.0

0.8

HSO4[-]
0.6

0.4
SO4[2-]
Eh(V)

0.2

0.0
H2S(aq)
-0.2

-0.4
HS[-]
-0.6

S[2-]
-0.8
1 3 5 7 9 11 13
pH


Figure 107: Eh-pH diagrams of the system S-O-H (2). S = 10−10 , 298.15K, 105 Pa.

221
222
Table 67: List of Sb species
FACT SUPCRT LLNL JNC-TDB
SbO2[-], HSbO2(aq), SbO2[-], HSbO2(aq) Sb(OH)3(aq),
SbO[+], Sb(s), Sb(OH)5(aq)
SbO2(s), Sb2O3(s), Sb(OH)6[-],
Sb2O3(s2), Sb2O4(s), Sb12(OH)64(aq)
Sb2O5(s) Sb12(OH)65[5-],
Sb12(OH)66[6-],
Sb12(OH)67[7-],
Sb[3+],
SbOH[2+],
Sb(OH)2[+]
Sb(OH)4[-],
Sb2(OH)6(s)
Sb(c),
Valentinite,
Sb2O5(s)

HATCHES
Sb(OH)3(aq),
Sb[3+], Sb(OH)2[+],
Sb(OH)4[-], Sb2O3

223
Sb (FACT/FACTSAGE) Sb (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6
Sb2O5(s)

0.4 Sb2O4(s) 0.4


HSbO2(aq)
Eh(V)

Eh(V)
SbO[+]
0.2 0.2

0.0 0.0 SbO2[-]


HSbO2(aq)

-0.2 -0.2

-0.4 -0.4
SbO2[-]
Sb(s)
-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Sb (LLNL/GWB) Sb (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

Sb(OH)5(aq)
0.8 0.8

0.6 0.6

Sb(OH)6[-]
0.4 0.4
Eh(V)

Eh(V)

Sb(OH)2[+]
0.2 0.2
NO DATA

0.0 0.0
Sb(OH)3(aq)
-0.2 -0.2

-0.4 -0.4

Sb(c)
-0.6 -0.6 Sb(OH)4[-]

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 108: Eh-pH diagrams of the system Sb-O-H (1). Sb = 10−10 , 298.15K, 105 Pa.

224
Sb (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6
Sb[3+]

0.4
Eh(V)

0.2 Sb(OH)3(aq)

0.0
Sb(OH)4[-]
-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 109: Eh-pH diagrams of the system Sb-O-H (2). Sb = 10−10 , 298.15K, 105 Pa.

225
Table 68: List of Sc species
FACT SUPCRT LLNL JNC-TDB
Sc[3+], ScOH[2+], Sc[3+], ScOH[2+],
Sc(s), Sc(s2), ScO[+], HScO2(aq),
Sc2O3(s), Sc(OH)3(s) ScO2[-]

226
Sc (FACT/FACTSAGE) Sc (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

Sc[3+] ScO[+]
0.4 0.4
Eh(V)

Eh(V)
HScO2(aq) ScO2[-]
0.2 Sc[3+] ScOH[2+] Sc2O3(s) 0.2

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Sc (LLNL/GWB) Sc (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 110: Eh-pH diagrams of the system Sc-O-H. Sc = 10−10 , 298.15K, 105 Pa.

227
228
Table 69: List of Se species
FACT SUPCRT LLNL JNC-TDB
HSe[-], SeO3[2-], HSe[-], SeO3[2-], SeO3[2-], Se[2-], SeO4[2-], Se[2-],
SeO4[2-], HSeO3[-], SeO4[2-], HSeO3[-], SeO4[2-], H2Se(aq), HSe[-], H2Se(aq),
H2SeO3(aq), HSeO4[- H2SeO3(aq), HSeO4[-] H2SeO3(aq), HSe[-], SeO3[2-], HSeO3[-],
], Se[2-], HSeO3[-], HSeO4[-], H2SeO3(aq), HSeO4[-
H2Se(aq), Se(s), Se(black), ], Se(s), SeO2(s),
SeO2(s), SeO3(s), Se2O5(s), SeO2(s), Se2O5(s), SeO3(s)
Se2O5(s) SeO3(s)

HATCHES
SeO4[2-], Se[2-],
SeO3[2-], H2Se(aq),
H2SeO3(aq), HSe[-],
HSeO3[-], HSeO4[-],
Se, Se2O5, SeO2,
SeO3

229
Se (FACT/FACTSAGE) Se (SUPCRT/FLASK-AQ)
1.2 1.2
HSeO4[-] HSeO4[-]

1.0 1.0

0.8 0.8
H2SeO3(aq)

H2SeO3(aq)
0.6 SeO4[2-] 0.6 SeO4[2-]

HSeO3[-]
0.4 0.4
HSeO3[-]
Eh(V)

Eh(V)
0.2 0.2
Se(s)

0.0 SeO3[2-] 0.0


SeO3[2-]
HSe[-]
-0.2 -0.2

H2Se(aq) HSe[-]
-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Se (LLNL/GWB) Se (JNC-TDB/GWB)
1.2 1.2
HSeO4[-] HSeO4[-]

1.0 1.0

0.8 0.8
H2SeO3(aq) H2SeO3(aq)

0.6 SeO4[2-] 0.6


SeO4[2-]
HSeO3[-] HSeO3[-]
0.4 0.4
Eh(V)

Eh(V)

0.2 0.2
Se(black) Se(s)

0.0 SeO3[2-] 0.0


SeO3[2-]

-0.2 -0.2

HSe[-] H2Se(aq) HSe[-]


-0.4 H2Se(aq) -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 111: Eh-pH diagrams of the system Se-O-H (1). Se = 10−10 , 298.15K, 105 Pa.

230
Se (HATCHES/FLASK-AQ)
1.2
HSeO4[-]

1.0

0.8
H2SeO3(aq)
0.6
SeO4[2-]

HSeO3[-]
0.4
Eh(V)

0.2
Se(s)
0.0 H2Se(aq) SeO3[2-]

-0.2
HSe[-]
-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 112: Eh-pH diagrams of the system Se-O-H (2). Se = 10−10 , 298.15K, 105 Pa.

231
232
Table 70: List of Si species
FACT SUPCRT LLNL JNC-TDB
H4SiO4(aq), SiO2(aq), HSiO3[-], SiO2(aq), H2SiO4[2- H4SiO4(aq),
HSi(OH)6[-], SiO2(Amorpyous- ], H3SiO4[-], SiO2(OH)[2-],
H2SiO3(aq), Si(s), silica), H4(H2SiO4)4[4-], SiO(OH)3[-],
Si2H5(s), H2SiO3(s), SiO2(Chalcedony), H6(H2SiO4)4[2-], Si2O3(OH)4[2-],
H4SiO4(s), SiO2(Cristobalite, Amrph_silica, Si2O2(OH)5[-],
H2Si2O5(s), alpha), Chalcedony, Si3O6(OH)3[3-],
H6Si2O7(s), SiO2(Cristobalite, Cristobalite, Si3O5(OH)5[3-],
SiO2(s), SiO2(s2), beta), Quartz, Si4O8(OH)4[4-],
SiO2(s3), SiO2(s4), SiO2(Coesite), Tridymite Si4O7(OH)5[3-],
SiO2(s5), SiO2(s6), SiO2(Cristobalite), Si4O3(OH)13[3-],
SiO2(s7), SiO2(s8) SiO2(Quartz) SiO2(s,Sil_gel),
H2SiO3(s,
Sil_glass),
Chalcedony,
Quartz, HSiO2(s,
Silica_H),
Sili(am), Si(c),
SiO2(qua), Si(g)

HATCHES
H4SiO4(aq),
H2SiO4[2-],
H3Si3O9[3-], H3SiO4[-
], H4Si2O7[2-],
H4Si4O12[4-],
H5Si2O7[-],
H5Si3O10[3-],
H5Si4O12[3-],
Amrph.silica,
Chalcedony,
Cristobalite,
Crist.beta, Quartz

Remarks
JNC-TDB: SiO2(qua) is not Quartz in the database file, its log10K's are
different from those of Quartz, but detailed description of SiO2(qua) is not
given.

233
Si (FACT/FACTSAGE) Si (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
H4SiO4(aq) SiO2(aq)
Eh(V)

Eh(V)
0.2 0.2

HSi(OH)6[-]
HSiO3[-]
0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

Si2H6(s)
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Si (LLNL/GWB) Si (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
SiO2(aq) H4SiO4
Eh(V)

Eh(V)

0.2 0.2

H3SiO4[-] SiO(OH)3[-]
0.0 0.0
H2SiO4[2-]
SiO2(OH)2[2-]
-0.2 -0.2

-0.4 -0.4

-0.6 -0.6 Silica_H

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 113: Eh-pH diagrams of the system Si-O-H (1). Si = 10−10 , 298.15K, 105 Pa.

234
Si (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4
Eh(V)

H4SiO4(aq)
0.2

0.0
H3SiO4[-]

-0.2
H2SiO4[2-]
-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 114: Eh-pH diagrams of the system Si-O-H (2). Si = 10−10 , 298.15K, 105 Pa.

235
236
Table 71: List of Sm species
FACT SUPCRT LLNL JNC-TDB
Sm[2+], Sm[3+], Sm[2+], Sm[3+], Sm[3+], SmOH[2+],
Sm(s), Sm(s2), Sm[4+], SmOH[2+], Sm(OH)2[+],
Sm2O3(s), Sm2O3(s2) SmO[+], SmO2H(aq), Sm(OH)3(aq),
SmO2[-] Sm(OH)3(am),
Sm(OH)3(c)

HATCHES
Sm[3+], Sm(OH)2[+],
Sm(OH)3(aq),
SmOH[2+], Sm(OH)3

237
Sm (FACT/FACTSAGE) Sm (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Sm[3+]
Eh(V)

Eh(V)
0.2 Sm[3+] Sm2O3(s) 0.2
SmOH[2+]
0.0 0.0
SmO[+]

-0.2 -0.2 SmO2[-]

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Sm (LLNL/GWB) Sm (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2


Sm[3+] Sm(OH)2[+] Sm(OH)3(c)

0.0 0.0 SmOH[2+]

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 115: Eh-pH diagrams of the system Sm-O-H (1). Sm = 10−10 , 298.15K, 105 Pa.

238
Sm (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4
Sm[3+]
Eh(V)

0.2
SmOH[2+]
0.0

Sm(OH)3(aq)
-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 116: Eh-pH diagrams of the system Sm-O-H (2). Sm = 10−10 , 298.15K, 105 Pa.

239
240
Table 72: List of Sn species
FACT SUPCRT LLNL JNC-TDB
Sn[2+], SnOH[+], Sn[2+], SnOH[+], Sn[4+], Sn[2+], Sn(OH)4(aq),
SnO(OH)[+], Sn(s2), SnO(aq), HSnO2[-], Sn(OH)2(aq), SnOH[+],
Sn(s), SnO(s), Sn(Native tin), Sn(OH)2[2+], Sn(OH)2(aq),
SnO2(s) SnO(Romarchite), Sn(OH)3[+] Sn(OH)3[-],
SnO2(Cassiterite) Sn(OH)3[-], Sn3(OH)4[2+],
Sn(OH)4(aq), Sn[2+]
SnOH[+], SnOH[3+], Sn(OH)5[-],
Sn(OH)2(s), SnO(s), Sn(OH)6[-], Sn[4+],
SnO2(s) Sn(c), Sn(OH)2(s),
SnO(c), SnO2(am)
SnO2(cassiterite)

HATCHES
Sn[2+], Sn[4+],
HSnO2[-],
Sn(OH)[+],
Sn(OH)2(aq),
Sn(OH)2[2+],
Sn(OH)3[+],
Sn(OH)3[-],
Sn(OH)4(aq),
Sn(OH)5[-],
Sn(OH)6[2-],
Sn2(OH)2[2+],
Sn3(OH)4[2+],
SnOH[3+],
H2Sn(OH)6, Sn(OH)2,
Sn(OH)4, Sn(w),
SnO, SnO2(am),
SnO2(c), SnO2(pptd)

241
Sn (FACT/FACTSAGE) Sn (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 SnO(OH)[+] 0.4


Eh(V)

Eh(V)
SnO2(s)
0.2 0.2

SnO2(s)
0.0 0.0

-0.2 Sn[2+] -0.2


Sn[2+]

-0.4 SnOH[+] -0.4 SnOH[+]

SnO(aq)
-0.6 -0.6
Sn(s) Sn(s)
HSnO2[-]
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Sn (LLNL/GWB) Sn (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

Sn[4+]
0.6 0.6

0.4 0.4 Sn(OH)4(aq)


Sn(OH)4(aq)
Eh(V)

Eh(V)

Sn(OH)5[-]
0.2 0.2
Sn(OH)6[2-]

0.0 0.0

-0.2 -0.2
Sn[2+]
SnOH[+]
-0.4 -0.4
Sn[2+]
SnOH[+] Sn(OH)2(aq)
-0.6 -0.6
Sn(OH)2(aq) Sn(c)
Sn(OH)3[-] Sn(OH)[-]
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 117: Eh-pH diagrams of the system Sn-O-H (1). Sn = 10−10 , 298.15K, 105 Pa.

242
Sn (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6
Sn(OH)2[++]

0.4
Sn(OH)3[+]
Eh(V)

Sn(OH)4(aq)
0.2

0.0 Sn(OH)5[-]

-0.2
Sn[2+]
Sn(OH)[+]
-0.4

Sn(OH)2(aq)
-0.6 Sn(w)

HSnO2[-]
-0.8
1 3 5 7 9 11 13
pH


Figure 118: Eh-pH diagrams of the system Sn-O-H (2). Sn = 10−10 , 298.15K, 105 Pa.

243
244
Table 73: List of Sr species
FACT SUPCRT LLNL JNC-TDB
Sr[2+], SrOH[+], Sr[2+], SrOH[+] Sr[2+], SrOH[+], Sr[2+], SrOH[+],
Sr(s), Sr(s2), Sr(OH)2(c), SrO(c) Sr(OH)2(aq),
SrH2(s), SrO(s), Sr(OH)2(s), Sr(c),
SrO2(s), Sr(OH)2(s) SrO(c)

HATCHES
Sr[2+],
Sr(OH)2(aq),
SrOH[+], Sr(OH)2,
SrO(c)

245
Sr (FACT/FACTSAGE) Sr (SUPCRT/FLASK-AQ)
1.2 1.2
SrO2(s)

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 Sr[2+] SrOH[+] 0.2
Sr[2+] SrOH[+]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Sr (LLNL/GWB) Sr (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 0.2
Sr[2+] SrOH[+] Sr[2+] SrOH[+]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 119: Eh-pH diagrams of the system Sr-O-H (1). Sr = 10−10 , 298.15K, 105 Pa.

246
Sr (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4
Eh(V)

0.2 Sr[2+]

0.0 SrOH[+]

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 120: Eh-pH diagrams of the system Sr-O-H (2). Sr = 10−10 , 298.15K, 105 Pa.

247
Table 74: List of Tb species
FACT SUPCRT LLNL JNC-TDB
Tb[3+], Tb(s), Tb[3+], Tb[4+],
Tb(s2), TbO2(s), Tb[2+], TbOH[2+],
Tb2O3(s), Tb6O11(s), TbO[+], TbO2H(aq),
Tb7O12(s) TbO2[-]

248
Tb (FACT/FACTSAGE) Tb (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

TbO2(s)
0.8 0.8

0.6 0.6

Tb[3+]
0.4 0.4
Tb6O11(s)
Eh(V)

Eh(V)
Tb[3+] TbOH[2+]
0.2 0.2
TbO[+]
Tb7O12(s)
0.0 0.0 TbO2H(aq)

TbO2[-]
-0.2 -0.2
Tb2O3(s)
-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Tb (LLNL/GWB) Tb (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 121: Eh-pH diagrams of the system Tb-O-H. Tb = 10−10 , 298.15K, 105 Pa.

249
250
Table 75: List of Tc species
FACT SUPCRT LLNL JNC-TDB
Tc(s), TcO2(s), TcO TcO4[-] TcO4[-], Tc[3+], TcO[2+], TcO4[2-],
3(s), Tc2O7(s) TcO[2+], TcO4[2-], TcO4[-], TcO(OH)[+],
TcO4[3-], TcO(OH)2
(aq), TcOOH TcO(OH)2(aq), TcO(O
[+], [TcO(OH)2]2(a H)3[-], Tc(c), TcO2
q), (c), TcO216H2(s), Tc2
HTcO4(s), Tc(OH)2(s) O7(c), Tc2O7H2O(s),
Tc(OH)3(s), T Tc(g), TcO(g), Tc2O
c(c) 7(g)
Tc2O7(s), Tc3O4(s)
Tc4O7(s), TcO2*2H2O
(am)
TcO3(s), TcOH(s)

HATCHES OECD-NEA OECD-NEA update


TcO[2+], Tc[3+], T TcO4[-], TcO4[2-], TcO4[-], TcO[2+], T
cO4[-], TcO(OH)[+], TcO4[3-], TcO(OH) cO4[2-], TcO(OH)[+],
TcO(OH)2(aq), TcO(O [+], TcO(OH)2(aq), TcO(OH)2(aq), TcO
H)3[-], HTcO4(s), T TcO(OH)3[-], Tc(c), (OH)3[-], Tc(cr), T
c(c), Tc(OH)2, Tc(O TcO2(c), Tc2O7(c), T cO2(cr), Tc2O7(cr),
H)3, Tc2O7, Tc2O7*H2O, cO2*1.6H2O(s), Tc2O7 TcO2*1.6H2O(s), Tc2O
Tc3O4, Tc4O7, TcO2am, H2O(s) 7H2O(s)
TcO21*6H2O, TcO3, T
cOH

Remarks
JNC-TDB: Given reaction of TcO216H2 in the database file suggests its formula as
TcO3.6H3.2.

251
Tc (FACT/FACTSAGE) Tc (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
TcO4[-]
0.2 NO AQUEOUS SPECIES DATA 0.2

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Tc (LLNL/GWB) Tc (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 TcO[2+] 0.6


TcOOH[+]
0.4 0.4 TcO4[-]
TcO4[-] TcO[2+]
Eh(V)

Eh(V)

Tc3O4(s)
TcO(OH)[+]
0.2 0.2

0.0 0.0
TcO(OH)2(aq)

-0.2 -0.2
TcOH(s)

-0.4 -0.4
Tc(c) TcOOH3[-]
Tc(s)
-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 122: Eh-pH diagrams of the system Tc-O-H (1). Tc = 10−10 , 298.15K, 105 Pa.

252
Tc (OECD-NEA/FLASK-AQ)
Tc (HATCHES/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6
TcO[2+] TcO(OH)[+]
TcO(OH)[+]
TcO4[-]
0.4 TcO4[-] 0.4
Eh(V)

Eh(V)
0.2 Tc3O4(s) 0.2

0.0 0.0 TcO2(c)


Tc4O7(s)

-0.2 TcOH -0.2


Tc(cr)

-0.4 -0.4
TcO(OH)3[-]
Tc(c)
-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Tc (OECD-NEA update/FLASK-AQ)
1.2

1.0

0.8

0.6

TcO4[-]
0.4
TcO[2+]
Eh(V)

0.2

0.0 TcO2(cr)

-0.2

-0.4
TcO(OH)3[-]
Tc(cr)
-0.6

-0.8
1 3 5 7 9 11 13
pH

Figure 123: Eh-pH diagrams of the system Tc-O-H (2). Tc = 10−10 , 298.15K, 105 Pa.

253
Table 76: List of Te species
FACT SUPCRT LLNL JNC-TDB
TeO3[2-],
Te(OH)3[+], Te(s),
TeO2(s), H2TeO4(s)

254
Te (FACT/FACTSAGE) Te (SUPCRT/FLASK-AQ)
1.2 1.2

H2TeO4(s)
1.0 1.0

0.8 0.8
Te(OH)3[+]

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
TeO3[2-]
0.2 0.2 NO DATA

0.0 0.0

Te(s)
-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Te (LLNL/GWB) Te (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 124: Eh-pH diagrams of the system Te-O-H. Te = 10−10 , 298.15K, 105 Pa.

255
256
Table 77: List of Th species
FACT SUPCRT LLNL JNC-TDB
Th[4+], Th(s), Th[4+] Th[4+], Th[4+],
Th(s2), ThH2(s), Th(OH)2[2+], Th(OH)4(aq),
ThO2(s) Th(OH)3[+], ThO2(am), ThO2(c)
Th(OH)4(aq),
Th2(OH)2[6+],
Th4(OH)8[8+],
Th6(OH)15[9+],
ThOH[3+]
Th(OH)4(c),
ThO2(s),
Thorianite

HATCHES
Th[4+],
Th(OH)[3+],
Th(OH)2[2+],
Th(OH)3[+],
Th(OH)4(aq),
Th2(OH)2[6+],
Th4(OH)8[8+],
Th(OH)4, ThO2,ThO2(c)

257
Th (FACT/FACTSAGE) Th (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

Th[4+]
0.4 0.4
Eh(V)

Eh(V)
ThO2(s)
0.2 0.2
Th[4+]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Th (LLNL/GWB) Th (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 0.2
Th[4+] Thorianite Th[4+] ThO2(c)

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 125: Eh-pH diagrams of the system Th-O-H (1). Th = 10−10 , 298.15K, 105 Pa.

258
Th (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4 Th[4+]
Eh(V)

0.2
ThO2(c)

0.0

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 126: Eh-pH diagrams of the system Th-O-H (2). Th = 10−10 , 298.15K, 105 Pa.

259
Table 78: List of Tl species
FACT SUPCRT LLNL JNC-TDB
Tl[+], Tl[3+], Tl[+], Tl[3+], Tl[+]
TlOH(aq), TlOH(aq),
TlOH[2+], TlOH[2+], TlO[+],
Tl(OH)2[+], Tl(s), HTlO2(aq), TlO2[-]
Tl(s2), Tl2O(s),
Tl2O3(s), Tl2O4(s),
TlOH(s), Tl(OH)3(s)

260
Tl (FACT/FACTSAGE) Tl (SUPCRT/FLAKS-AQ)
1.2 1.2

HTlO2(aq)
1.0 1.0 TlO2[-]

Tl2O4(s)
0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)
0.2 Tl[+] 0.2 TlOH(aq)

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Tl (LLNL/GWB) Tl (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 Tl[+]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 127: Eh-pH diagrams of the system Tl-O-H. Tl = 10−10 , 298.15K, 105 Pa.

261
Table 79: List of Tm species
FACT SUPCRT LLNL JNC-TDB
Tm[3+], Tm(s), Tm[3+], Tm[4+],
Tm2O3(s), Tm2O3(s2), Tm[2+], TmOH[2+],
Tm2O3(s3) TmO[+], TmO2H(aq),
TmO2[-]

262
Tm (FACT/FACTSAGE) Tm (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4 Tm[3+]


Eh(V)

Eh(V)
TmOH[2+]
0.2 Tm[3+] 0.2
Tm2O3(s)

0.0 0.0 TmO[+]

-0.2 -0.2 TmO2H(aq)

-0.4 -0.4 TmO2[-]

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Tm (LLNL/GWB) Tm (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 128: Eh-pH diagrams of the system Tm-O-H. Tm = 10−10 , 298.15K, 105 Pa.

263
264
Table 80: List of U species
FACT SUPCRT LLNL JNC-TDB
U[3+], U[4+], UO2 U[3+], U[4+], UO2 U[4+], U[3+], UO2[+] U[4+], U[3+], UO2
[+], UO2[2+], UOH[3 [+], UO2[2+], UOH[3 UO2[2+], [+], UO2
+], HO3U[+], H3O3U +], UO2OH[+], HUO2 (UO2)2(OH)2[2+], [2+], UO2(OH)3(aq),
[+], H5O5U[-], H2O2U [+], HUO3[-], UOH[2 (UO2)3(OH)4[2+], UO2(OH)4(aq), (UO2)2
[2+], H2O6U2[2+], H5 +], UO[+], HUO2(aq), (UO2)3(OH)5[+], OH(aq), (UO2)2(OH)2
O11U3[+], H7O13U3[-], UO[2+], UO2(aq), U (UO2)3(OH)7[-],(UO2)4 [2+], (UO2)3(OH)4[2
U(s), U(s2), U(s3), O2OH(aq), UO3[-], U (OH)7[+], U(OH)2[2 +], (UO2)3(OH)5[+],
UH3(s), UO3(s), U3O8 O3(aq), HUO4[-], UO4 +], U(OH)3 (UO2)3(OH)7[-], (UO2)
(s), U4O9(s), UO3(H2 [2-], UO2(Uranitite) [+], U(OH)4(aq), U 4(OH)7[+], UO2OH[+],
O)(s), UO3(H2O)2(s), (OH)5[-], U6(OH)15[9 UO2(OH)2(aq), UOH[3
UO2(s) +], UO2OH[+], UOH[3 +], U(OH)4(aq),
+], Gummite, Schoep UO2(am), UO3(alpha),
ite, U(c,alph), U3O UO3(beta),
8(c,alph), U4O9(c), UO3(gamma), UO3.0.9H,
UO2(OH)2(c,bet), UO2 UO3.2H2O, UO2
(am) UO3(c, (OH)2, U(c), UO2(c)
gamma), Uraninite UO2.25(b), UO2.25(c),
UO2.3333, UO2.6667, UH3
(beta), U(g), UO(g),
UO2(g), UO3(g)

HATCHES OECD-NEA OECD-NEA update


U[4+], UO2[+], UO2 U[4+], U[3+], UO2 U[4+], U[3+], UO2
[2+], U(OH)[3+], U [+], UO2[2+], UOH[3 [+], UO2[2+], UOH[3
(OH)4(aq), U6(OH)15 +], UO2OH[+], U(OH) +], UO2OH[+], UO2(O
[9+], Ul(OH)2(aq), 4(aq), UO2(OH) 3[-], H)2(aq), U(OH)4(aq),
Ul(OH)3[-], Ul(OH)4 UO2(OH)4[2-], (UO2)2 UO2(OH)3[-], UO2(OH)
[2-], Ul2(OH)2[2+], OH[3+], (UO2)2(OH)2 4[2-], (UO 2)2OH[3+],
Ul2 OH[3+], Ul3(OH)4 [2+], (UO2)3(OH)4[2 (UO2)2(OH)2[2+], (UO
[2+], Ul3(OH)5[+], +], (UO2)3(OH)5[+], 2)3(OH) 4[2+], (UO 2)3
Ul3 (O H)7[-], Ul4(OH) (UO2)3(OH)7[-], (UO (OH)5[+], (UO2)3(OH)
7[+], UlOH[+], Gumm 2)4(OH)7[+], U(c), 7[-], (UO2)4(OH) 7[+],
ite, Schoepite, U UO2(c), UO2.25(c), UO U(cr), UO2(cr), UO
(c,alph), U3O8, U4O9, 2.25(beta), UO2.3333(be 2.25(beta), UO2.25(cr),
UO2(am), UO2(c), U ta), UO2.6667(c), UO3 UO2.3333(beta), UO2.66
O2(OH)2, UO2OH, UO3, (alpha), UO3(beta), 67(cr), UO3(alpha),
UO3*2H2O, Uraninite UO3(gamma), UH3(bet UO3(beta), UO3(gamm
a), UO3*0.9H2O(alph a), UH3(beta), UO3*
a), UO2(OH)2(beta), 0.9H2O(alpa), UO2(O
UO3*2H2O(c) H)2(beta), UO3*2H2O
(cr)

Rmarks
HATCHES: Ul stands for UO2.
JNC-TDB: Given reaction of UO3.0.9H in the database file suggests its formula as
UO3H.
Given reaction of UO3.2H2O in the database file suggests its formula as UO3*2H2O.
UO2.25(b) may be UO2.25(beta)?

265
U (FACT/FACTSAGE) U (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

UO2[2+]
0.6 UO2[2+] 0.6
UO3(aq)

0.4 0.4
H7O13U3[-] HUO4[-]
Eh(V)

Eh(V)
0.2 0.2
UO4[2-]
UOH[-3]
0.0 0.0
UO2(aq)
UO2[+]
-0.2 -0.2
U[4+]
UOH[3+]
-0.4 -0.4
H5O5U[-]
UO2(s) HUO3[-]
-0.6 -0.6

U[3+] UO2(s)
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

U (LLNL/GWB) U (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

UO2[2+] UO2[2+]
0.6 UO2OH[+] 0.6

UO2(OH)2(aq)
0.4 (UO2)3(OH)7[-] 0.4
Eh(V)

Eh(V)

UO2(OH)3[-]
0.2 0.2
UO2[+]
U[4+]
0.0 0.0
U4O9(s)
U[4+] UO2(OH)4[2-]
-0.2 -0.2 UO2(cr)
UOH[3+]

-0.4 -0.4 UOH[3+]


Uraninite

U(OH)5[-]
-0.6 -0.6

U[3+] U[3+]
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 129: Eh-pH diagrams of the system U-O-H (1). U = 10−10 , 298.15K, 105 Pa.

266
U (HATCHES/FLASK-AQ) U (OECD-NEA/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8
UO2[2+]
0.6 UO2[2+] 0.6
UO2OH[+]

0.4 UO2(OH)4(aq) 0.4


Eh(V)

Eh(V)
UO2(OH)3[-] UO2(OH)3[-]
0.2 0.2
U[4+] U[4+]
U(OH)[3+] UO2(OH)4[2-] UOH[3+]
0.0 0.0
UO2(OH)4[2-]

-0.2 U(OH)4(aq) -0.2 U(OH)4(aq)

-0.4 -0.4

-0.6 -0.6

U[3+]
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

U (OECD-NEA update/FLASK-AQ)
1.2

1.0

0.8

0.6
UO2(OH)2(aq)
UO2[2+]
0.4
UO2OH[+]
Eh(V)

0.2
UO2(OH)3[-]
U[4+]
0.0 UOH[3+]
UO2.25(cr) UO2(OH)4[2-]

-0.2
UO2(cr)

-0.4

-0.6

U[3+]
-0.8
1 3 5 7 9 11 13
pH

Figure 130: Eh-pH diagrams of the system U-O-H (2). U = 10−10 , 298.15K, 105 Pa.

267
268
Table 81: List of V species
FACT SUPCRT LLNL JNC-TDB
VO[2+], VO2[+], VO[2+], VO2[+], V[3+], VO[2+],
VO4[3-], HVO4[2-], VO4[3-], HVO4[2-], VO4[3-],
VO3[-], VO4[-], V[3+], V[2+], (VO)2(OH)2[2+],
V2O7[4-], H3VO4(aq), H2VO4[-], (VO)2(OH)5[-],
VOH2O2[3+], VO[+], VOH[+], V(OH)2[+],
HVO4(aq), H2VO4[+], VOH[2+], VOOH[+] V2(OH)2[4+],
HV2O7[3-], H3V2O7[-], VO(OH)3(aq),
HV10O28[5-], VO2(OH)2[-], VO2[+],
H2V10O28[4-], V(s), VO3OH[2-], VOH[2+],
VO(s), VO2(s), VOOH[+], V2O3(c),
VO2(s2), V2O3(s), V2O4(c), V2O5(c),
V2O4(s), V2O4(s2), V3O5(c), V4O7(c)
V2O5(s), V3O5(s),
V4O7(s)

HATCHES
VO[2+], V[3+],
VO2[+], VO4[3-],
V2(OH)2[4+],
VO(OH)[+],
VO(OH)3(aq),
VO)2(OH)2[2+],
VO2(OH)2[-],
VO3(OH)[2-],
VOH[2+], V(OH)3,
V2O3(c), V2O4(c),
V2O5(c), V3O5(c),
V4O7(c), VO(OH)2

269
V (FACT/FACTSAGE) V (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0 VO2[+]

VO2[+] H3VO4(aq)
0.8 0.8

VO4[-] H2VO4[-]
0.6 0.6

0.4 0.4 VO[2+] HVO4[2-]


Eh(V)

Eh(V)
VO3[-] VO4[3-]
0.2 VO[2+] 0.2

V[3+] VOOH[+]
0.0 0.0
VOH[2+]
HVO4[2-]
-0.2 V3O5(s) -0.2
VO[+]

-0.4 -0.4
VO4[3-]
V2O3(s)
-0.6 -0.6 V[2+]

VO(s)
VOH[+]
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

V (LLNL/GWB) V (JNC-TDB/GWB)
1.2 1.2

1.0 1.0
VO2[+]

VO(OH)3(aq)
0.8 0.8

0.6 VO2(OH)2[-] 0.6

0.4 VO[2+] 0.4


VO3OH[2-]
Eh(V)

Eh(V)

0.2 VO4[3-] 0.2 NO DATA

0.0 0.0

-0.2 -0.2

V[3+]
-0.4 (VO)2(OH)5[-] -0.4
VOH[2+]
V(OH)2[+]
-0.6 -0.6

V2O3(s)
-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 131: Eh-pH diagrams of the system V-O-H (1). V = 10−10 , 298.15K, 105 Pa.

270
V (HATCHES/FLASK-AQ)
1.2

1.0 VO2[+]

0.8 VO(OH)3(aq)

0.6
VO2(OH)2[-]

0.4
VO[2+]
Eh(V)

0.2

V[3+] VO(OH)[+] VO3(OH)[2-]


0.0
VOH[2+]

-0.2

-0.4 V2O3(c)

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 132: Eh-pH diagrams of the system V-O-H (2). V = 10−10 , 298.15K, 105 Pa.

271
Table 82: List of W species
FACT SUPCRT LLNL JNC-TDB
WO4[2-], W(s), WO4[2-], HWO4[-]
WO2(s), WO3(s),
WO3(s2), O2W(OH)2(s)

272
W (FACT/FACTSAGE) W (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
O2W(OH)2(s)
Eh(V)

Eh(V)
HWO4[-] WO4[2-]
0.2 0.2

0.0 0.0
WO4[2-]
WO2(s)
-0.2 -0.2

-0.4 -0.4

W(s)
-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

W (LLNL/GWB) W (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 133: Eh-pH diagrams of the system W-O-H. W = 10−10 , 298.15K, 105 Pa.

273
Table 83: List of Y species
FACT SUPCRT LLNL JNC-TDB
Y[3+], YOH[2+], Y[3+], YOH[2+],
Y2(OH)2[4+], Y(s), YO[+], HYO2(aq),
Y(s2), YH2(s), YO2[-]
YH3(s), Y2O3(s),
Y2O3(s2), YO3H3(s)

274
Y (FACT/FACTSAGE) Y (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8 Y[3+]

0.6 0.6

0.4 0.4

Eh(V)
Eh(V)

Y[3+]
YOH[2+]
0.2 0.2
YO[+]
Y(OH)[2+]
0.0 YO3H3(s) 0.0 HYO2(aq)

-0.2 -0.2
YO2[-]

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Y (LLNL/GWB) Y (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)
Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 134: Eh-pH diagrams of the system Y-O-H. Y = 10−10 , 298.15K, 105 Pa.

275
Table 84: List of Yb species
FACT SUPCRT LLNL JNC-TDB
Yb[2+], Yb[3+], Yb[2+], Yb[3+],
Yb(s), Yb(s2), Yb[4+], YbOH[2+],
Yb2O3(s), Yb2O3(s2), YbO[+], YbO2H(aq),
Yb2O3(s3) YbO2[-]

276
Yb (FACT/FACTSAGE) Yb (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Yb[3+]
Eh(V)

Eh(V)
0.2 Yb[3+] 0.2 YbOH[2+]

YbO2H(aq)
0.0 0.0
YbO2[-]
-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Yb (LLNL/GWB) Yb (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 135: Eh-pH diagrams of the system Yb-O-H. Yb = 10−10 , 298.15K, 105 Pa.

277
278
Table 85: List of Zn species
FACT SUPCRT LLNL JNC-TDB
Zn[2+], ZnO2[2-], Zn[2+], ZnO2[2-], Zn[2+]
ZnOH[+], HZnO2[-], ZnOH[+], HZnO2[-],
Zn(OH)2(aq), ZnO(s), ZnO(aq),
Zn(s), Zn(OH)2(s), ZnO(Zincite)
Zn(OH)2(s2),
Zn(OH)2(s3)

HATCHES
Zn[2+],
Zn(OH)2(aq),
Zn(OH)3[-],
Zn(OH)4[2-],
Zn2(OH)6[2-],
Zn2OH[3+], ZnO2[2-
], ZnOH[+],Zincite,
Zn(OH)2

279
Zn (FACT/FACTSAGE) Zn (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Zn[2+] Zn[2+]
Eh(V)

Eh(V)
0.2 0.2
ZnOH[+]
Zn(OH)2(aq)
0.0 0.0
HZnO2[-]
HZnO2[-]
-0.2 -0.2
ZnO2[2-]

-0.4 -0.4
ZnO2[2-]

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Zn (LLNL/GWB) Zn (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 Zn[2+] 0.2 NO DATA

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 136: Eh-pH diagrams of the system Zn-O-H (1). Zn = 10−10 , 298.15K, 105 Pa.

280
Zn (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6

0.4
Zn[2+]
Eh(V)

0.2
Zn(OH)2(aq)

0.0
Zn(OH)3[-]

-0.2
Zn(OH)4[2-]

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 137: Eh-pH diagrams of the system Zn-O-H (2). Zn = 10−10 , 298.15K, 105 Pa.

281
282
Table 86: List of Zr species
FACT SUPCRT LLNL JNC-TDB
ZrO[2+], Zr(s), ZrO[2+], Zr[4+], Zr(OH)4(aq),
Zr(s2), ZrH2(s), ZrOH[3+], HZrO2[+], Zr(OH)5[-], ZrO2(am)
ZrO2(s), ZrO2(s2), ZrO2(aq), HZrO3[-]
ZrO2(s3)

HATCHES
Zr[4+],
Zr(OH)[3+],
Zr(OH)4(aq),
Zr(OH)5[-],
Zr3(OH)4[8+],
Zr4(OH)8[8+],
ZrO2(am), ZrO2(c)

283
Zr (FACT/FACTSAGE) Zr (SUPCRT/FLASK-AQ)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4 ZrOH[3+]


Eh(V)

Eh(V)
ZrO[2+]
ZrO[2+]
0.2 0.2
HZrO2[+]
ZrO2(s)
0.0 0.0 ZrO2(aq)

HZrO3[-]
-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Zr (LLNL/GWB) Zr (JNC-TDB/GWB)
1.2 1.2

1.0 1.0

0.8 0.8

0.6 0.6

0.4 0.4
Eh(V)

Eh(V)

0.2 NO DATA 0.2 Zr(OH)4(aq) Zr(OH)5[-]

0.0 0.0

-0.2 -0.2

-0.4 -0.4

-0.6 -0.6

-0.8 -0.8
1 3 5 7 9 11 13 1 3 5 7 9 11 13
pH pH

Figure 138: Eh-pH diagrams of the system Zr-O-H (1). Zr = 10−10 , 298.15K, 105 Pa.

284
Zr (HATCHES/FLASK-AQ)
1.2

1.0

0.8

0.6
Zr(OH)[3+]
0.4
Eh(V)

0.2
ZrO2(c)

0.0

-0.2

-0.4

-0.6

-0.8
1 3 5 7 9 11 13
pH


Figure 139: Eh-pH diagrams of the system Zr-O-H (2). Zr = 10−10 , 298.15K, 105 Pa.

285