Академический Документы
Профессиональный Документы
Культура Документы
Optimization,
DFT,
Quantum
I. INTRODUCTION
The use of corrosion inhibitor is one of the
most effective measures for protecting metal
surfaces
against
corrosion
in
acid
environments [1]. Some organic compounds
are found to be effective corrosion inhibitors
for many metals and alloys. Generally,
inhibitor molecules may physically or
chemically adsorb on a corroding metal
surface. In any case, adsorption is generally
over the metal surface forming an adsorption
layer that functions as a barrier protecting the
metal from the corrosion [2, 3]. It has been
commonly recognized that an organic inhibitor
usually promotes formation of a chelate on a
metal surface, by transferring electrons from
the organic compounds to the metal and
forming a coordinate covalent bond during the
chemical adsorption. In this way, the metal
Cu inh
2 Cu inh
(1)
A
2
I A
2
DFT parameter
L(neutral)
EHOMO (eV)
ELUMO (eV)
E
(D)
N (e)
-5.53
-1.53
4.00
3.03
0.23
III.
CONCLUSION
HL
(protonated)
-5.10
0.15
5.25
1.00
0.37
References