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Iron Catalysts for Co2 Reduction: Experimentally, Fe fails to reduce CO2 to hydrocarbons DFT results for Fe(1 0 0) indicate favorable CO2 reduction to CO and CO reduction to CH3OH and CH4 at lower overpotential than Cu, contrary to experimental results
0 -1
-1
-2 -2 Relative Energy (eV) CO2 -3 COOH CH3OH COOH CO CHO Relative Energy (eV) -3 CH2O CH3O CO2
COOH COOH CO
-4
CO
-4
CO CHO
-5 C
A*
-5
CH2O
-6 CH3OH CH3O -7
CH2 CH
A*
A* A*
CH3
-6 -8 CH4
2H+ + 2e- H2
CO2 hydrocarbons
X
H H H H H H H H H H H
Future Plans
Transition State Study: A clear understanding of carbon dioxide reduction is not complete without study of transition state energies Future plans involve using the climbing image nudged elastic band method to computationally determine transition states of key reactions Continued Study of Carbon Build-up: Analyze more conformations of multiple carbon atoms on Fe (1 0 0) surface
References
(1) X. Nie, M. R. Esopi, M. J. Janik, A. Asthagiri. Selectivity of CO2 reduction on copper electrodes: The role of the kinetics of elementary steps Angew, Chem. Int. Ed. 52 (2013) 2459-2462. (2) G. Kresse, J. Hafner, Phys. Rev. B 47 (1993) 558-561 (3) G. Kresse, J. Furthmaller, Comput. Mater. Sci. 6 (1996) 15-50. (4) G. Kresse, J. Furthmaller, Phys. Rev. B 54 (1996) 11169-11186 (5) Hori, Y. Electrochemical CO2 Reduction on Metal Electrodes. In Modern Aspects of Electrochemistry; Springer: New York, 2008; pp 89189.
Acknowledgements
NASA Pennsylvania Space Grant Consortium Women in Science and Engineering Program