cs4005419_si_001.pdf (1.65 MB)
Ni–Fe–S Cubanes in CO2 Reduction Electrocatalysis: A DFT Study
journal contribution
posted on 2013-11-01, 00:00 authored by J. B. Varley, H. A. Hansen, N. L. Ammitzbøll, L. C. Grabow, A. A. Peterson, J. Rossmeisl, J. K. NørskovIn this work, we perform extensive
mechanistic studies of CO2 (electro)reduction by analogs
to the active sites of carbon
monoxide dehydrogenase (CODH) enzymes. We explore structure–property
relationships for different cluster compositions and interpret the
results with a model for CO2 electroreduction we recently
developed and applied to transition metal catalysts. Our results validate
the effectiveness of the CODH in catalyzing this important reaction
and give insight into why specific cluster compositions were adopted
by nature.