Varley, J. B.3; Hansen, H. A.3; Ammitzbøll, Nadia Luciw4; Grabow, L. C.5; Peterson, A. A.9; Rossmeisl, J.7; Nørskov, J. K.8
1 Department of Physics, Technical University of Denmark2 Theoretical Atomic-scale Physics, Department of Physics, Technical University of Denmark3 Stanford University4 Department of Chemistry, Technical University of Denmark5 University of Houston6 Brown University7 Center for Atomic-scale Materials Design, Center, Technical University of Denmark8 SLAC National Accelerator Laboratory9 Brown University
A DFT Study
In 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.
A C S Catalysis, 2013, Vol 3, Issue 11, p. 2640-2643