Journal
ACS CATALYSIS
Volume 3, Issue 11, Pages 2640-2643Publisher
AMER CHEMICAL SOC
DOI: 10.1021/cs4005419
Keywords
electrochemistry; biocatalysis; carbon dioxide; carbon monoxide; density functional theory; iron; sulfur; nickel; dehydrogenase
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Funding
- Global Climate and Energy Project (GCEP) at Stanford University
- Catalysis for Sustainable Energy (CASE) initiative at the Technical University of Denmark
- Danish Ministry of Science, Technology and Innovation
- Lundbeck foundation
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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.
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