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J Phys Chem Lett. 2013 Feb 7;4(3):388-92. doi: 10.1021/jz3021155. Epub 2013 Jan 14.

Understanding Trends in the Electrocatalytic Activity of Metals and Enzymes for CO2 Reduction to CO.

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SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States.
SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States.


We develop a model based on density functional theory calculations to describe trends in catalytic activity for CO2 electroreduction to CO in terms of the adsorption energy of the reaction intermediates, CO and COOH. The model is applied to metal surfaces as well as the active site in the CODH enzymes and shows that the strong scaling between adsorbed CO and adsorbed COOH on metal surfaces is responsible for the persistent overpotential. The active site of the CODH enzyme is not subject to these scaling relations and optimizes the relative binding energies of these adsorbates, allowing for an essentially reversible process with a low overpotential.


CO dehydrogenase; density functional theory; electrochemistry; kinetics; thermodynamics


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