期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 17, 期 6, 页码 4505-4515出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp03783a
关键词
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资金
- Young Investigator Award from the Office of Naval Research [N00014-12-1-0851]
The state of the electrocatalyst surface-including the oxidation state of the catalyst and the presence of spectator species-is investigated on Cu surfaces with density functional theory in order to understand predicted ramifications on the selectivity and efficiency of CO2 reduction. We examined the presence of oxygen-based species, including the fully oxidized Cu2O surface, the partially oxidized Cu(110)-(2 x 1) O surface, and the presence of OH spectators. The relative oxygen binding strength among these surfaces can help to explain the experimentally observed selectivity change between CH4 and CH3OH on these electrodes; this suggests that the oxygen-binding strength may be a key parameter which predicts the thermodynamically preferred selectivity for pathways proceeding through a methoxy (CH3O) intermediate. This study shows the importance of the local surface environment in the product selectivity of electrocatalysis, and suggests a simple descriptor that can aid in the design of improved electrocatalytic materials.
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