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Oxygen-induced changes to selectivity-determining steps in electrocatalytic CO reduction

Physical Chemistry Chemical Physics, ISSN: 1463-9076, Vol: 17, Issue: 6, Page: 4505-4515
2015
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Article Description

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 CO reduction. We examined the presence of oxygen-based species, including the fully oxidized CuO surface, the partially oxidized Cu(110)-(2 × 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 CH and CHOH 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 (CHO) 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. This journal is

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