Abstract
A systematic DFT study on production selectivity of Cu single-crystal surfaces are performed at electrochemical interfaces to gain the origin of CO2 electroreduction into C1 and C2 species. The results show that CO is a common intermediate on Cu(1 1 1) and Cu(1 0 0) surfaces, and its further reduction is the crucial selectivity-determining step. Simultaneously, a Langmuir-Hinshelwood mechanism is proposed for CO dimerization and the reason for pathway selectivity is explained by geometry analysis. The present studies will provide theoretical support for C1 and C2 species formation mechanisms and the rational design of Cu-based alloy electrocatalysts that are active at a lower overpotential.
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