期刊
CHEMICAL PHYSICS LETTERS
卷 710, 期 -, 页码 175-179出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2018.09.008
关键词
CO2 electroreduction; Cu single-crystal faces; Product selectivity; Electrochemical interfaces
资金
- Hunan Provincial Natural Science Foundation, China [2018JJ2273]
- Outstanding Youth Foundation of the Education Department of Hunan Province, China [16B178]
- National Natural Science Foundation of China, China [21303048]
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 C-1 and C-2 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 C-1 and C-2 species formation mechanisms and the rational design of Cu-based alloy electrocatalysts that are active at a lower overpotential.
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