Key intermediates and Cu active sites for CO2 electroreduction to ethylene and ethanol

Chao Zhan, Federico Dattila, Clara Rettenmaier, Antonia Herzog, Matias Herran, Timon Wagner, Fabian Scholten, Arno Bergmann, Núria López () and Beatriz Roldan Cuenya ()
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Chao Zhan: Fritz-Haber Institute of the Max-Planck Society
Federico Dattila: The Barcelona Institute of Science and Technology (BIST)
Clara Rettenmaier: Fritz-Haber Institute of the Max-Planck Society
Antonia Herzog: Fritz-Haber Institute of the Max-Planck Society
Matias Herran: Fritz-Haber Institute of the Max-Planck Society
Timon Wagner: Fritz-Haber Institute of the Max-Planck Society
Fabian Scholten: Fritz-Haber Institute of the Max-Planck Society
Arno Bergmann: Fritz-Haber Institute of the Max-Planck Society
Núria López: The Barcelona Institute of Science and Technology (BIST)
Beatriz Roldan Cuenya: Fritz-Haber Institute of the Max-Planck Society

Nature Energy, 2024, vol. 9, issue 12, 1485-1496

Abstract: Abstract Electrochemical reduction of CO2 (CO2RR) to multi-carbon products is a promising technology to store intermittent renewable electricity into high-added-value chemicals and close the carbon cycle. Its industrial scalability requires electrocatalysts to be highly selective to certain products, such as ethylene or ethanol. However, a substantial knowledge gap prevents the design of tailor-made materials, as the properties ruling the catalyst selectivity remain elusive. Here we combined in situ surface-enhanced Raman spectroscopy and density functional theory on Cu electrocatalysts to unveil the reaction scheme for CO2RR to C2+ products. Ethylene generation occurs when *OC–CO(H) dimers form via CO coupling on undercoordinated Cu sites. The ethanol route opens up only in the presence of highly compressed and distorted Cu domains with deep s-band states via the crucial intermediate *OCHCH2. By identifying and tracking the critical intermediates and specific active sites, our work provides guidelines to selectively decouple ethylene and ethanol production on rationally designed catalysts.

Date: 2024
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DOI: 10.1038/s41560-024-01633-4

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