Atomistic mechanisms underlying selectivities in C1 and C2 products from electrochemical reduction of CO on Cu(111)

Xiao, Hai; Cheng, Tao; Goddard, III, William A.

doi:10.1021/jacs.6b06846

Title: Atomistic mechanisms underlying selectivities in C₁ and C₂ products from electrochemical reduction of CO on Cu(111)

Journal Article · Tue Dec 06 23:00:00 EST 2016 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.6b06846 · OSTI ID:1347749

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California Inst. of Technology (CalTech), Pasadena, CA (United States); California Institute of Technology
California Inst. of Technology (CalTech), Pasadena, CA (United States)

Practical environmental and energy applications of the electrochemical reduction of CO₂ to chemicals and fuels require far more efficient and selective electrocatalysts beyond the only working material Cu, but the wealth of experimental data on Cu can serve to validate any proposed mechanisms. To provide design guidelines, we use quantum mechanics to predict the detailed atomistic mechanisms responsible for C₁ and C₂ products on Cu. Thus, we report the pH dependent routes to the major products, methane and ethylene, and identify the key intermediates where branches to methanol, ketene, ethanol, acetylene, and ethane are kinetically blocked. Furthermore, we discovered that surface water on Cu plays a key role in the selectivity for hydrocarbon products over the oxygen-containing alcohol products by serving as a strong proton donor for electrochemical dehydration reductions. We suggest new experiments to validate our predicted mechanisms.

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Research Organization:: California Institute of Technology, Pasadena, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0004993

OSTI ID:: 1347749

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 1 Vol. 139; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Atomistic mechanisms underlying selectivities in C₁ and C₂ products from electrochemical reduction of CO on Cu(111)