Atomistic mechanisms underlying selectivities in C1 and C2 products from electrochemical reduction of CO on Cu(111)
Abstract
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. 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. Furthermore, we suggest new experiments to validate our predicted mechanisms.
- Publication Date:
- Research Org.:
- California Institute of Technology (CalTech), Pasadena, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1347749
- Alternate Identifier(s):
- OSTI ID: 1347750
- Grant/Contract Number:
- SC0004993
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of the American Chemical Society
- Additional Journal Information:
- Journal Volume: 139; Journal Issue: 1; Journal ID: ISSN 0002-7863
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Xiao, Hai, Cheng, Tao, and Goddard, III, William A. Atomistic mechanisms underlying selectivities in C1 and C2 products from electrochemical reduction of CO on Cu(111). United States: N. p., 2016.
Web. doi:10.1021/jacs.6b06846.
Xiao, Hai, Cheng, Tao, & Goddard, III, William A. Atomistic mechanisms underlying selectivities in C1 and C2 products from electrochemical reduction of CO on Cu(111). United States. https://doi.org/10.1021/jacs.6b06846
Xiao, Hai, Cheng, Tao, and Goddard, III, William A. Wed .
"Atomistic mechanisms underlying selectivities in C1 and C2 products from electrochemical reduction of CO on Cu(111)". United States. https://doi.org/10.1021/jacs.6b06846. https://www.osti.gov/servlets/purl/1347749.
@article{osti_1347749,
title = {Atomistic mechanisms underlying selectivities in C1 and C2 products from electrochemical reduction of CO on Cu(111)},
author = {Xiao, Hai and Cheng, Tao and Goddard, III, William A.},
abstractNote = {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. 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. Furthermore, we suggest new experiments to validate our predicted mechanisms.},
doi = {10.1021/jacs.6b06846},
journal = {Journal of the American Chemical Society},
number = 1,
volume = 139,
place = {United States},
year = {Wed Dec 07 00:00:00 EST 2016},
month = {Wed Dec 07 00:00:00 EST 2016}
}
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