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Atomistic mechanisms underlying selectivities in C<sub>1</sub> and C<sub>2</sub> products from electrochemical reduction of CO on Cu(111) [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy. Office of Science, 2016.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
pages 130-136 : digital, PDF file
Additional Creators
California Institute of Technology, United States. Department of Energy. Office of Science, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
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.
Report Numbers
E 1.99:1347750
Subject(s)
Note
Published through SciTech Connect.
12/07/2016.
Journal of the American Chemical Society 139 1 ISSN 0002-7863 AM
Hai Xiao; Tao Cheng; William A. Goddard, III.
Funding Information
SC0004993
View MARC record | catkey: 24043555