The DOI matches its Crossref record; 23 of the 23 references it cites were found in a registry or an index.
Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)
Open accessAbstract
Energy and environmental concerns demand development of more efficient and selective electrodes for electrochemical reduction of CO2 to form fuels and chemicals. Since Cu is the only pure metal exhibiting reduction to form hydrocarbon chemicals, we focus here on the Cu (111) electrode. We present a methodology for density functional theory calculations to obtain accurate onset electrochemical potentials with explicit constant electrochemical potential and pH effects using implicit solvation. We predict the atomistic mechanisms underlying electrochemical reduction of CO, finding that (1) at acidic pH, the C1 pathway proceeds through COH to CHOH to form CH4 while C2 (C3) pathways are kinetically blocked; (2) at neutral pH, the C1 and C2 (C3) pathways share the COH common intermediate, where the branch to C-C coupling is realized by a novel CO-COH pathway; and (3) at high pH, early C-C coupling through adsorbed CO dimerization dominates, suppressing the C1 pathways by kinetics, thereby boosting selectivity for multi-carbon products.
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Cited by
Progress and perspectives of electrochemical CO2 reduction on copper in aqueous electrolyte
Nitopi, S., Bertheussen, E., Scott, S. B., Liu, X., Engstfeld, A. K., Horch, S., Seger, B., Stephens, I. E. L., Chan, K., Hahn, C., et al. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00705 · Cited by 5,223
CO 2 electroreduction to ethylene via hydroxide-mediated copper catalysis at an abrupt interface
Dinh, C.-T., Burdyny, T., Kibria, M. G., Seifitokaldani, A., Gabardo, C. M., García de Arquer, F. P., Kiani, A., Edwards, J. P., De Luna, P., Bushuyev, O. S., et al. (2018) · Science · doi:10.1126/science.aas9100 · Cited by 2,515
What Should We Make with CO2 and How Can We Make It?
Bushuyev, O. S., De Luna, P., Dinh, C. T., Tao, L., Saur, G., van de Lagemaat, J., Kelley, S. O., & Sargent, E. H. (2018) · Joule · doi:10.1016/j.joule.2017.09.003 · Cited by 1,593
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Electrocatalysis for CO 2 conversion: from fundamentals to value-added products
Wang, G., Chen, J., Ding, Y., Cai, P., Yi, L., Li, Y., Tu, C., Hou, Y., Wen, Z., & Dai, L. (2021) · Chemical Society Reviews · doi:10.1039/d0cs00071j · Cited by 1,295
Metadata
- Authors
- Xiao, H., Cheng, T., Goddard, W. A., & Sundararaman, R.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2016-01-04
- Volume
- 138
- Issue
- 2
- Pages
- 483-486
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2199208506
- Cited by
- 527
- References
- 23
- FWCI
- 7.92
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Xiao, H., Cheng, T., Goddard, W. A., & Sundararaman, R. (2016). Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111). Journal of the American Chemical Society. https://doi.org/10.1021/jacs.5b11390
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