The DOI matches its Crossref record; 12 of the 12 references it cites were found in a registry or an index.
Electrochemical CO Reduction: A Property of the Electrochemical Interface
Open accessAbstract
Electrochemical CO reduction holds the promise to be a cornerstone for sustainable production of fuels and chemicals. However, the underlying understanding of the carbon-carbon coupling toward multiple-carbon products is not complete. Here we present thermodynamically realistic structures of the electrochemical interfaces, determined by explicit ab initio simulations. We investigate how key CO reduction reaction intermediates are stabilized in different electrolytes and at different pH values. We find that the catalytic trends previously observed experimentally can be explained by the interplay between the metal surface and the electrolyte. For the Cu(100) facet with a phosphate buffer electrolyte, the energy efficiency is found to be limited by blocking of a phosphate anion, while in alkali hydroxide solutions (MOH, M = Na, K, Cs), OH* intermediates may be present, and at high overpotential the H* coverage limits the reaction. The results provide insight into the electrochemical interface structure, revealing the limitations for multiple-carbon products, and offer a direct comparison to experiments.
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Cites
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Theoretical Considerations on the Electroreduction of CO to C 2 Species on Cu(100) Electrodes
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Cited by
Waegele, M. M., Gunathunge, C. M., Li, J., & Li, X. (2019) · The Journal of Chemical Physics · doi:10.1063/1.5124878 · Cited by 423
Le, J.-B., Fan, Q.-Y., Li, J.-Q., & Cheng, J. (2020) · Science Advances · doi:10.1126/sciadv.abb1219 · Cited by 269
Ting, L. R. L., Piqué, O., Lim, S. Y., Tanhaei, M., Calle-Vallejo, F., & Yeo, B. S. (2020) · ACS Catalysis · doi:10.1021/acscatal.9b05319 · Cited by 268
Metadata
- Authors
- Bagger, A., Arnarson, L., Hansen, M. H., Spohr, E., & Rossmeisl, J.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2019-01-08
- Volume
- 141
- Issue
- 4
- Pages
- 1506-1514
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2910682133
- Cited by
- 180
- References
- 12
- FWCI
- 4.59
- Type
- journal article
- Language
- en
- Open access
- green
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- Bagger, A., Arnarson, L., Hansen, M. H., Spohr, E., & Rossmeisl, J. (2019). Electrochemical CO Reduction: A Property of the Electrochemical Interface. Journal of the American Chemical Society. https://doi.org/10.1021/jacs.8b08839
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