The DOI matches its Crossref record; 10 of the 10 references it cites were found in a registry or an index.
Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products
Open accessAbstract
On the basis of constraints from reported experimental observations and density functional theory simulations, we propose a mechanism for the reduction of CO 2 to C 2 products on copper electrodes. To model the effects of an applied potential bias on the reactions, calculations are carried out with a variable, fractional number of electrons on the unit cell, which is optimized so that the Fermi level matches the actual chemical potential of electrons (i.e., the applied bias); an implicit electrolyte model allows for compensation of the surface charge so that neutrality is maintained in the overall simulation cell. Our mechanism explains the presence of the seven C 2 species that have been detected in the reaction, as well as other notable experimental observations. Furthermore, our results shed light on the difference in activities toward C 2 products between the (100) and (111) facets of copper. We compare our methodologies and findings with those in other recent mechanistic studies of the copper-catalyzed CO 2 reduction reaction.
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Cites
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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
Advances and challenges in understanding the electrocatalytic conversion of carbon dioxide to fuels
Birdja, Y. Y., Pérez-Gallent, E., Figueiredo, M. C., Göttle, A. J., Calle-Vallejo, F., & Koper, M. T. M. (2019) · Nature Energy · doi:10.1038/s41560-019-0450-y · Cited by 2,747
Electrocatalysis for CO 2 conversion: from fundamentals to value-added products
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Electrocatalytic reduction of CO2 and CO to multi-carbon compounds over Cu-based catalysts
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Electrochemical CO Reduction Builds Solvent Water into Oxygenate Products
Lum, Y., Cheng, T., Goddard, W. A., & Ager, J. W. (2018) · Journal of the American Chemical Society · doi:10.1021/jacs.8b03986 · Cited by 251
Role of oxygen-bound reaction intermediates in selective electrochemical CO 2 reduction
Zhi, X., Vasileff, A., Zheng, Y., Jiao, Y., & Qiao, S.-Z. (2021) · Energy & Environmental Science · doi:10.1039/d1ee00740h · Cited by 149
Is Subsurface Oxygen Necessary for the Electrochemical Reduction of CO 2 on Copper?
Garza, A. J., Bell, A. T., & Head-Gordon, M. (2018) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.7b03180 · Cited by 148
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Metadata
- Authors
- Garza, A. J., Bell, A. T., & Head-Gordon, M.
- Venue
- ACS Catalysis
- Publisher
- American Chemical Society (ACS)
- Published
- 2018-01-24
- Volume
- 8
- Issue
- 2
- Pages
- 1490-1499
- ISSN
- 2155-5435 (ISSN-L)
- OpenAlex
- W2784179142
- Cited by
- 941
- References
- 10
- FWCI
- 18.27
- Type
- journal article
- Language
- en
- Open access
- green
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