The DOI matches its Crossref record; 13 of the 13 references it cites were found in a registry or an index.
Facet Dependence of CO2 Reduction Paths on Cu Electrodes
Abstract
Experimental results have shown that CO 2 electroreduction is sensitive to the surface morphology of Cu electrodes. We used density functional theory (DFT) to evaluate the thermodynamics and kinetics of CO 2 reduction pathways on Cu(100) and Cu(111) with the aim of understanding the experimentally reported differences in CO 2 reduction products. Results suggest that the hydrogenation of CO* to hydroxymethylidyne (COH*) or formyl (CHO*) is a key selective step. Cu(111) favors COH* formation, through which methane and ethylene are produced via a common CH 2 species under high overpotential (<−0.8 V vs RHE). On Cu(100), formation of CHO* is preferred and ethylene formation goes through C–C coupling of two CHO* species followed by a series of reduction steps of the C 2 intermediates, under relatively lower overpotential (−0.4 to −0.6 V vs RHE). Further reduction of these C 2 intermediates, however, require larger potentials (∼−1.0 V vs RHE) and conflicts with the experimentally observed low potential pathway to C 2 products on Cu(100). Calculations show that the presence of (111) step sites on the flat (100) terrace can reduce the overpotential for C 2 production on the Cu electrode, which may be present on Cu(100) due to reconstruction. On Cu(100), a change in CO* coverage from low to high with increasing negative applied potential can trigger a switch from ethylene/ethanol to methane/ethylene as the reduction products by affecting the relative stability of CHO* and COH*.
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Density Functional Theory for Electrocatalysis
Liao, X., Lu, R., Xia, L., Liu, Q., Wang, H., Zhao, K., Wang, Z., & Zhao, Y. (2022) · ENERGY & ENVIRONMENTAL MATERIALS · doi:10.1002/eem2.12204 · Cited by 420
Metadata
- Authors
- Luo, W., Nie, X., Janik, M. J., & Asthagiri, A.
- Venue
- ACS Catalysis
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-12-08
- Volume
- 6
- Issue
- 1
- Pages
- 219-229
- ISSN
- 2155-5435 (ISSN-L)
- OpenAlex
- W2336491454
- Cited by
- 582
- References
- 13
- FWCI
- 7.62
- Type
- journal article
- Language
- en
- Open access
- closed
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