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Mechanistic Understanding of CO2 Reduction Reaction (CO2RR) Toward Multicarbon Products by Heterogeneous Copper-Based Catalysts
Abstract
In the recent years, significant progress has been made toward designing active and selective catalysts for electrochemical CO 2 reduction, with particular interest focused on the two major C2 products—ethylene and ethanol. Numerous efforts have been made to enhance the understanding of the heterogeneous copper-based CO 2 reduction mechanisms by computational studies. Here we provide a critical assessment of various proposed scenarios of the initial and post C–C coupling steps that result in either ethylene or ethanol. In silico rationalization of the parameters controlling the product selectivity, such as the catalyst structure and composition (Cu facets, the presence of defective sites and/or subsurface oxygen atoms, or the interplay with a second metal) and the reaction conditions (pH, applied potential, and electrolyte), is provided. A comprehensive scheme combining the proposed pathways is derived, and the issues that are still under debate and require further investigations are highlighted.
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Metadata
- Authors
- Todorova, T. K., Schreiber, M. W., & Fontecave, M.
- Venue
- ACS Catalysis
- Publisher
- American Chemical Society (ACS)
- Published
- 2019-12-30
- Volume
- 10
- Issue
- 3
- Pages
- 1754-1768
- ISSN
- 2155-5435 (ISSN-L)
- OpenAlex
- W2998357754
- Cited by
- 591
- References
- 126
- FWCI
- 9.43
- Type
- journal article
- Language
- en
- Open access
- closed
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Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.