The DOI matches its Crossref record; 10 of the 10 references it cites were found in a registry or an index.
Mechanistic insights into electrochemical reduction of CO 2 over Ag using density functional theory and transport models
Open accessAbstract
Significance: Chemical storage of solar energy can be achieved by electrochemical reduction of CO 2 to CO and H 2 , and subsequent conversion of this mixture to fuels. Identifying optimal conditions for electrochemical cell operation requires knowledge of the CO 2 reduction mechanism and the influence of all factors controlling cell performance. We report a multiscale model for predicting the current densities for H 2 and CO formation from first principles. Our approach brings together a quantum-chemical analysis of the reaction pathway, a microkinetic model of the reaction dynamics, and a continuum model for mass transport of all species through the electrolyte. This model is essential for identifying a physically correct representation of product current densities dependence on the cell voltage and CO 2 partial pressure.
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Cites
Opportunities and challenges for a sustainable energy future
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Ionic Liquid–Mediated Selective Conversion of CO 2 to CO at Low Overpotentials
Rosen, B. A., Salehi-Khojin, A., Thorson, M. R., Zhu, W., Whipple, D. T., Kenis, P. J. A., & Masel, R. I. (2011) · Science · doi:10.1126/science.1209786 · Cited by 1,558
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Electric Field Effects in Electrochemical CO 2 Reduction
Chen, L. D., Urushihara, M., Chan, K., & Nørskov, J. K. (2016) · ACS Catalysis · doi:10.1021/acscatal.6b02299 · Cited by 702
Goodpaster, J. D., Bell, A. T., & Head-Gordon, M. (2016) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6b00358 · Cited by 702
Self-citationVerma, S., Lu, X., Ma, S., Masel, R. I., & Kenis, P. J. A. (2016) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp05665a · Cited by 497
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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
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
Understanding cation effects in electrochemical CO2 reduction
Ringe, S., Clark, E. L., Resasco, J., Walton, A., Seger, B., Bell, A. T., & Chan, K. (2019) · Energy & Environmental Science · doi:10.1039/c9ee01341e · Cited by 848
Self-citationTheoretical Insights into Heterogeneous (Photo)electrochemical CO2Reduction
Xu, S., & Carter, E. A. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00481 · Cited by 652
Photoelectrochemical Conversion of Carbon Dioxide (CO2) into Fuels and Value-Added Products
Kumaravel, V., Bartlett, J., & Pillai, S. C. (2020) · ACS Energy Letters · doi:10.1021/acsenergylett.9b02585 · Cited by 628
Metadata
- Authors
- Singh, M. R., Goodpaster, J. D., Weber, A. Z., Head-Gordon, M., & Bell, A. T.
- Venue
- Proceedings of the National Academy of Sciences
- Published
- 2017-10-02
- Volume
- 114
- Issue
- 42
- Pages
- E8812-E8821
- ISSN
- 0027-8424 (ISSN-L)
- 1091-6490
- OpenAlex
- W2762738613
- Cited by
- 295
- References
- 10
- FWCI
- 7.83
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Singh, M. R., Goodpaster, J. D., Weber, A. Z., Head-Gordon, M., & Bell, A. T. (2017). Mechanistic insights into electrochemical reduction of CO 2 over Ag using density functional theory and transport models. Proceedings of the National Academy of Sciences. https://doi.org/10.1073/pnas.1713164114
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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.
