The DOI matches its Crossref record; 22 of the 22 references it cites were found in a registry or an index.
Potential Dependence of Electrochemical Barriers from ab Initio Calculations
Abstract
We present a simple and computationally efficient method to determine the potential dependence of the activation energies for proton-electron transfer from a single ab initio barrier calculation. We show that the potential dependence of the activation energy is given by the partial charge transferred at the transition state. The method is evaluated against the potential dependence determined explicitly through multiple calculations at varying potential. We show that the transfer coefficient is given by the charge transferred from the initial to transition state, which has significant implications for electrochemical kinetics.
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Cites
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Cited by
Combining theory and experiment in electrocatalysis: Insights into materials design
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Self-citationProgress 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
Self-citationZheng, Y., Jiao, Y., Vasileff, A., & Qiao, S. (2018) · Angewandte Chemie International Edition · doi:10.1002/anie.201710556 · Cited by 1,489
Electrocatalysis for CO 2 conversion: from fundamentals to value-added products
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Metadata
- Authors
- Chan, K., & Nørskov, J. K.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2016-04-21
- Volume
- 7
- Issue
- 9
- Pages
- 1686-1690
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2336141886
- Cited by
- 319
- References
- 22
- FWCI
- 4.56
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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