Department of Energy Science and Engineering
Ab initio multi-scale engineering Lab(AIMS-E Lab)
1. Journal Articles
Approaching in-depth mechanistic understanding of electrochemical hydrogen conversion from computational simulations
- Title
- Approaching in-depth mechanistic understanding of electrochemical hydrogen conversion from computational simulations
- Author(s)
- Ringe, Stefan
- Issued Date
- 2021-11
- Citation
- Chem Catalysis, v.1, no.6, pp.1160 - 1162
- Type
- Article
- ISSN
- 2667-1093
- Abstract
- In this issue, Gao and Wang present new mechanistic insights about the electrochemical hydrogen evolution and oxidation reactions on Pt(111). For this they perform micro-kinetic modeling utilizing constant potential activation barriers derived from grand-canonical density functional theory to gain insights on the origin of the Tafel slope, coverages, and rate-limiting steps.
- Publisher
- Elsevier BV
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