Approaching in-depth mechanistic understanding of electrochemical hydrogen conversion from computational simulations
2021
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.
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