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Updated: Aug 26, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Volcano-type relationship between oxidation states and catalytic activity of single-atom catalysts towards hydrogen

Dong Cao1, Haoxiang Xu1, Hongliang Li2

  • 1State Key Laboratory of Organic-Inorganic Composites and Beijing Advanced Innovation Center for Soft Matter Science and Engineering, Beijing University of Chemical Technology, Beijing, 100029, PR China.

Nature Communications
|October 4, 2022
PubMed

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