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Updated: Jun 27, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Site-resolved exploration of high-entropy alloy hydrogen evolution reaction catalysts via interpretable modelling and

Hui Yang1, Delin Yuan1, Hui Wei1

  • 1National Institute of Clean and Low Carbon Energy, Beijing 102211, P. R. China. 20112242@chnenergy.com.cn.

Physical Chemistry Chemical Physics : PCCP
|June 26, 2026
PubMed

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Heterogeneous Catalysis01:22

Heterogeneous Catalysis

Heterogeneous catalysis involves a catalyst in a different phase from the reactants. It is a process where the catalyst and the reactants are in distinct phases, typically solid and gas or liquid.Most heterogeneous catalysts are metals, metal oxides, or acids. The list includes transition metals like iron (Fe), cobalt (Co), nickel (Ni), palladium (Pd), platinum (Pt), chromium (Cr), manganese (Mn), tungsten (W), silver (Ag), and copper (Cu). These metals possess partially vacant d orbitals that...