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Updated: Sep 3, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Tailoring Bond Microenvironments and Reaction Pathways of Single-Atom Catalysts for Efficient Water Electrolysis

Weiqiong Zheng1, Ran Zhu1, Huijuan Wu1

  • 1College of Polymer Science and Engineering, State Key Laboratory of Polymer Materials Engineering, Sichuan University, Chengdu, 610065, China.

Angewandte Chemie (International Ed. in English)
|July 25, 2022
PubMed

Keywords:
ElectrocatalysisHydrogen Evolution ReactionOxygen Evolution ReactionSingle-Atom SitesWater Splitting

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