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Updated: Aug 22, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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

Published on: April 12, 2019

Dual Modulation of Interfacial Water Structure and Metal-Support Interaction via Single-Atom Sites for Industrial

Guanghui Xu1,2, Mingzi Sun3, Xiaolong Jia1,2

  • 1Hydrogen Energy Industry Institute of Jilin Province, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, China.

Advanced Materials (Deerfield Beach, Fla.)
|August 21, 2026
PubMed
Abstract

Keywords:
hydrogen evolutioninterfacial water structuremetal‐support interactionsingle‐atom site

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