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Updated: Jul 20, 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

Coverage dependence and hydroperoxyl-mediated pathway of catalytic water formation on Pt (111) surface

Liang Qi1, Jianguo Yu, Ju Li

  • 1Department of Materials Science and Engineering, Ohio State University, Columbus, Ohio 43210, USA.

The Journal of Chemical Physics
|September 1, 2006
PubMed

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