Surface Charge Effects for the Hydrogen Evolution Reaction on Pt(111) Using a Modified Grand-Canonical Potential

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Updated: Jun 27, 2025

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

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Shaoyu Kong1, Min Ouyang1, Yi An1

  • 1Guangzhou Key Laboratory of Vacuum Coating Technologies and New Energy Materials, Guangdong Provincial Engineering Technology Research Center of Vacuum Coating Technologies and New Energy Materials, Department of Physics, College of Physics & Optoelectronic Engineering, Jinan University, Guangzhou 510632, China.

Molecules (Basel, Switzerland)
|April 27, 2024
PubMed

Keywords:
Pt(111)charge effecthydrogen adsorption energyhydrogen evolution reactionmodified grand-canonical potential kinetics method

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