Related Experiment Video

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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Published on: April 12, 2019

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

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
Summary

Surface charges significantly impact catalyst performance in electrochemical reactions. This study introduces a modified grand-canonical potential kinetics (GCP-K) method to accurately analyze these effects on reaction thermodynamics and kinetics.

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

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