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Updated: Jun 7, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Understanding the interfacial water structure in electrocatalysis
Guoshuai Shi1, Tingyu Lu1, Liming Zhang1
1Department of Chemistry, iChEM (Collaborative Innovation Center of Chemistry for Energy Materials), Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Fudan University, China.
Abstract:
The structure of interfacial water molecules plays a crucial role in modulating the electrochemical surface kinetics. This article provides an in-depth understanding of the water molecule structure inside the double layer and its main influencing factors at the molecular scale.
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