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Updated: Sep 16, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
On the origin of the large hydrophobic solvation driving forces at metal- and oxide-water interfaces
Mohammed Bin Jassar1, Simone Pezzotti1
1Laboratoire CPCV, Département de Chimie, École normale supérieure, PSL University, Sorbonne Université, CNRS Paris 75005 France mohammed.bin-jassar@ens.psl.eu simone.pezzotti@ens.psl.eu.
Abstract:
Recent studies discovered the existence of large hydrophobic solvation driving forces at macroscopically hydrophilic metal/and oxide/aqueous interfaces, which dictate several physical and chemical processes. They arise from the coexistence of local hydrophobic and hydrophilic behaviors. Rationally tuning these newly discovered driving forces by small adjustments of surface (or electrolyte) properties will open exciting perspectives in heterogeneous catalysis, geochemistry, nanofluidics, and electrochemistry. Here, we provide a molecular understanding of the origin of these driving forces, including how they are tuned by surface properties and why they can manifest at very diverse interfaces, from metals to oxides, from conductors to insulators. Our work builds a foundation to control these driving forces for improving existing technologies.
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