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Updated: Jan 12, 2026

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

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Distinctive Coordination Configuration and Interfacial Water Balance Induced by Anti-Kirkendall Effect Attain

Yan Wang1, Wanying Zhang1, Huiying Meng1

  • 1School of Environmental & Chemical Engineering, Shanghai University, Shanghai, 200444, China.

Angewandte Chemie (International Ed. in English)
|October 31, 2025
PubMed

Keywords:
Anti‐Kirkendall effectC1 pathwayElectronic interactionEthanol oxidation reactionInterfacial water

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