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Updated: Sep 30, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Promoting Proton Transfer and Stabilizing Intermediates in Catalytic Water Oxidation via Hydrophobic Outer Sphere

Tianqi Liu1, Ge Li2, Nannan Shen3

  • 1Department of Chemistry, School of Engineering Sciences in, Chemistry Biotechnology and Health, KTH Royal Institute of Technology, 10044, Stockholm, Sweden.

Chemistry (Weinheim an Der Bergstrasse, Germany)
|March 15, 2022
PubMed

Keywords:
hydrophobicityintermediatesouter sphereproton transferthird coordination spherewater oxidation

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