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Updated: Sep 11, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Lattice O-O ligands in Fe-incorporated hydroxides enhance water oxidation electrocatalysis

Guoshuai Shi1, Jili Li1, Tingyu Lu1

  • 1Department of Chemistry, State Key Laboratory of Porous Materials for Separation and Conversion, Collaborative Innovation Center of Chemistry for Energy Materials (iChEM) and Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Fudan University, Shanghai, China.

Nature Chemistry
|August 18, 2025
PubMed

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