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Updated: Nov 18, 2025

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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Electrostatic Interactions Accelerating Water Oxidation Catalysis via Intercatalyst O-O Coupling.

Jiajia Yi1, Shaoqi Zhan2, Lin Chen3

  • 1Key Laboratory of Synthetic and Natural Functional Molecule of Ministry of Education, College of Chemistry & Materials Science, Northwest University, 710069 Xi'an, China.

Journal of the American Chemical Society
|February 4, 2021
PubMed
Summary

Researchers developed two novel strategies for intercatalyst coupling using electrostatic interactions. These methods significantly enhance water-oxidation catalysis by forming prereactive dimers, offering a new approach for small molecule activation and synthesis.

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