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Updated: Jan 7, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Decoupling the Effects of Ruthenium Sites and Oxygen Vacancies on the Mechanism Regulation of Acidic Water Oxidation

Tiantian Yao1, Qiang Fu1,2,3,4, Kaixi Wang2

  • 1School of Physics, Harbin Institute of Technology, Harbin 150001, China.

ACS Nano
|January 5, 2026
PubMed

Keywords:
acidic water oxidationcobalt spinel oxideslattice oxygen activationmechanism regulationoxygen vacancies

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