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Updated: Sep 8, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Strain-Driven Bimetallic-Interface Orbital Hybridization for Hydrogen Evolution Reaction

Rui Xu1,2, Jun Ren3, Xinyue Shen4

  • 1School of Chemistry and Chemical Engineering, Nantong University, Nantong 226019, P. R. China.

ACS Omega
|June 13, 2022
PubMed
Summary

Surface strain in single-atom catalysts (SACs) enhances catalytic activity by tuning electronic interactions. Applying strain to bimetallic SACs improves interfacial charge transfer and orbital coupling for better performance.

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