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Updated: Oct 13, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Reaction Mechanism and Strategy for Optimizing the Hydrogen Evolution Reaction on Single-Layer 1T' WSe2 and WTe2

Jie Song1,2, Soonho Kwon1, Md Delowar Hossain1

  • 1Materials and Process Simulation Center and Joint Center for Artificial Photosynthesis, California Institute of Technology, Pasadena, California 91125, United States.

ACS Applied Materials & Interfaces
|November 15, 2021
PubMed

Keywords:
1T′ structureWSe2WTe2density functional theorygrand canonical potential kineticshydrogen evolution reactionreaction mechanismstransition-metal dichalcogenides

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