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Updated: May 25, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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First-Principles Kinetic Monte Carlo Simulations for Single-Cluster Catalysis: Study of CO2 and CH4 Conversion on

Hector Prats1,2, Michail Stamatakis3

  • 1Department of Chemistry, Physical & Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, U.K.

ACS Catalysis
|February 27, 2025
PubMed

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