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Updated: Aug 12, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

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Theoretical Calculations on Metal Catalysts Toward Water-Gas Shift Reaction: a Review

Pan Yin1,2, Yusen Yang1, Hong Yan1

  • 1State Key Laboratory of Chemical Resource Engineering, Beijing Advanced Innovation Center for Soft Matter Science and Engineering, Beijing University of Chemical Technology, Beijing, 100029, P. R. China.

Chemistry (Weinheim an Der Bergstrasse, Germany)
|February 1, 2023
PubMed

Keywords:
density functional theory calculationmetal catalystsreaction kineticsreaction mechanismstructure modelwater-gas shift reaction

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