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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Yubin Liu1, Yuqiong Li1, Qi Yu2

  • 1School of Chemical & Environment Sciences, Shaanxi Key Laboratory of Catalysis, Institute of Theoretical and Computational Chemistry, Shaanxi University of Technology, Hanzhong, 723000, China.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|December 26, 2023
PubMed

Keywords:
SACscatalytic conversionhydrogen sulfideselective oxidationtheoretical perspective

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