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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
1Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University, Collaborative Innovation Center of Chemical Science and Engineering, Tianjin 300072, China. jlgong@tju.edu.cn.
Surface and interfacial catalysis is crucial for chemical industries. Recent advances enhance understanding of catalytic mechanisms across various materials under different conditions.
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