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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
Laihao Liu1, Tiankai Chen1, Zhongxin Chen1
1School of Science and Engineering, The Chinese University of Hong Kong, Shenzhen, Guangdong, 518172, China.
Single atoms in catalysts can dynamically aggregate into clusters, impacting performance. Understanding these dynamic changes is key to optimizing catalytic reactions.
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