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Updated: Jun 10, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Visualization of the Distance-Dependent Synergistic Interaction in Heterogeneous Dual-Site Catalysis

Shuaiwei Jiang1, Jiawei Xue1, Tong Liu1,2

  • 1School of Nuclear Science and Technology, Key Laboratory of Precision and Intelligent Chemistry, Hefei National Research Center for Physical Sciences at the Microscale, National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, P.R. China.

Journal of the American Chemical Society
|October 11, 2024
PubMed
Summary

Optimizing interfacial hydroxyl (OH) distance in dual-site catalysts enhances synergistic catalysis. Precise spacing is key for efficient reactant deprotonation and high catalytic activity, as shown in formic acid oxidation.

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