Reduction of Alkenes: Catalytic Hydrogenation
Heterogeneous Catalysis
Hydrogen Bonds
Hydrogen Bonds
Catalysis
Catalysis
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Updated: Jun 20, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Rujia Hou1, Yuhong Gao1, Lei Xu1
1Interdisciplinary Materials Research Center, School of Materials Science and Engineering, Tongji University, Shanghai 201804, People's Republic of China.
We developed a new hydrogen-atom transfer (HAT) strategy for on-surface carbon-hydrogen (C-H) activation. This method uses interfacial charge transfer to control reactivity, enabling selective C-H bond breaking in surface chemistry.
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