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Updated: May 25, 2026
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
A density functional theory study of hydrogen dissociation and diffusion at the perimeter sites of Au/TiO2
Bo Yang1, Xiao-Ming Cao, Xue-Qing Gong
1State Key Laboratory of Chemical Engineering, Center for Computational Chemistry and Research Institute of Industrial Catalysis, East China University of Science & Technology, Shanghai, China.
Abstract:
Reactivity of supported gold catalysts is a hot topic in catalysis for many years. This communication reports an investigation on the dissociation of molecular hydrogen at the perimeter sites of Au/TiO(2) and the spillover of hydrogen atoms from the gold to the support using density functional theory calculations. It is found that the heterolytic dissociation is favoured in comparison with homolytic dissociation of molecular hydrogen at the perimeter sites. However, the surface oxygen of the rutile TiO(2)(110) surface at these sites can be readily passivated by the formed OH, suggesting that further dissociation of molecular hydrogen may occur at pure gold sites.
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