Adsorption, Dissociation, and Spillover of Hydrogen over Au/TiO2 Catalysts: The Effects of Cluster Size and Metal–Support Interaction from DFT

• Published in: Journal of physical chemistry. C Vol. 122; no. 31; pp. 17895 - 17916
• Main Authors: Wan, Wenjia, Nie, Xiaowa, Janik, Michael J, Song, Chunshan, Guo, Xinwen
• Format: Journal Article
• Language: English
• Published: American Chemical Society 09.08.2018

The effects of cluster size and metal–support interaction on the catalytic activity of Au nanoparticles supported on anatase TiO2(101) and (001) surfaces for H2 adsorption, activation and dissociation were investigated by periodic density functional theory (DFT) calculations. On the stoichiometric T...