2018 Volume 16 Pages 267-273
In this study, the effect of Cl-adsorption on the reduced rutile TiO2(110) surface during Au atom diffusion on the surface is investigated using density-functional theory-based calculations. This is done in order to investigate the reason for which the co-existence of Cl during Au/TiO2 catalyst preparation enhances the Au cluster aggregation. The calculation results show that the diffusion barrier along the [110] direction is decreased by the Cl adsorption. Hence, the diffusion rate increases when the surface adsorbs Cl. The enhancement of the Au atom diffusion by Cl is one reason for which Cl-elimination is necessary for preparing Au/TiO2 catalysts with high catalytic activity. [DOI: 10.1380/ejssnt.2018.267]
