Au Atom Diffusions on Reduced and Cl-Adsorbed Rutile TiO₂(110) Surfaces: A DFT + <i>U</i> Study

Abstract

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.

Functionalisation of alkali-resistant nanoporous glass via Au nanoparticle decoration using alkaline impregnation: catalytic activity for CO removal

“…The mechanism whereby gold precursors decompose to form ne particles has been investigated both experimentally and computationally. 34,37,[39][40][41][42] Although the mechanism has not been fully elucidated, Au nanoparticles can be obtained by calcining [Au(OH) 4 ] − at 300-400 °C. 27,28,37 The AIM method involves impregnation with a basic solution containing Na[Au(OH) 4 ], which may alter the pore properties of acidic materials such as nanoporous glass.…”