Molecular Dynamics Simulation of Au-TiO2 Catalysts: Deposition of Gold Nanoclusters on Rutile (110) Surface

Abstract

In this work, molecular dynamics simulation was used to investigate the deposition process of a gold nanocluster on rutile TiO2(110) surface. The effects of surface defects (i.e., point, step, and groove) were examined in terms of interaction energy, morphology and structure. It was found that the gold nanocluster can be strongly attracted to rutile TiO2(110) surface. Moreover, a higher degree of defect results in a stronger attractive interaction between gold nanocluster and TiO2(110) surface. The simulated results also indicated that the stability of gold nanoclusters can be effectively controlled by adding citrate ions, which could lead to a high catalytic activity of gold/metal oxide catalysts.