Titanium-promoted Au-Ti bimetallic nanoparticle catalysts for CO oxidation: A theoretical approach

Abstract

To solve the problems of deactivation of Au nanoparticle (NP) catalysts, we studied the catalytic activity of 10-atom Au-Ti bimetallic NPs on TiO2 (1 10) supports for CO oxidation by means of density function theory (DFT) calculation with DFT + U method. The calculations showed that Au-Ti NPs were more strongly adsorbed on TiO2 than Au monometallic NPs. The adsorption energy of O-2 was higher on Au-Ti NPs than on Au NPs, leading to low CO poisoning. The reaction barrier for CO oxidation reaction at interfacial site was lower in the Au-Ti NP system. These results suggest that Au-Ti NPs are a promising catalyst for CO oxidation.