Titanium-promoted Au–Ti bimetallic nanoparticle catalysts for CO oxidation: A theoretical approach
•We prepared Au–Ti bimetallic NPs supported on TiO2.•Au–Ti NPs have high stability on TiO2.•The adsorption energies of O2 and CO in Au–Ti NPs reduce CO poisoning.•The reaction barrier of CO oxidation is lower in Au–Ti NPs.
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 1 0) 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 O2 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.
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Journal: Catalysis Today - Volume 265, 1 May 2016, Pages 14–18