Catalytic Role of Metal Oxides in Gold-Based Catalysts: A First Principles Study of CO Oxidation onTiO2Supported Au

Zhi-Pan Liu, Xue-Qing Gong, Jorge Kohanoff, Cristián Sanchez, P. Hu
2003 Physical Review Letters  
CO oxidation on TiO 2 supported Au has been studied using density functional theory calculations. Important catalytic roles of the oxide have been identified: (i) CO oxidation occurs at the interface between Au and the oxide with a very small barrier; and (ii) O 2 adsorption at the interface is the key step in the reaction. The physical origin of the oxide promotion effect has been further investigated: The oxide enhances electron transfer from the Au to the antibonding states of O 2 , giving
more » ... s of O 2 , giving rise to (i) strong ionic bonding between the adsorbed O 2 , Au, and the Ti cation; and (ii) a significant activation of O 2 towards CO oxidation.
doi:10.1103/physrevlett.91.266102 pmid:14754070 fatcat:oquih75hgrdbjnnybjed462lgy