title: Catalytic role of metal oxides in gold-based catalysts: a first principles study of CO oxidation on TiO2 supported Au.
abstract: CO oxidation on TiO2 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) O2 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 O2, giving rise to (i) strong ionic bonding between the adsorbed O2, Au, and the Ti cation; and (ii) a significant activation of O2 towards CO oxidation.
authors.affiliation: School of Chemistry, The Queen's University of Belfast, Belfast BT9 5AG, United Kingdom.
authors.forename: Zhi-Pan
authors.initials: ZP
authors.lastname: Liu
authors.forename: Xue-Qing
authors.initials: XQ
authors.lastname: Gong
authors.forename: Jorge
authors.initials: J
authors.lastname: Kohanoff
authors.forename: Cristián
authors.initials: C
authors.lastname: Sanchez
authors.forename: P
authors.initials: P
authors.lastname: Hu