Catalytic Role of Metal Oxides in Gold-Based Catalysts: A First Principles Study of CO Oxidation on TiO2 Supported Au

Zhi-Pan Liu, Xue-Qing Gong, Jorge Kohanoff, Cristián Sanchez, P. Hu

Research output: Contribution to journalArticle

42 Citations (Scopus)

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) 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 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.
Original languageEnglish
Article number266102
Number of pages4
JournalPhysical Review Letters
Volume91
Issue number26
DOIs
Publication statusPublished - Dec 2003

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