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Catalytic Role of Metal Oxides in Gold-Based Catalysts: A First Principles Study <?format ?>of CO Oxidation on T i O 2 Supported Au

Catalytic Role of Metal Oxides in Gold-Based Catalysts: A First Principles Study of CO... CO oxidation on T i O 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 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review Letters American Physical Society (APS)

Catalytic Role of Metal Oxides in Gold-Based Catalysts: A First Principles Study <?format ?>of CO Oxidation on T i O 2 Supported Au

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References (23)

Publisher
American Physical Society (APS)
Copyright
Copyright © 2003 The American Physical Society
ISSN
1079-7114
DOI
10.1103/PhysRevLett.91.266102
pmid
14754070
Publisher site
See Article on Publisher Site

Abstract

CO oxidation on T i O 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 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.

Journal

Physical Review LettersAmerican Physical Society (APS)

Published: Dec 31, 2003

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