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The Role of Reducible Oxide–Metal Cluster Charge Transfer in Catalytic Processes: New Insights on the Catalytic Mechanism of CO Oxidation on Au/TiO from ab Initio Molecular Dynamics.

To probe metal particle/reducible oxide interactions density functional theory based ab initio molecular dynamics studies were performed on a prototypical metal cluster (Au) supported on reducible oxides (rutile TiO(110)) to implicitly account for finite temperature effects and the role of excess su...

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Published in:Journal of the American Chemical Society Vol. 135; no. 29; pp. 10673 - 10684
Main Authors: Yang-Gang Wang, Yeohoon Yoon, Glezakou, Vassiliki-Alexandra, Jun Li, Rousseau, Roger
Format: Article
Published: American Chemical Society 7/24/2013
Subjects:
Metal clusters
Oxidation of carbon monoxide
Molecular dynamics
Density functional theory
Charge transfer
Catalytic activity
Gold clusters
Titanium dioxide films
Online Access:View this record in EBSCOhost