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...

Descripción completa

Detalles Bibliográficos

Publicado en:	Journal of the American Chemical Society Vol. 135; no. 29; pp. 10673 - 10684
Autores principales:	Yang-Gang Wang, Yeohoon Yoon, Glezakou, Vassiliki-Alexandra, Jun Li, Rousseau, Roger
Formato:	Artículo
Publicado:	American Chemical Society 7/24/2013
Materias:	Metal clusters Oxidation of carbon monoxide Molecular dynamics Density functional theory Charge transfer Catalytic activity Gold clusters Titanium dioxide films
Acceso en línea:	Ver este registro en EBSCOhost