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Title: Interfacial oxygen under TiO{sub 2} supported Au clusters revealed by a genetic algorithm search

We present a density functional theory study of the oxidation of 1D periodic rods supported along the [001] direction on the rutile TiO{sub 2}(110) surface. The study shows evidence for an oxidation of the interface between the supported Au and the TiO{sub 2} crystal. The added O atoms adsorb at the 5f-Ti atoms in the through under the Au rod and are stabilized by charge transfer from the nearest Au atoms. Despite an extensive search, we find no low energy barrier pathways for CO oxidation involving CO adsorbed on Au and O at the perimeter of the Au/TiO{sub 2} interface. This is in part attributed the weak adsorption of CO on cationic Au at the perimeter.
Authors:
;  [1]
  1. Interdisciplinary Nanoscience Center (iNANO) and Department of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C (Denmark)
Publication Date:
OSTI Identifier:
22251370
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 20; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; ALGORITHMS; CARBON MONOXIDE; CRYSTALS; DENSITY FUNCTIONAL METHOD; OXIDATION; OXYGEN; RUTILE; SURFACES; TITANIUM OXIDES