Interfacial oxygen under TiO<sub>2</sub> supported Au clusters revealed by a genetic algorithm search

Lasse Baarvig Vilhelmsen; B. Hammer

doi:10.1063/1.4829640

Interfacial oxygen under TiO<sub>2</sub> supported Au clusters revealed by a genetic algorithm search

Authors:

Vilhelmsen, Lasse Baarvig ;
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Interdisciplinary Nanoscience Center, Faculty of Science, Aarhus University, Aarhus University
Hammer, B.
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Department of Physics and Astronomy, Science and Technology, Aarhus University

DOI:

10.1063/1.4829640

Abstract:

We present a density functional theory study of the oxidation of 1D periodic rods supported along the [001] direction on the rutile TiO2(110) surface. The study shows evidence for an oxidation of the interface between the supported Au and the TiO2 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/TiO2 interface. This is in part attributed the weak adsorption of CO on cationic Au at the perimeter.

Type:

Journal article

Language:

English

Published in:

Journal of Chemical Physics, 2013, Vol 139, Issue 20

Main Research Area:

Science/technology

Publication Status:

Published

Review type:

Peer Review

Submission year:

2013

Scientific Level:

Scientific

ID:

255905664

Interfacial oxygen under TiO<sub>2</sub> supported Au clusters revealed by a genetic algorithm search

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