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Atomic and Electronic Structures of Au/TiO2 Catalyst – First-Principle Calculations –

Published online by Cambridge University Press:  11 February 2011

Kazuyuki Okazaki ,
Yoshitada Morikawa ,
Shingo Tanaka ,
Satoshi Ichikawa ,
Koji Tanaka  and
Masanori Kohyama
Kazuyuki Okazaki
Affiliation:
Interface Science Research Group, Special Division for Green Life Technology, AIST Kansai, National Institute of Advanced Industrial Science and Technology, 1–8–31 Midorigaoka, Ikeda 563–8577, Japan.
Yoshitada Morikawa
Affiliation:
Quantum Modeling Research Group, Research Institute for Computational Science, AIST, Tsukuba, National Institute of Advanced Industrial Science and Technology, AIST Tsukuba Central 2, 1–1–1 Umezono, Tsukuba 305–8567, Japan.
Shingo Tanaka
Affiliation:
Interface Science Research Group, Special Division for Green Life Technology, AIST Kansai, National Institute of Advanced Industrial Science and Technology, 1–8–31 Midorigaoka, Ikeda 563–8577, Japan. Quantum Modeling Research Group, Research Institute for Computational Science, AIST, Tsukuba, National Institute of Advanced Industrial Science and Technology, AIST Tsukuba Central 2, 1–1–1 Umezono, Tsukuba 305–8567, Japan.
Satoshi Ichikawa
Affiliation:
Interface Science Research Group, Special Division for Green Life Technology, AIST Kansai, National Institute of Advanced Industrial Science and Technology, 1–8–31 Midorigaoka, Ikeda 563–8577, Japan.
Koji Tanaka
Affiliation:
Interface Science Research Group, Special Division for Green Life Technology, AIST Kansai, National Institute of Advanced Industrial Science and Technology, 1–8–31 Midorigaoka, Ikeda 563–8577, Japan.
Masanori Kohyama
Affiliation:
Interface Science Research Group, Special Division for Green Life Technology, AIST Kansai, National Institute of Advanced Industrial Science and Technology, 1–8–31 Midorigaoka, Ikeda 563–8577, Japan. Quantum Modeling Research Group, Research Institute for Computational Science, AIST, Tsukuba, National Institute of Advanced Industrial Science and Technology, AIST Tsukuba Central 2, 1–1–1 Umezono, Tsukuba 305–8567, Japan.
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Abstract

The atomic and electronic structures of Au/TiO2(110) systems have been theoretically investigated based on the density functional theory. We have examined Au adsorption on the stoichiometric TiO2(110) surface and on the Ti-rich surface formed by the removal of bridging-oxygen atoms (VOB surface) and the O-rich surface formed by the removal of 6-fold titanium and bridging-oxygen atoms (VTi6OB surface). For the stoichiometric surface, the stable site for the Au adatom is the hollow site of one bridging-oxygen and two in-plane oxygen atoms or the on-top site above 5-fold titanium atom. For the Ti-rich VOB surface, the bridging site of 6-fold titanium atoms along [001] direction is the most stable. In addition, the vacant site of 6-fold titanium atom is the most stable for the O-rich VTi6OB surface. The adhesive energies between the Au adlayer and the TiO2 surface are larger for the non-stoichiometric surfaces than that for the stoichiometric surface. The charge transfer between the Au adatom and the substrate is small for stoichiometric surface. For the Ti-rich VOB surface, the electron transfer occurs from the 6-fold Ti to the Au, while from the Au to the in-plane oxygen for the O-rich VTi6OB surface. It can be said that the TiO2 surface conditions such as defects or non-stoichiometry strongly affect the adsorption energy and electron structure of the Au adsorbed system. This point should be closely related the catalytic property of the Au/TiO2 system.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 738: Symposium G – Spatially Resolved Characterization of Local Phenomena in Materials and Nanostructures , 2002 , G13.7
Copyright
Copyright © Materials Research Society 2003

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