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Electronic Structure Properties of the Photo-Catalysts YVO4 and InVO4 Slab Systems with Water Molecules Adsorbed on the Surfaces

Published online by Cambridge University Press:  31 January 2011

Mitsutake Oshikiri ,
Mauro Boero ,
Akiyuki Matsushita  and
Jinhua Ye
Mitsutake Oshikiri
Affiliation:
[email protected], National Institute for Materials Science, 3-13 Sakura, Tsukuba, 305-0003, Japan
Mauro Boero
Affiliation:
Institut de Physique et Chimie des Materiaux, UMR 7504 CNRS-Universite Louis Pasteur 23 rue du Loess, BP 43, F-67034 Strasbourg Cedex 2, France
Akiyuki Matsushita
Affiliation:
Institut de Physique et Chimie des Materiaux, UMR 7504 CNRS-Universite Louis Pasteur 23 rue du Loess, BP 43, F-67034 Strasbourg Cedex 2, France
Jinhua Ye
Affiliation:
National Institute for Materials Science, Tsukuba, Ibaraki, Japan
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Abstract

Electronic structure properties of a photo-catalyst slab system based on a material YVO4 or InVO4 which is sandwiched by water molecular layers have been investigated by first-principles calculation. As a result, we found the tendency that the band gap of the InVO4 slab system sandwiched by water molecular layers was smaller than that of YVO4 system while the band gap values of the bulk crystals of YVO4 and InVO4 are almost same. This result may provide us a good clue to understand the reason why the InVO4 system can indicate a visible light response in photo-catalysis and the YVO4 system can not.

Keywords

adsorptionwatersurface chemistry
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1171: Symposium S – Materials in Photocatalysis and Photoelectrochemistry for Environmental Applications and H2 Generation , 2009 , 1171-S10-03
Copyright
Copyright © Materials Research Society 2009

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References

1 Ye, J. Zou, Z. Oshikiri, M. Shishido, T. Materials Science Forum, 423-4, 825 (2003).Google Scholar
2 Ye, J. Zou, Z. Oshikiri, M. Matsushita, A. Shimoda, M. Imai, M. and Shishido, T. Chem. Phys. Lett. 356, 221. (2002)Google Scholar
3 Oshikiri, M. Boero, M. Ye, J. Zou, Z. Kido, G. J. Chem. Phys., 117, 7313 (2002).Google Scholar
4 Baglio, J. A. and Gashurov, G., Acta Cryst., B24, 292 (1968).Google Scholar
5 Touboul, P. M. and Toledano, P. Acta Cryst., B36, 240 (1980).Google Scholar
6 Car, R. and Parrinello, M. Phys. Rev. Lett., 55, 2471 (1985); CPMD, Copyright IBM Corp. 1990-2001, Copyright MPI für FKF, Stuttgart, 1997-2004.Google Scholar
7 Becke, A. D. Phys. Rev. A, 38, 3098 (1988).Google Scholar
8 Lee, C. Yang, W. and Parr, R. G. Phys. Rev. B, 37, 785 (1988).Google Scholar
9 Troullier, N. and Martins, J. L. Phys. Rev. B, 43, 1993 (1991).Google Scholar