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Adsorption of water molecules on the surface of photo-catalyst: a first principles theoretical comparison between InVO4 and rutile TiO2

Published online by Cambridge University Press:  11 February 2011

M. Oshikiri ,
M. Boero  and
J. Ye
M. Oshikiri
Affiliation:
Nanomaterials Laboratory, National Institute for Materials Science, 3–13 Sakura, Tsukuba, Ibaraki 305–0003, Japan
M. Boero
Affiliation:
Institute of Physics, University of Tsukuba, 1–1–1 Tennodai, Tsukuba, Ibaraki 305–8571, Japan
J. Ye
Affiliation:
Materials Engineering Laboratory, National Institute for Materials Science, 1–2–1 Sengen, Tsukuba, Ibaraki 305–0047, Japan
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Abstract

The adsorption process of water molecules on the surface of InVO4 has been investigated via first principles molecular dynamics simulations and compared with that of the well-known rutile TiO2. We have found that the surface of InVO4 shows a remarked chemical reactivity whenever comes in contact with water and H2O molecules are often adsorbed dissociatively on its surface. The reaction proceeds spontaneously in a way similar to the case of TiO2 and does not require the overcoming of an activation energy barrier. The peculiar atomic connectivity of the InVO4 bulk crystal structure and the changes at the catalyst surface induced by the water adsorption are discussed and compared with the TiO2 system.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 751: Symposium Z – Structure-Property Relationships of Oxide Surfaces and Interfaces II , 2002 , Z3.55
Copyright
Copyright © Materials Research Society 2003

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