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Proceedings Paper

Water molecule adsorption properties on BiVO4 surface
Author(s): M. Oshikiri; M. Boero; A. Matsushita; J. Ye
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Paper Abstract

The behavior of water molecules on the (100) surface of BiVO4 has been investigated using first-principles molecular dynamics in view of the crucial role in photo catalytic activities under visible light irradiation. The simulations show that H2O molecules are adsorbed in a non-dissociated molecular form on the fivefold coordinated Bi site. The adsorption energy was estimated to be ~0.58 eV/molecule onto the Bi-exposing surface at 300 K. The band gap of the system shrinks slightly (by ~0.2 eV) upon water adsorption.

Paper Details

Date Published: 31 August 2006
PDF: 10 pages
Proc. SPIE 6340, Solar Hydrogen and Nanotechnology, 634007 (31 August 2006); doi: 10.1117/12.680178
Show Author Affiliations
M. Oshikiri, National Institute for Materials Science (Japan)
M. Boero, Univ. of Tsukuba (Japan)
A. Matsushita, National Institute for Materials Science (Japan)
J. Ye, National Institute for Materials Science (Japan)


Published in SPIE Proceedings Vol. 6340:
Solar Hydrogen and Nanotechnology
Lionel Vayssieres, Editor(s)

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