Water molecule adsorption properties on BiVO4 surface

M. Oshikiri; M. Boero; A. Matsushita; J. Ye

doi:10.1117/12.680178

31 August 2006 Water molecule adsorption properties on BiVO₄ surface

M. Oshikiri, M. Boero, A. Matsushita, J. Ye

Proceedings Volume 6340, Solar Hydrogen and Nanotechnology; 634007 (2006) https://doi.org/10.1117/12.680178
Event: SPIE Optics + Photonics, 2006, San Diego, California, United States

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.

Citation Download Citation

M. Oshikiri, M. Boero, A. Matsushita, and J. Ye "Water molecule adsorption properties on BiVO₄ surface", Proc. SPIE 6340, Solar Hydrogen and Nanotechnology, 634007 (31 August 2006); https://doi.org/10.1117/12.680178

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