A Promising New Photo-Catalyst InVO<sub>4</sub>for Water Molecule Decomposition in the Visible Wavelength Region

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<jats:title>Abstract</jats:title><jats:p>A promising vanadium-based photo-catalyst (InVO<jats:sub>4</jats:sub>) has been proposed recently by our group. This catalyst has been shown to be active in the visible light range, up to a wavelength of about 600 nm, and is able to promote the decomposition of water. In this paper, we focus on its electronic structure, computed via first principles calculations, in order to figure out analogies and differences with similar systems (InNbO<jats:sub>4</jats:sub>, InTaO<jats:sub>4</jats:sub>and BiVO<jats:sub>4</jats:sub>) that have already been reported to act as photo-catalysts. An attempt is made to address the problem of the wavelength dependency of the photo catalytic activity of the InMO<jats:sub>4</jats:sub>(M = V, Nb, Ta) family and how this is related to the crystal structure. Finally, by using an<jats:italic>ab initio</jats:italic>molecular dynamics approach, we inspect the relaxation/reconstruction phenomena occurring at the exposed surface of the InVO<jats:sub>4</jats:sub>catalyst induced by the absorption of a water molecule, that represents a crucial step in the catalysis reaction.</jats:p>

Journal

  • MRS Proceedings

    MRS Proceedings 730 2002-01-01

    Springer Science and Business Media LLC

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