The dynamics of water molecules and the adsorption properties at the V and Y sites on the surface of the photocatalyst YVO(4) have been investigated by first principles molecular dynamics. This system has shown an excellent performance in the production of both hydrogen and oxygen in the ultraviolet region. Yet, its catalytic properties, related to the electronic structure, are poorly understood. Here we show that imperfectly oxygen coordinated V sites (i.e., not fourfold oxygen coordinated vanadium but threefold oxygen coordinated vanadium) exposed on the catalyst surface play a central role in the dissociation of water molecules. By simulating the H(2)O adsorption process and by performing an analysis of the electronic structure of the unoccupied orbitals corresponding to the lowest unoccupied energy level of the system, we can infer that the dissociation of water at these imperfectly oxygen coordinated V sites can promote the proton reduction and is expected to trigger the H(2) generation.
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