Water adsorption onto Y and V sites at the surface of the YVO{sub 4} photocatalyst and related electronic properties

Journal Article · Tue Jul 21 00:00:00 EDT 2009 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3170928· OSTI ID:21559741

Oshikiri, Mitsutake; Matsushita, Akiyuki; Ye, Jinhua ^[1]; Boero, Mauro ^[2]

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1. Photocatalytic Materials Center, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan)
2. Center for Computational Sciences, University of Tsukuba, Tennodai 1-1-1, Tsukuba, Ibaraki 305-8577 (Japan) and CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan)

The dynamics of water molecules and the adsorption properties at the V and Y sites on the surface of the photocatalyst YVO{sub 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{sub 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{sub 2} generation.

• OSTI ID: 21559741
• Journal Information: Journal of Chemical Physics, Vol. 131, Issue 3; Other Information: DOI: 10.1063/1.3170928; (c) 2009 American Institute of Physics; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
36 MATERIALS SCIENCE
ADSORPTION
CATALYSTS
DISSOCIATION
ELECTRONIC STRUCTURE
ENERGY LEVELS
HYDROGEN
MOLECULAR DYNAMICS METHOD
MOLECULES
OXYGEN
PHOTOCHEMISTRY
REDUCTION
SURFACES
VANADATES
VANADIUM
WATER
YTTRIUM COMPOUNDS
CALCULATION METHODS
CHEMICAL REACTIONS
CHEMISTRY
ELEMENTS
HYDROGEN COMPOUNDS
METALS
NONMETALS
OXYGEN COMPOUNDS
SORPTION
TRANSITION ELEMENT COMPOUNDS
TRANSITION ELEMENTS
VANADIUM COMPOUNDS