DOI: 10.1063/1.3170928. Water adsorption onto Y and V sites at the surface of the YVO4 photocatalyst and related electronic properties

Water adsorption onto Y and V sites at the surface of the YVO4 photocatalyst and related electronic properties

10.1063/1.3170928

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The dynamics of water molecules and the adsorption properties at the V and Y sites on the surface of the photocatalyst YVO4 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 H2O 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 H2 generation.

Bibliography

Oshikiri, M., Boero, M., Matsushita, A., & Ye, J. (2009). Water adsorption onto Y and V sites at the surface of the YVO4 photocatalyst and related electronic properties. The Journal of Chemical Physics, 131(3).

Authors 4

Mitsutake Oshikiri (first)
Mauro Boero (additional)
Akiyuki Matsushita (additional)
Jinhua Ye (additional)

References 17 Referenced 21

10.1021/ja992541y / J. Am. Chem. Soc. (1999)
10.1023/A:1019034728816 / Catal. Lett. (1998)
10.1016/S0009-2614(02)00254-3 / Chem. Phys. Lett. (2002)
10.1063/1.1507101 / J. Chem. Phys. (2002)
10.4028/www.scientific.net/MSF.423-425.825 / Mater. Sci. Forum (2003)
10.1021/jp0555100 / J. Phys. Chem. B (2006)
{'key': '2023061917043456900_c6b'}
10.1107/S0567740868002189 / Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. (1968)
10.1016/0025-5408(72)90227-9 / Mater. Res. Bull. (1979)
10.1016/S0022-2860(84)87198-7 / J. Mol. Struct. (1984)
10.1103/PhysRevLett.55.2471 / Phys. Rev. Lett. (1985)
10.1103/PhysRevA.38.3098 / Phys. Rev. A (1988)
10.1103/PhysRevB.37.785 / Phys. Rev. B (1988)
10.1103/PhysRevB.43.1993 / Phys. Rev. B (1991)
10.1007/s10832-007-9380-3 / J. Electroceram. (2009)
{'key': '2023061917043456900_c15', 'first-page': 'Z3', 'volume': '751', 'year': '2003', 'journal-title': 'Mater. Res. Soc. Symp. Proc.'} / Mater. Res. Soc. Symp. Proc. (2003)
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Dates

Type	When
Created	16 years, 1 month ago (July 15, 2009, 6:44 p.m.)
Deposited	2 years, 2 months ago (June 19, 2023, 1:04 p.m.)
Indexed	4 weeks ago (July 30, 2025, 6:53 a.m.)
Issued	16 years, 1 month ago (July 15, 2009)
Published	16 years, 1 month ago (July 15, 2009)
Published Online	16 years, 1 month ago (July 15, 2009)
Published Print	16 years, 1 month ago (July 21, 2009)

Funders 0

None

BibTeX

@article{Oshikiri_2009, title={Water adsorption onto Y and V sites at the surface of the YVO4 photocatalyst and related electronic properties}, volume={131}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3170928}, DOI={10.1063/1.3170928}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Oshikiri, Mitsutake and Boero, Mauro and Matsushita, Akiyuki and Ye, Jinhua}, year={2009}, month=jul }

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