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Published in

Royal Society of Chemistry, Journal of Materials Chemistry A: materials for energy and sustainability, 20(3), p. 10720-10723, 2015

DOI: 10.1039/c5ta01416f

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Novel visible-light sensitive vanadate photocatalysts for water oxidation: implications from density functional theory calculations

Journal article published in 2015 by Peng Li ORCID, Naoto Umezawa, Hideki Abe, Jinhua Ye
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Two vanadates, Ag2Sr(VO3)4 and Sr(VO3)2, have been studied as visible-light-driven water oxidation photoctalysts with the help of density-functional theory calculations. Our computational results for density of states and partial charge densities implied that Ag2Sr(VO3)4 and Sr(VO3)2 possess desirable electronic structures for water oxidation reaction, i.e., the valence band (VB) maximum of Ag2Sr(VO3)4 consists of multiple orbitals of Ag d and O p, while Sr(VO3)2 has a broad VB associated with oxygen non-bonding states. We have experimentally demonstrated that these vanadates efficiently oxidize water to O2 under irradiation of visible light in the presence of the sacrificial agent.