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The nature of electron lone pairs in BiVO4

2011; American Institute of Physics; Volume: 98; Issue: 21 Linguagem: Inglês

10.1063/1.3593012

1520-8842

David J. Payne, Matthew D. Robinson, R.G. Egdell, Aron Walsh, J. F. McNulty, Kevin E. Smith, Louis F. J. Piper,

Catalytic Processes in Materials Science

The electronic structure of BiVO4 has been studied by x-ray photoelectron, x-ray absorption, and x-ray emission spectroscopies, in comparison with density functional theory calculations. Our results confirm both the direct band gap of 2.48 eV and that the Bi 6s electrons hybridize with O 2p to form antibonding “lone pair” states at the top of the valence band. The results highlight the suitability of combining s2 and d0 cations to produce photoactive ternary oxides.