Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study
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Substitutional N to O and M to Ti (M = Pt, V, Sb) codoped rutile TiO2 was investigated using density functional theory (OFT) based calculations with both standard and hybrid exchange-correlation functionals. The band gaps calculated using generalized gradient approximation (GGA) exhibited narrowing compared to the pure rutile TiO2 in all the investigated cases. In contrast, the results obtained with hybrid exchange-correlation functional showed that there was no band gap narrowing, but doping induced localized states within the band gap just above the valence band, as well as below the conduction band for Pt doped TiO2. The presence of broad intermediate states (IS) in the band gap could enhance visible light absorption through a two step optical transition from the valence to the conduction band via the IS and at the same time lower recombination of the photo-generated charges. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
Keywords:N-metal codoped rutile TiO2 / Photocatalytic efficiency / First principles calculations
Source:International Journal of Hydrogen Energy, 2015, 40, 31, 9696-9703
- Investigation of intermetallics and semiconductors and possible application in renewable energy sources (RS-171001)
- Nanostructured multifunctional materials and nanocomposites (RS-45018)
- FCT Fundacao para a Ciencia e Tecnologia, through Portugal/Serbia bilateral project [451-03-02328/2012-14/04]