Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals – Ab initio study. (17th August 2015)

• Record Type: Journal Article
• Authors: Belošević-Čavor, J.; Batalović, K.; Koteski, V.; Radaković, J.; Rangel, C.M.
• Is Part Of: International journal of hydrogen energy. Volume 40:Number 31(2015)
• Page Start: 9696
• Page End: 9703
• Publication Date: 2015-08-17
• Subjects: Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2015.06.001
• Languages: English
• ISSNs: 0360-3199

Abstract

<abstract xml:lang="en" abstract-type="author" id="abs0010"> <title id="sectitle0010">Abstract</title> <sec> <p id="abspara0010">Substitutional N to O and M to Ti (M = Pt, V, Sb) codoped rutile TiO₂ was investigated using density functional theory (DFT) 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 photogenerated charges.</p> </sec> </abstract>