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• W2335356836 abstract "In this study, the effect of F doping on the electronic structure and photocatalytic activity of Rh-doped SrTiO3 has been investigated using hybrid density functional theory as a tool. Although doping with only Rh significantly enhances the visible light activity, the photoconversion efficiency has been found to be poor. This is due to the Rh4+ state, which introduces localized unoccupied states above the valence band and promotes the electron–hole recombination process. Upon codoping with F, the localized states are found to be completely passivated. Analysis of Bader charge indicates the existence of the lower oxidation state of Rh in the (Rh, F)-codoped SrTiO3. The valence band maxima are elevated significantly due to strong hybridization of the O 2p orbital and Rh 4d orbital, resulting in band gap narrowing to 2.50 eV. The nature of the band structure of (Rh, F)-codoped SrTiO3 is found to be strongly dependent on the relative proportion of the dopant elements. 1:2 (Rh, F) codoping not only results in a clean band structure but also reduces the band gap by a larger extent (0.88 eV). In the case of 2:1 (Rh, F)-codoping, localized unoccupied states in the forbidden region are still present. Calculation of the defect formation energy indicates that the doping of Rh becomes more feasible in the presence of F. The relative locations of the band edge for both 1:1 and 1:2 (Rh, F)-codoped SrTiO3 are found to be suitable for the overall water splitting process. Hence, introduction of F is expected to enhance the photocatalytic activity of Rh-doped SrTiO3 under visible light due to narrowing of the band gap as well as lowering of the electron–hole recombination rate." @default.
• W2335356836 created "2016-06-24" @default.
• W2335356836 creator A5022600840 @default.
• W2335356836 creator A5049423759 @default.
• W2335356836 date "2015-03-23" @default.
• W2335356836 modified "2023-10-17" @default.
• W2335356836 title "Role of F in Improving the Photocatalytic Activity of Rh-Doped SrTiO₃" @default.
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• W2335356836 doi "https://doi.org/10.1021/jp512948s" @default.
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