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• W4210531586 endingPage "178" @default.
• W4210531586 startingPage "178" @default.
• W4210531586 abstract "Up to now, the explanation for the origin of enhanced photocatalytic activity of N doped TiO2 (N-TiO2) with H incorporation, which is observed in experiment, is still lacking. In our work, the effects of hydrogenation on the stability and electronic properties of N-TiO2 have been systematically investigated by first-principles calculations. Our results of the study on stability demonstrate that, both full and part hydrogenation could stabilize N-TiO2 by largely reducing the formation energy of N doping under Ti-rich conditions. Moreover, the calculated results on the electronic structure show that, for the completely hydrogenated N-TiO2, band gap becomes slightly larger, which is caused by the full passivation for unpaired electron from N atom. However, for the partially hydrogenated N-TiO2, due to the interaction between hydrogenated and unhydrogenated N atoms, its valence band maximum shifts to higher energy by 0.32 eV and the valence band states mix with the wide band-gap states, which results in a higher light absorption capacity and carrier separation. Our results not only explain the enhancement of visible light photocatalytic activity experimentally found in N-TiO2 specimen with H incorporation, but also indicate that, tuning the hydrogenation degree is a hopeful routine to improve the photocatalytic performance of N-TiO2." @default.
• W4210531586 created "2022-02-08" @default.
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• W4210531586 date "2022-01-29" @default.
• W4210531586 modified "2023-10-01" @default.
• W4210531586 title "Applying Hydrogenation to Stabilize N-TiO2 and Enhance Its Visible Light Photocatalytic Activity" @default.
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• W4210531586 doi "https://doi.org/10.3390/catal12020178" @default.
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