Theoretical calculation and experiment study on the electronic structure, microstructures and photocatalytic activity of N–Al codoped TiO<sub>2</sub>

Wang, Dandan; Zheng, Yongjie; Tian, Jianhua; Jing, Tao; Kan, Wei; Hu, Yi

doi:10.1039/c7ra07815c

Cited by 1 publication

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“…The large E g makes its photo-responsive only to the ultraviolet light (about 5% of the total solar spectrum), great limiting the light utilization rate. Tremendous experimental and theoretical research has demonstrated that, ion doping is an effective way to raise the photocatalytic performance of TiO 2 by lowering its E g and/or reducing the recombination rate of photogenerated electron-hole pairs [12][13][14][15][16][17][18][19][20].…”

Section: Introductionmentioning

confidence: 99%

Applying Hydrogenation to Stabilize N-TiO2 and Enhance Its Visible Light Photocatalytic Activity

et al. 2022

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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.

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Section: Introductionmentioning

confidence: 99%

Applying Hydrogenation to Stabilize N-TiO2 and Enhance Its Visible Light Photocatalytic Activity

et al. 2022

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Theoretical calculation and experiment study on the electronic structure, microstructures and photocatalytic activity of N–Al codoped TiO₂

Abstract: To more accurately demonstrate how the electronic structure was changed and to explain the origin of the enhanced photocatalytic activity by N–Al codoped TiO2, we investigated N, Al monodoped, and codoped TiO2 by theoretical calculation and experiments.

Cited by 1 publication

References 38 publications

Applying Hydrogenation to Stabilize N-TiO2 and Enhance Its Visible Light Photocatalytic Activity

Applying Hydrogenation to Stabilize N-TiO2 and Enhance Its Visible Light Photocatalytic Activity

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Theoretical calculation and experiment study on the electronic structure, microstructures and photocatalytic activity of N–Al codoped TiO2

Abstract: To more accurately demonstrate how the electronic structure was changed and to explain the origin of the enhanced photocatalytic activity by N–Al codoped TiO2, we investigated N, Al monodoped, and codoped TiO2 by theoretical calculation and experiments.

Cited by 1 publication

References 38 publications

Applying Hydrogenation to Stabilize N-TiO2 and Enhance Its Visible Light Photocatalytic Activity

Applying Hydrogenation to Stabilize N-TiO2 and Enhance Its Visible Light Photocatalytic Activity

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Theoretical calculation and experiment study on the electronic structure, microstructures and photocatalytic activity of N–Al codoped TiO₂