DFT study of Se and Te doped SrTiO3 for enhanced visible-light driven phtocatalytic hydrogen production

被引:20
|
作者
Bentour, H. [1 ]
Boujnah, M. [2 ]
Houmad, M. [1 ]
El Yadari, M. [1 ,3 ]
Benyoussef, A. [1 ,4 ,5 ]
El Kenz, A. [1 ]
机构
[1] Mohammed V Univ Rabat, Fac Sci, Lab Condensed Matter & Interdisciplinary Sci LaMC, POB 1014, Rabat, Morocco
[2] Univ Nacl Autonoma Mexico, Inst Mat Res, Mexico City 04510, DF, Mexico
[3] Moulay Ismail Univ, Res Team Theory Syst & Comp Sci, Meknes, Morocco
[4] MAScIR, Inst Nanomat & Nanotechnol, Rabat, Morocco
[5] Hassan II Acad Sci & Technol, Rabat, Morocco
关键词
SrTiO3; Doping; DFT; Visible light; Photo-catalytic hydrogen production; Water splitting; OPTICAL-PROPERTIES; ELECTRONIC-STRUCTURE; TIO2; PHOTOCATALYSTS; NITROGEN; LANTHANUM; EXCHANGE; SELENIUM; SOLIDS; METAL;
D O I
10.1007/s11082-021-03214-1
中图分类号
TM [电工技术]; TN [电子技术、通信技术];
学科分类号
0808 ; 0809 ;
摘要
The pure STiO3 has been experimentally demonstrated to catalyze H-2 production using water splitting, but the reaction can only be driven by Ultraviolet (UV) radiation due to the large band gap of SrTiO3. This motivated us to search efficient strategy to tune its band gap, so that it can function in the visible region of the solar spectrum. In this study, the electronic, optical and photocatalytic properties of Se-doped, and Te-doped SrTiO3 has been investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). Our results reveal that the effect of doping can lead to band gap narrowing without introducing any isolated mid-gap states. This improves greatly the visible light activity of SrTiO3 and depresses the recombination of photogenerated electron-hole pairs. Furthermore, the locations of calculated band edges relative to the water reduction and oxidation levels for doped systems meet the water-splitting requirements. Consequently, our results show that the performance of SrTiO3 for hydrogen generation by photocatalytic water splitting is significantly enhanced with Se and Te doping. In particular, Te doping can enhance greatly the visible light photocatalytic activity of SrTiO3. We expect this study can provide a theoretical basis for a prospective experimental works.
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页数:13
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