DFT study of Se and Te doped SrTiO3 for enhanced visible-light driven phtocatalytic hydrogen production
Por:
Bentour, H., Boujnah, M., Houmad, M., El Yadari, M., Benyoussef, A., El Kenz, A.
Publicada:
1 ene 2021
Resumen:
The pure STiO3 has been experimentally demonstrated to catalyze H2 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. © 2021, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.
Filiaciones:
Bentour, H.:
Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Science, Mohammed V University of Rabat, P.O.Box 1014, Rabat, Morocco
(Corresponding Author), Mohammed V Univ Rabat, Fac Sci, Lab Condensed Matter & Interdisciplinary Sci LaMC, POB 1014, Rabat, Morocco
Mohammed V Univ Rabat, Fac Sci, Lab Condensed Matter & Interdisciplinary Sci LaMC, POB 1014, Rabat, Morocco
Boujnah, M.:
Institute of Materials Research, National Autonomous University of Mexico, Mexico City, 04510, Mexico
Univ Nacl Autonoma Mexico, Inst Mat Res, Mexico City 04510, DF, Mexico
Houmad, M.:
Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Science, Mohammed V University of Rabat, P.O.Box 1014, Rabat, Morocco
Mohammed V Univ Rabat, Fac Sci, Lab Condensed Matter & Interdisciplinary Sci LaMC, POB 1014, Rabat, Morocco
El Yadari, M.:
Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Science, Mohammed V University of Rabat, P.O.Box 1014, Rabat, Morocco
Research Team: Theory of Systems and Computer Science, Moulay Ismail University, Meknes, Morocco
Mohammed V Univ Rabat, Fac Sci, Lab Condensed Matter & Interdisciplinary Sci LaMC, POB 1014, Rabat, Morocco
Moulay Ismail Univ, Res Team Theory Syst & Comp Sci, Meknes, Morocco
Benyoussef, A.:
Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Science, Mohammed V University of Rabat, P.O.Box 1014, Rabat, Morocco
Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat, Morocco
Hassan II Academy of Science and Technology, Rabat, Morocco
Mohammed V Univ Rabat, Fac Sci, Lab Condensed Matter & Interdisciplinary Sci LaMC, POB 1014, Rabat, Morocco
MAScIR, Inst Nanomat & Nanotechnol, Rabat, Morocco
Hassan II Acad Sci & Technol, Rabat, Morocco
El Kenz, A.:
Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Science, Mohammed V University of Rabat, P.O.Box 1014, Rabat, Morocco
(Corresponding Author), Mohammed V Univ Rabat, Fac Sci, Lab Condensed Matter & Interdisciplinary Sci LaMC, POB 1014, Rabat, Morocco
Mohammed V Univ Rabat, Fac Sci, Lab Condensed Matter & Interdisciplinary Sci LaMC, POB 1014, Rabat, Morocco
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