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Insight into the Effect of Anionic–Anionic Co-Doping on BaTiO3 for Visible Light Photocatalytic Water Splitting: A First-Principles Hybrid Computational Study by Souraya Goumri-Said; Mohammed Benali Kanoun is a Energy article available to read on EtoBox.

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In this research, we thoroughly studied the electronic properties and optical absorption characteristics with double-hole coupling of anions–anion combinations for designing effective photocatalysts for water redox using first-principles methods within the hybrid Heyd–Scuseria–Ernzerhof (HSE06) exchange–correlation formalisms. The findings reveal that the values of formation energy of both the anion mono- and co-doped configurations increase monotonically as the chemical potential of oxygen decreases. The N–N co-doped BaTiO3 exhibits a more favorable formation energy under an O-poor condition compared with other configurations, indicating that N and N pairs are more likely to be synthesized successfully. Interestingly, all the co-doping configurations give a band gap reduction with suitable position for oxygen production and hydrogen evolution. The obtained results demonstrate that all the co-doped systems constitute a promising candidate for photocatalytic water-splitting reactions. Furthermore, the enhanced ability of the anionic-anionic co-doped BaTiO3 to absorb visible light and the positions of band edges that closely match the oxidation-reduction potentials of water suggest t

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Author

Souraya Goumri-Said; Mohammed Benali Kanoun

Publisher

MDPI AG

Published

2022

Language

EN

Field

Energy (Physical Sciences)