Role of N Doping in the Reduction of Titania Nanostructures

The effect of N-doping of titania (TiO2) nanoparticles (NPs) on their reduction through neutral O vacancy (Ovac) formation is investigated using all electron density functional theory-based calculations, including hybrid density functionals, and taking the bipyramidal anatase (TiO2)84 NP as a realis...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2023-10, Vol.127 (40), p.20128-20136
Main Authors: R Remesal, Elena, Morales-García, Ángel, Illas, Francesc
Format: Article
Language:English
Subjects:
C: Physical Properties of Materials and Interfaces
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Summary:The effect of N-doping of titania (TiO2) nanoparticles (NPs) on their reduction through neutral O vacancy (Ovac) formation is investigated using all electron density functional theory-based calculations, including hybrid density functionals, and taking the bipyramidal anatase (TiO2)84 NP as a realistic model. The location of the N dopant is systematically analyzed, including O substitution in the (TiO2)84 structure and N occupying interstitial regions. Our computational study concludes that interstitial N doping is more favorable than N substituting O atoms and confirms that the presence of N reduces the energy gap. In the N-doped NP, Ovac formation is more favored than in undoped NP but less than in the N-doped bulk, which has important consequences.
ISSN:1932-7447
1932-7455
DOI:10.1021/acs.jpcc.3c04665