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Role of N Doping in the Reduction of Titania Nanostructures.

ABSTRACT: The effect of N-doping of titania (TiO₂) nanoparticles (NPs) on their reduction through neutral O vacancy (O_vac) 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, O_vac formation is more favored than in undoped NP but less than in the N-doped bulk, which has important consequences.

SUBMITTER: R Remesal E

PROVIDER: S-EPMC10578348 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature

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Role of N Doping in the Reduction of Titania Nanostructures.

R Remesal Elena E Morales-García Ángel Á Illas Francesc F

The journal of physical chemistry. C, Nanomaterials and interfaces 20231002 40

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 ...[more]

PMID: 37850083

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