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Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/206740
Role of N Doping in the Reduction of Titania Nanostructures
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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.
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REMESAL, Elena R., MORALES GARCÍA, Ángel and ILLAS I RIERA, Francesc. Role of N Doping in the Reduction of Titania Nanostructures. Journal of Physical Chemistry C. 2023. Vol. 127, num. 20128-20136. ISSN 1932-7447. [consulted: 15 of August of 2026]. Available at: https://hdl.handle.net/2445/206740