Remesal, Elena R.Morales García, ÁngelIllas i Riera, Francesc2024-01-302024-01-302023-10-021932-7447https://hdl.handle.net/2445/206740The 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.9 p.application/pdfengcc-by (c) Remesal, Elena R. et al., 2023http://creativecommons.org/licenses/by/3.0/es/ÒxidsTeoria del funcional de densitatTitaniOxidesDensity functionalsTitaniuminfo:eu-repo/semantics/article7399972024-01-30info:eu-repo/semantics/openAccess