# name
Role of N Doping in the Reduction of Titania Nanostructures

# metadata.dc.description.abstract[].value
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.

# metadata.dc.rights[].value
cc-by (c) Remesal, Elena R. et al., 2023

# metadata.dc.source[].value
Articles publicats en revistes (Ciència dels Materials i Química Física)

# metadata.dc.title[].value
Role of N Doping in the Reduction of Titania Nanostructures