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http://hdl.handle.net/2445/206740
Title: | Role of N Doping in the Reduction of Titania Nanostructures |
Author: | Remesal, Elena R. Morales García, Ángel Illas i Riera, Francesc |
Keywords: | Òxids Teoria del funcional de densitat Titani Oxides Density functionals Titanium |
Issue Date: | 2-Oct-2023 |
Publisher: | American Chemical Society |
Abstract: | 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. |
Note: | Reproducció del document publicat a: https://doi.org/10.1021/acs.jpcc.3c04665 |
It is part of: | Journal of Physical Chemistry C, 2023, vol. 127, p. 20128-20136 |
URI: | http://hdl.handle.net/2445/206740 |
Related resource: | https://doi.org/10.1021/acs.jpcc.3c04665 |
ISSN: | 1932-7447 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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