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http://hdl.handle.net/2445/206740
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DC Field | Value | Language |
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dc.contributor.author | Remesal, Elena R. | - |
dc.contributor.author | Morales García, Ángel | - |
dc.contributor.author | Illas i Riera, Francesc | - |
dc.date.accessioned | 2024-01-30T18:38:17Z | - |
dc.date.available | 2024-01-30T18:38:17Z | - |
dc.date.issued | 2023-10-02 | - |
dc.identifier.issn | 1932-7447 | - |
dc.identifier.uri | http://hdl.handle.net/2445/206740 | - |
dc.description.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. | - |
dc.format.extent | 9 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Chemical Society | - |
dc.relation.isformatof | Reproducció del document publicat a: https://doi.org/10.1021/acs.jpcc.3c04665 | - |
dc.relation.ispartof | Journal of Physical Chemistry C, 2023, vol. 127, p. 20128-20136 | - |
dc.relation.uri | https://doi.org/10.1021/acs.jpcc.3c04665 | - |
dc.rights | cc-by (c) Remesal, Elena R. et al., 2023 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | * |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Òxids | - |
dc.subject.classification | Teoria del funcional de densitat | - |
dc.subject.classification | Titani | - |
dc.subject.other | Oxides | - |
dc.subject.other | Density functionals | - |
dc.subject.other | Titanium | - |
dc.title | Role of N Doping in the Reduction of Titania Nanostructures | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 739997 | - |
dc.date.updated | 2024-01-30T18:38:17Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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File | Description | Size | Format | |
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833859.pdf | 5.15 MB | Adobe PDF | View/Open |
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