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http://hdl.handle.net/10553/73185
| Título: | Theoretical study of the Fluorine doped anatase surfaces | Autores/as: | Ortega, Yanaris Lamiel-Garcia, Oriol Fernandez Hevia, Daniel Tosoni, Sergio Oviedo, Jaime Angel San-Miguel, Miguel Illas, Francesc |
Clasificación UNESCO: | 2307 Química física | Palabras clave: | Generalized Gradient Approximation Total-Energy Calculations Tio2 Photocatalysis Titanium-Dioxide Oxygen Vacancies, et al. |
Fecha de publicación: | 2013 | Proyectos: | Cascada-Cambiador de Tomas en Carga Para Redes de Distribución Activa de Energía Eléctrica. | Publicación seriada: | Surface Science | Resumen: | A systematic theoretical study based on periodic density functional theory (DFT) calculations using GGA and GGA+U approaches has been carried out to establish the thermodynamic stability of O by F substitution on the (001) and (101) surfaces of anatase. All calculations consistently predict that for both surfaces F implantation is more favorable at surface sites than at subsurface sites. However, the absolute value of the implantation energy has been found to largely depend on the density functional. This fact has strong implications in the study of doped oxides for those cases where accurate values of substitution energies are required. (C) 2013 Elsevier B.V. All rights reserved. | URI: | http://hdl.handle.net/10553/73185 | ISSN: | 0039-6028 | DOI: | 10.1016/j.susc.2013.09.010 | Fuente: | Surface Science [ISSN 0039-6028], v. 618, p. 154-158, (Diciembre 2013) |
| Colección: | Artículos |
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