Identificador persistente para citar o vincular este elemento: http://hdl.handle.net/10553/48985
Título: Origin of optical excitations in fluorine-doped titania from response function theory: Relevance to photocatalysis
Autores/as: Tosoni, Sergio
Fernandez Hevia, Daniel
Gonzalez Diaz, Oscar 
Illas, Francesc
Clasificación UNESCO: 221001 Catálisis
Palabras clave: Photocatalysis
Anatase
Fluorine
Doping
DFT, et al.
Fecha de publicación: 2012
Proyectos: Cascada-Cambiador de Tomas en Carga Para Redes de Distribución Activa de Energía Eléctrica. 
Publicación seriada: Journal of Physical Chemistry Letters 
Resumen: We investigate the effect of fluorine doping on the optical spectra of stoichiometric and reduced TiO2 anatase, brookite, and rutile using density functional methods. The present approach is able to reproduce the main features of experiments and high-level quasiparticle calculations for undoped titania but at a much lower computational cost, thus allowing the study of doped titania, which requires large supercells. Whereas the simulated spectra of F-substituted brookite and rutile do not show any significant new feature, a relatively intense new band near the visible region is predicted for F-substituted anatase. This allows one to suggest assigning the spectral features near the visible region, observed on multiphase F-doped titania samples, to the presence of anatase. The physical origin of the new absorption band in F-doped anatase is unambiguously attributed to the presence of Ti3+ centers.
URI: http://hdl.handle.net/10553/48985
ISSN: 1948-7185
DOI: 10.1021/jz300870f
Fuente: Journal Of Physical Chemistry Letters [ISSN 1948-7185], v. 3 (16), p. 2269-2274
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