Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/48985
Title: Origin of optical excitations in fluorine-doped titania from response function theory: Relevance to photocatalysis
Authors: Tosoni, Sergio
Fernandez Hevia, Daniel
Gonzalez Diaz, Oscar 
Illas, Francesc
UNESCO Clasification: 221001 Catálisis
Keywords: Photocatalysis
Anatase
Fluorine
Doping
DFT, et al
Issue Date: 2012
Project: Cascada-Cambiador de Tomas en Carga Para Redes de Distribución Activa de Energía Eléctrica. 
Journal: Journal of Physical Chemistry Letters 
Abstract: 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
Source: Journal Of Physical Chemistry Letters [ISSN 1948-7185], v. 3 (16), p. 2269-2274
Appears in Collections:Artículos
Show full item record

SCOPUSTM   
Citations

28
checked on Aug 1, 2021

WEB OF SCIENCETM
Citations

26
checked on Aug 1, 2021

Page view(s)

43
checked on Jul 24, 2021

Google ScholarTM

Check

Altmetric


Share



Export metadata



Items in accedaCRIS are protected by copyright, with all rights reserved, unless otherwise indicated.