Identificador persistente para citar o vincular este elemento: http://hdl.handle.net/10553/49939
Campo DC Valoridioma
dc.contributor.authorTosoni, Sergioen_US
dc.contributor.authorLamiel-Garcia, Oriolen_US
dc.contributor.authorFernandez Hevia, Danielen_US
dc.contributor.authorDoña, José Miguelen_US
dc.contributor.authorIllas, Francescen_US
dc.date.accessioned2018-11-24T11:58:04Z-
dc.date.available2018-11-24T11:58:04Z-
dc.date.issued2012en_US
dc.identifier.issn1932-7447en_US
dc.identifier.urihttp://hdl.handle.net/10553/49939-
dc.description.abstractThis work investigates the atomic and electronic structure of fluorine-doped (F-doped) rutile, anatase, and brookite polymorphs of TiO2. In a first step, we present a methodological analysis of the performance of several density functional schemes (GGA, GGA+U, and hybrid functionals) in reproducing experimental structures and band gap of rutile and anatase. The PBE+U functional appears to provide the best choice, and it is the one chosen to study suitable supercell models of F-doped bulk rutile, anatase, and brookite. We find that F-doping is thermodynamically stable for all polymorphs. In anatase, the Ti3+ gap states arising from doping are well located in the middle of the band gap which is convenient for photocatalysis purposes. However, in the case of rutile and brookite, F-doping does not lead to a remarkable reduction of the band gap. We present also results concerning F-doping on reduced titania and provide evidence that the presence of oxygen vacancies does not change significantly the electronic properties of F-substituted TiO2, albeit slightly stabilizing the resulting system.en_US
dc.languageengen_US
dc.publisher1932-7447-
dc.relationCascada-Cambiador de Tomas en Carga Para Redes de Distribución Activa de Energía Eléctrica.en_US
dc.relation.ispartofJournal of Physical Chemistry Cen_US
dc.sourceJournal of Physical Chemistry C [ISSN 1932-7447], v. 116, p. 12738-12746en_US
dc.subject2307 Química físicaen_US
dc.subject.otherTiO2en_US
dc.titleElectronic structure of f-doped bulk rutile, anatase, and brookite polymorphs of TiO2en_US
dc.typeinfo:eu-repo/semantics/Articleen_US
dc.typeArticleen_US
dc.identifier.doi10.1021/jp301332a
dc.identifier.scopus84862297264-
dc.identifier.isi000305356200045
dc.contributor.authorscopusid55943512500-
dc.contributor.authorscopusid55252849100-
dc.contributor.authorscopusid6506139752-
dc.contributor.authorscopusid6701567121-
dc.contributor.authorscopusid56784420800-
dc.description.lastpage12746-
dc.description.firstpage12738-
dc.relation.volume116-
dc.investigacionCienciasen_US
dc.type2Artículoen_US
dc.contributor.daisngid807125
dc.contributor.daisngid2826190
dc.contributor.daisngid3261521
dc.contributor.daisngid2969387
dc.contributor.daisngid14679
dc.utils.revisionen_US
dc.contributor.wosstandardWOS:Tosoni, S
dc.contributor.wosstandardWOS:Lamiel-Garcia, O
dc.contributor.wosstandardWOS:Hevia, DF
dc.contributor.wosstandardWOS:Dona, JM
dc.contributor.wosstandardWOS:Illas, F
dc.date.coverdateJunio 2012
dc.identifier.ulpgces
dc.description.sjr2,514
dc.description.jcr4,814
dc.description.sjrqQ1
dc.description.jcrqQ1
dc.description.scieSCIE
item.fulltextSin texto completo-
item.grantfulltextnone-
crisitem.project.principalinvestigatorPérez Peña,Jesús-
crisitem.author.deptGIR IUNAT: Fotocatálisis y espectroscopía para aplicaciones medioambientales.-
crisitem.author.deptIU de Estudios Ambientales y Recursos Naturales-
crisitem.author.deptDepartamento de Química-
crisitem.author.orcid0000-0003-3604-1544-
crisitem.author.parentorgIU de Estudios Ambientales y Recursos Naturales-
crisitem.author.fullNameDoña Rodríguez, José Miguel-
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