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dc.contributor.author Morgade, Cecilia Ines Nora
dc.contributor.author Cabeza, Gabriela Fernanda
dc.date.available 2018-10-10T21:08:22Z
dc.date.issued 2016-01
dc.identifier.citation Morgade, Cecilia Ines Nora; Cabeza, Gabriela Fernanda; Synergetic interplay between metal (Pt) and nonmetal (C) species in codoped TiO2: A DFT+U study; Elsevier Science; Computacional Materials Science; 111; 1-2016; 513-524
dc.identifier.issn 0927-0256
dc.identifier.uri http://hdl.handle.net/11336/62156
dc.description.abstract The structural, energetic, magnetic and electronic properties of Pt-C-doped and Pt/C-codoped TiO2 have been studied using first-principle calculations to elucidate the effect of the metal-nonmetal interactions. Compared with other non-metals, C-doping induces the formation of complex structures on titania. From the analysis of the electronic structures of the C-doping system, band gap narrowing as well as the formation of localized gap states are observed in it. The calculated results are in agreement with the experimental absorptions observed in the UV-visible diffuse reflectance spectroscopy spectra. Based on our results, the main findings relating to Pt/C codoping are the formation of highly symmetric coordination-like compounds and the formation of impurity states in the band gap that could be propitious for the separation of photoexcited electron-hole pairs. Is especially remarkable the case of Pt/C@Ti-codoped TiO2 which could be the most effective for the redox reaction of H2O to produce H2 and O2 because it presents the greatest narrowing of the band gap, the lower shift of the conduction band and it is the only one that favorably modifies the position of valence band. All are necessary conditions for the reaction mentioned.
dc.format application/pdf
dc.language.iso eng
dc.publisher Elsevier Science
dc.rights info:eu-repo/semantics/restrictedAccess
dc.rights.uri https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject C-PT-CODOPING
dc.subject DENSITY FUNCTIONAL THEORY
dc.subject ELECTRONIC STRUCTURE
dc.subject TIO2
dc.subject.classification Astronomía
dc.subject.classification Ciencias Físicas
dc.subject.classification CIENCIAS NATURALES Y EXACTAS
dc.title Synergetic interplay between metal (Pt) and nonmetal (C) species in codoped TiO2: A DFT+U study
dc.type info:eu-repo/semantics/article
dc.type info:ar-repo/semantics/artículo
dc.type info:eu-repo/semantics/publishedVersion
dc.date.updated 2018-10-08T17:58:55Z
dc.journal.volume 111
dc.journal.pagination 513-524
dc.journal.pais Países Bajos
dc.journal.ciudad Amsterdan
dc.description.fil Fil: Morgade, Cecilia Ines Nora. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Tecnológica Nacional; Argentina
dc.description.fil Fil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.journal.title Computacional Materials Science
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1016/j.commatsci.2015.09.065
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0927025615006461
dc.conicet.fuente unificacion


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info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)