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dc.contributor.author | Boronat Zaragoza, Mercedes | es_ES |
dc.contributor.author | Corma Canós, Avelino | es_ES |
dc.date.accessioned | 2015-07-01T09:51:09Z | |
dc.date.available | 2015-07-01T09:51:09Z | |
dc.date.issued | 2011-07-01 | |
dc.identifier.issn | 0920-5861 | |
dc.identifier.uri | http://hdl.handle.net/10251/52552 | |
dc.description.abstract | Doping of anatase TiO2 with Au and Fe has been investigated using DFT methods. The geometry distortion, charge and spin density distribution in the lattice and oxygen vacancy formation energies calculated for the Au- and Fe-doped materials are compared with those of undoped titania, and the influence of the dopant atom on the way of interaction and activation of molecular O2 on oxygen vacancy defects in reduced surfaces is analyzed in detail. An enhanced oxidation activity is expected for Fe-doped TiO2. | es_ES |
dc.description.sponsorship | We thank Consolider-Ingenio-2010 (project MULTICAT) for financial support and Red Espanola de Supercomputacion (RES) and Centre de Calcul de la Universitat de Valencia for computational resources and technical assistance. | en_EN |
dc.language | Inglés | es_ES |
dc.publisher | Elsevier | es_ES |
dc.relation.ispartof | Catalysis Today | es_ES |
dc.rights | Reserva de todos los derechos | es_ES |
dc.subject | DFT | es_ES |
dc.subject | Doped oxides | es_ES |
dc.subject | Catalysis | es_ES |
dc.subject | O(2) activation | es_ES |
dc.subject | Gold | es_ES |
dc.subject | Iron | es_ES |
dc.subject.classification | QUIMICA ORGANICA | es_ES |
dc.title | Generation of defects on oxide supports by doping with metals and their role in oxygen activation | es_ES |
dc.type | Artículo | es_ES |
dc.identifier.doi | 10.1016/j.cattod.2010.10.061 | |
dc.relation.projectID | info:eu-repo/grantAgreement/MICINN//ICTS-2009-05/ES/Red Española de Supercomputación/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MICINN//CSD2009-00050/ES/Desarrollo de catalizadores más eficientes para el diseño de procesos químicos sostenibles y produccion limpia de energia/ / | es_ES |
dc.rights.accessRights | Cerrado | es_ES |
dc.contributor.affiliation | Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química | es_ES |
dc.contributor.affiliation | Universitat Politècnica de València. Departamento de Química - Departament de Química | es_ES |
dc.description.bibliographicCitation | Boronat Zaragoza, M.; Corma Canós, A. (2011). Generation of defects on oxide supports by doping with metals and their role in oxygen activation. Catalysis Today. 169(1):52-59. https://doi.org/10.1016/j.cattod.2010.10.061 | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | http://dx.doi.org/10.1016/j.cattod.2010.10.061 | es_ES |
dc.description.upvformatpinicio | 52 | es_ES |
dc.description.upvformatpfin | 59 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 169 | es_ES |
dc.description.issue | 1 | es_ES |
dc.relation.senia | 209020 | |
dc.contributor.funder | Ministerio de Ciencia e Innovación | es_ES |