Unravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT study

dc.creatorQuaino, Paola Monica
dc.creatorSyzgantseva, Olga
dc.creatorSiffert, Luca
dc.creatorTielens, Frederik
dc.creatorMinot, Christian
dc.creatorCalatayud, Monica
dc.date2012-01
dc.date.accessioned2023-08-31T00:24:13Z
dc.date.available2023-08-31T00:24:13Z
dc.identifierhttp://hdl.handle.net/11336/199679
dc.identifierQuaino, Paola Monica; Syzgantseva, Olga; Siffert, Luca; Tielens, Frederik; Minot, Christian; et al.; Unravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT study; Elsevier Science; Chemical Physics Letters; 519-520; 1-2012; 69-72
dc.identifier0009-2614
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/8543394
dc.descriptionDoping CeO2 with gallium leads to promising materials with application in hydrogen purification processes for fuel cells. The bulk ceria?gallia is investigated by ab initio calculations. The outstanding reactivity is explained by important relaxations induced by gallium in the ceria host, having a strong impact in the electronic structure. As a result, the mixed oxide is found to be more reducible than the pure oxides in agreement with experimental data. It is thus possible to correlate structure and reactivity of the doped system on the molecular level, representing a step forward to the rational design of materials with selected properties.
dc.descriptionFil: Quaino, Paola Monica. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; Argentina
dc.descriptionFil: Syzgantseva, Olga. Université Pierre et Marie Curie; Francia
dc.descriptionFil: Siffert, Luca. Université Pierre et Marie Curie; Francia
dc.descriptionFil: Tielens, Frederik. Université Pierre et Marie Curie; Francia
dc.descriptionFil: Minot, Christian. Université Pierre et Marie Curie; Francia
dc.descriptionFil: Calatayud, Monica. Universite de Paris; Francia
dc.formatapplication/pdf
dc.formatapplication/pdf
dc.languageeng
dc.publisherElsevier Science
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0009261411013868
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2011.11.022
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subjectCeO2
dc.subjectDFT
dc.subjectCATALYSIS
dc.subjectREACTIVITY
dc.subjecthttps://purl.org/becyt/ford/1.4
dc.subjecthttps://purl.org/becyt/ford/1
dc.titleUnravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT study
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:ar-repo/semantics/artículo
dc.typeinfo:eu-repo/semantics/publishedVersion


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