Mostrar el registro sencillo del ítem
dc.contributor.author
Quaino, Paola Monica
dc.contributor.author
Syzgantseva, Olga
dc.contributor.author
Siffert, Luca
dc.contributor.author
Tielens, Frederik
dc.contributor.author
Minot, Christian
dc.contributor.author
Calatayud, Monica
dc.date.available
2023-06-06T11:21:38Z
dc.date.issued
2012-01
dc.identifier.citation
Quaino, 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.identifier.issn
0009-2614
dc.identifier.uri
http://hdl.handle.net/11336/199679
dc.description.abstract
Doping 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.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
CeO2
dc.subject
DFT
dc.subject
CATALYSIS
dc.subject
REACTIVITY
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Unravelling the enhanced reactivity of bulk CeO 2 doped with gallium: A periodic DFT 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
2023-06-05T11:57:51Z
dc.journal.volume
519-520
dc.journal.pagination
69-72
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: 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.description.fil
Fil: Syzgantseva, Olga. Université Pierre et Marie Curie; Francia
dc.description.fil
Fil: Siffert, Luca. Université Pierre et Marie Curie; Francia
dc.description.fil
Fil: Tielens, Frederik. Université Pierre et Marie Curie; Francia
dc.description.fil
Fil: Minot, Christian. Université Pierre et Marie Curie; Francia
dc.description.fil
Fil: Calatayud, Monica. Universite de Paris; Francia
dc.journal.title
Chemical Physics Letters
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0009261411013868
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.cplett.2011.11.022
Archivos asociados
Tamaño:
893.3Kb
Formato:
PDF