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dc.contributor.author
Seitz, Hernan
dc.contributor.author
Juan, Alfredo
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Brizuela, Graciela Petra
dc.contributor.author
Irigoyen, Beatriz del Luján
dc.date.available
2015-09-22T20:03:06Z
dc.date.issued
2013-09-13
dc.identifier.citation
Seitz, Hernan; Juan, Alfredo; Brizuela, Graciela Petra; Irigoyen, Beatriz del Luján; The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical study; American Chemical Society; Journal of Physical Chemistry C; 117; 40; 13-9-2013; 20548-20556
dc.identifier.issn
1932-7447
dc.identifier.uri
http://hdl.handle.net/11336/2047
dc.description.abstract
In this work, we studied the distribution of V and Sb vacancies in the rutile-type vanadium antimonate phase and the influence of these cationic defects on the VSbO4(110) surface properties. We performed density functional theory (DFT) calculations to compute the energy stability of bulk supercells with different geometrical arrangements of the metal-cation-deficient sites. Then, we built a model of the nonstoichiometric VSbO4(110) surface, which exhibited an extra O layer and isolated V cations—V atoms surrounded by Sb ions—that could act as Lewis acid sites. The density of states (DOS) plot of this surface showed contributions of O(2p) states, coming from surface O atoms nearest-neighbor of a V vacancy, and V(3d) states near the Fermi level. We also studied the influence of cation-vacancies in the formation of Brønsted acid sites.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Vacancy
dc.subject
Vanadium Antimoniate
dc.subject
Dft
dc.subject.classification
Ingeniería de los Materiales
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Ingeniería de los Materiales
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INGENIERÍAS Y TECNOLOGÍAS
dc.title
The effect of metal-cation vacancies on vanadium antimonate surface properties. A theoretical 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
2016-03-30 10:35:44.97925-03
dc.journal.volume
117
dc.journal.number
40
dc.journal.pagination
20548-20556
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington
dc.description.fil
Fil: Seitz, Hernan. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina;
dc.description.fil
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina;
dc.description.fil
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina;
dc.description.fil
Fil: Irigoyen, Beatriz del Luján. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química; Argentina;
dc.journal.title
Journal of Physical Chemistry C
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/jp4032805
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp4032805
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