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dc.contributor.author
Garcia Pintos, Delfina
dc.contributor.author
Juan, Alfredo
dc.contributor.author
Irigoyen, Beatriz
dc.date.available
2015-09-23T19:40:38Z
dc.date.issued
2013-08-07
dc.identifier.citation
Garcia Pintos, Delfina; Juan, Alfredo; Irigoyen, Beatriz; Mn-Doped CeO2: DFT+U Study of a Catalyst for Oxidation Reactions; American Chemical Society; Journal Of Physical Chemistry C; 117; 35; 7-8-2013; 18063-18073
dc.identifier.issn
1932-7447
dc.identifier.uri
http://hdl.handle.net/11336/2080
dc.description.abstract
In this work, we performed DFT+U periodic calculations to study the geometric and electronic properties of 12.5% Mn-doped CeO2 solid solution. The doping with Mn allowed some Mn2+ cations to substitute Ce4+ ions into the CeO2 lattice and thus drove the formation of a stable O-deficient bulk fluorite-type structure. The Mn-doped CeO2(1 1 1) surface, generated upon the cleavage of the O-deficient bulk, exhibits Mn cations in a (3+) oxidation state. Spin-polarized energy calculations and charge analysis also evidenced the effect of Mn-dopant in facilitating the creation of surface oxygen vacancies; which reflected in extended surface and subsurface ions relaxation and reduction of Mn atoms located on surface and inner cationic layers. Concerning the oxidation state of Ce, it remained unaltered as Ce4+ when an O atom was removed from the topmost anionic layer of the surface system. Reduction of a Ce4+ cation to Ce3+ was evidenced after the creation of a second surface O-vacancy. Our results indicate facilitated surface oxygen release, Mn3+/Mn2+ redox couples formation, and promoted anionic mobility and can help to better understand the effect of Mn in enhancing Mn-doped CeO2 catalytic performance in oxidation reactions.
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
Ceo2
dc.subject
Mn
dc.subject
Vacancy
dc.subject.classification
Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Mn-Doped CeO2: DFT+U Study of a Catalyst for Oxidation Reactions
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
35
dc.journal.pagination
18063-18073
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington
dc.description.fil
Fil: Garcia Pintos, Delfina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química; 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;
dc.description.fil
Fil: Irigoyen, Beatriz. 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/url/http://pubs.acs.org/doi/abs/10.1021/jp403911b
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/DOI:10.1021/jp403911b
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