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dc.contributor.author
Ganduglia Pirovano, Maria Veronica
dc.contributor.author
Murgida, Gustavo Ezequiel
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Ferrari, Valeria Paola
dc.contributor.author
Llois, Ana Maria
dc.date.available
2019-03-20T20:00:46Z
dc.date.issued
2017-09
dc.identifier.citation
Ganduglia Pirovano, Maria Veronica; Murgida, Gustavo Ezequiel; Ferrari, Valeria Paola; Llois, Ana Maria; Comment on "Oxygen Vacancy Ordering and Electron Localization in CeO2: Hybrid Functional Study"; American Chemical Society; Journal of Physical Chemistry C; 121; 38; 9-2017; 21080-21083
dc.identifier.issn
1932-7447
dc.identifier.uri
http://hdl.handle.net/11336/72151
dc.description.abstract
Han et al. have recently published an article on the ordering of oxygen vacancies and electron localization in bulk CeO 2 using density functional theory (DFT) with the Heyd−Scuseria−Ernzerhof (HSE06) functional. On the basis of their results, they concluded that oxygen vacancies tend<br />to linearly order in the [111] CeO 2 direction with a weakened excess charge localization compared with the case of a single vacancy. Moreover, distinct vacancy-induced lattice relaxations were found to be crucial for the interpretation of their results.<br />This Comment is written to prevent misconceptions regarding the localization of the excess charge and the associated lattice relaxations discussed in the work of Han et al. that misses any citation to previous recent work on related subjects using the DFT+U approach with the Perdew−Becke−Ernzerhof (PBE) functional.
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
Reducible Oxides
dc.subject
Ceria
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Surface
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Statistical Modeling
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Astronomía
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Comment on "Oxygen Vacancy Ordering and Electron Localization in CeO2: Hybrid Functional 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
2019-03-20T13:28:43Z
dc.journal.volume
121
dc.journal.number
38
dc.journal.pagination
21080-21083
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington
dc.description.fil
Fil: Ganduglia Pirovano, Maria Veronica. Consejo Superior de Investigaciones Científicas; España
dc.description.fil
Fil: Murgida, Gustavo Ezequiel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
dc.description.fil
Fil: Ferrari, Valeria Paola. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
dc.description.fil
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
dc.journal.title
Journal of Physical Chemistry C
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1021/acs.jpcc.7b01800
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpcc.7b01800
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