Intercalation processes and diffusion paths of lithium ions in spinel-type structured Li(1+x)Ti(2)O(4): Density functional theory study

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dc.contributor.authorAnicete-Santos, M.
dc.contributor.authorGracia, L.
dc.contributor.authorBeltran, A.
dc.contributor.authorAndres, J.
dc.contributor.authorVarela, José Arana [UNESP]
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.institutionUniv Jaume 1
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-20T15:33:54Z
dc.date.available2014-05-20T15:33:54Z
dc.date.issued2008-02-01
dc.description.abstractIntercalation processes and corresponding diffusion paths of Li ions into spinel-type structured Li(1+x)Ti(2)O(4) (0 <= x <= 0.375) are systematically studied by means of periodic density functional theory calculations for different compositions and arrangements. An analysis of the site preference for intercalation processes is carried out, while energy barriers for the diffusion paths have been computed in detail. Our results indicate that the Li insertion is thermodynamically favorable at octahedral sites 16c in the studied composition range, and Li migration from tetrahedral sites 8a to octahedral sites 16c stabilizes the structure and becomes favorable for compositions x >= 0.25. Diffusion paths from less stable arrangements involving Li migrations between tetrahedral and octahedral sites exhibit the lowest energy barrier since the corresponding trajectories and energy profiles take place across a triangle made by three neighboring oxygen anions without structural modification. Theoretical and experimental diffusion coefficients are in reasonable agreement.en
dc.description.affiliationUniv Jaume 1, Dept Quim Fis & Analit, E-12080 Castellon de La Plana, Spain
dc.description.affiliationUniv Fed Sao Carlos, Dept Quim, LIEC, BR-13565905 São Paulo, Brazil
dc.description.affiliationUniv Estadual Paulista, LIEC, Inst Quim, BR-14801907 São Paulo, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, LIEC, Inst Quim, BR-14801907 São Paulo, Brazil
dc.format.extent11
dc.identifierhttp://dx.doi.org/10.1103/PhysRevB.77.085112
dc.identifier.citationPhysical Review B. College Pk: Amer Physical Soc, v. 77, n. 8, p. 11, 2008.
dc.identifier.doi10.1103/PhysRevB.77.085112
dc.identifier.fileWOS000253764300029.pdf
dc.identifier.issn1098-0121
dc.identifier.urihttp://hdl.handle.net/11449/42351
dc.identifier.wosWOS:000253764300029
dc.language.isoeng
dc.publisherAmer Physical Soc
dc.relation.ispartofPhysical Review B
dc.relation.ispartofsjr1,604
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.titleIntercalation processes and diffusion paths of lithium ions in spinel-type structured Li(1+x)Ti(2)O(4): Density functional theory studyen
dc.typeArtigo
dcterms.licensehttp://publish.aps.org/authors/transfer-of-copyright-agreement
dcterms.rightsHolderAmer Physical Soc
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Química, Araraquarapt

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