Intercalation processes and diffusion paths of lithium ions in spinel-type structured Li1+xTi2O4: density functional theory study
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Altres documents de l'autoria: Andres, Juan; Varela, José A.; Longo, Elson; Anicete-Santos, M.; Beltran, Armando; Gracia, Lourdes
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Mostra el registre complet de l'elementcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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Títol
Intercalation processes and diffusion paths of lithium ions in spinel-type structured Li1+xTi2O4: density functional theory studyAutoria
Data de publicació
2008Editor
American Physical SocietyISSN
10980121Tipus de document
info:eu-repo/semantics/articleVersió
info:eu-repo/semantics/publishedVersionResum
Intercalation processes and corresponding diffusion paths of Li ions into spinel-type structured Li1+xTi2O4
0 x 0.375 are systematically studied by means of periodic density functional theory calculations for
di ... [+]
Intercalation processes and corresponding diffusion paths of Li ions into spinel-type structured Li1+xTi2O4
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 [-]
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