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Article Dans Une Revue Journal of electroanalytical chemistry and interfacial electrochemistry Année : 2005

Lithium insertion and mobility in the TiO2-anatase/titanate structure: A periodic DFT study

M Calatayud
  • Fonction : Auteur
A Beltran
  • Fonction : Auteur
J Andres
  • Fonction : Auteur

Résumé

The Li atom positions are calculated in LixTiO2 anatase, by mean, of periodic density functional theory calculations, followed by the predictions of the energy barriers for the mobility of Li atoms. done for the first time for it range of Li concentrations (x < 0.5). A fivefold-coordinated environment was confirmed for the Li atoms in the empty octahedral sites in titanate (orthorhombic) LixTiO2 structures. For the low Li concentration structures (anatase) a fourfold-coordination was found for the Li atoms, The energy barrier to move a Li atom from one octahedral site to a neighboring one is found to converge for value higher than 0.5 0.6 cV. The barrier used to calculate the hopping rate was found to decrease with increasing Li concentration. (c) 2005 Elsevier B.V. All rights reserved.

Domaines

Matériaux

Dates et versions

hal-01361382 , version 1 (07-09-2016)

Identifiants

Citer

Frederik Tielens, M Calatayud, A Beltran, C Minot, J Andres. Lithium insertion and mobility in the TiO2-anatase/titanate structure: A periodic DFT study. Journal of electroanalytical chemistry and interfacial electrochemistry, 2005, 581 (2), pp.216-223. ⟨10.1016/j.jelechem.2005.04.009⟩. ⟨hal-01361382⟩
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