First principles calculation of electrode material for lithium intercalation batteries: TiS2 and LiTi2S4 cubic spinel structures

Authors
Benco, L Barras, JL Atanasov, M Daul, C Deiss, E
Citation
L. Benco et al., First principles calculation of electrode material for lithium intercalation batteries: TiS2 and LiTi2S4 cubic spinel structures, J SOL ST CH, 145(2), 1999, pp. 503-510
Citations number
48
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
JOURNAL OF SOLID STATE CHEMISTRY
ISSN journal
00224596 → ACNP
Volume
145
Issue
2
Year of publication
1999
Pages
503 - 510
Database
ISI
SICI code
0022-4596(199907)145:2<503:FPCOEM>2.0.ZU;2-9
Abstract
The cubic spinel structures, TiS2 and LiTl2S4, have been fully optimized us ing the full-potential linearized augmented-planewave (LAPW) method. The co mparison between band structures of TiS2 and LiTi2S4 and the analogous oxid e structures indicates that bonding in sulfides is more covalent. Bonding o f both sulfides and oxides becomes more ionic after Li intercalation, The c alculated average intercalation voltage of 2.16 eV (LiTi2S4) and 2.93 eV(Li Ti2O4) is in good agreement with experimental data. The higher voltage of o xide is due to the larger change of enthalpy of formation between reactants and products. (C) 1999 Academic Press.