First Principles Calculation of Electrode Material for Lithium Intercalation Batteries: TiS2 and LiTi2S4 Cubic Spinel Structures
✍ Scribed by Ľubomı́r Benco; Jean-Luc Barras; Michail Atanasov; Claude Daul; Eric Deiss
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 225 KB
- Volume
- 145
- Category
- Article
- ISSN
- 0022-4596
No coin nor oath required. For personal study only.
✦ Synopsis
The cubic spinel structures, TiS 2 and LiTI 2 S 4 , have been fully optimized using the full-potential linearized augmented-planewave (LAPW) method. The comparison between band structures of TiS 2 and LiTi 2 S 4 and the analogous oxide structures indicates that bonding in sul5des is more covalent. Bonding of both sul5des and oxides becomes more ionic after Li intercalation. The calculated average intercalation voltage of 2.16 eV (LiTi 2 S 4 ) and 2.93 eV(LiTi 2 O 4 ) is in good agreement with experimental data. The higher voltage of oxide is due to the larger change of enthalpy of formation between reactants and products.