First principles calculation of electrode material for lithium intercalation batteries: TiS{sub 2} and LiTi{sub 2}S{sub 4} cubic spinel structures

Journal Article · Thu Jul 01 04:00:00 UTC 1999 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1006/jssc.1999.8195· OSTI ID:679241

Benco, L; Barras, J L; Atanasov, M; Daul, C ^[1]; Deiss, E ^[2]

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1. Univ. of Fribourg (Switzerland). Inst. of Inorganic Chemistry
2. Paul Sherrer Inst., Villigen PSI (Switzerland)

In the last decade there has been considerable activity in research and development of rechargeable lithium-ion batteries. The cubic spinel structures, TiS{sub 2} and LiTi{sub 2}S{sub 4}, have been fully optimized using the full-potential linearized augmented-plane-wave (LAPW) method. The comparison between band structures of TiS{sub 2} and LiTi{sub 2}S{sub 4} and the analogous oxide structures indicates that bonding in sulfides is more covalent. Bonding of both sulfides and oxides becomes more ionic after Li intercalation. The calculated average intercalation voltage of 2.16 eV (LiTi{sub 2}S{sub 4}) and 2.93 eV (LiTi{sub 2}O{sub 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.

• OSTI ID: 679241
• Journal Information: Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Journal Issue: 2 Vol. 145; ISSN 0022-4596; ISSN JSSCBI
• Country of Publication: United States
• Language: English

Related Subjects

25 ENERGY STORAGE
36 MATERIALS SCIENCE
CHEMICAL BONDS
ELECTRIC BATTERIES
ELECTRIC POTENTIAL
ELECTRODES
ELECTRONIC STRUCTURE
LITHIUM SULFIDES
QUANTUM MECHANICS
TITANIUM SULFIDES