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

被引：20

作者：

Benco, L ^{[1
]}

Barras, JL

Atanasov, M

Daul, C

Deiss, E

机构：

[1] Univ Fribourg, Inst Inorgan Chem, CH-1700 Fribourg, Switzerland

[2] Paul Scherrer Inst, CH-5232 Villigen, Switzerland

[3] Slovak Acad Sci, Inst Inorgan Chem, SK-84236 Bratislava, Slovakia

[4] Bulgarian Acad Sci, Inst Inorgan Chem, BU-1113 Sofia, Bulgaria

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 1999年 / 145卷 / 02期

关键词：

D O I：

10.1006/jssc.1999.8195

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The cubic spinel structures, TiS2 and LiTl2S4, have been fully optimized using the full-potential linearized augmented-planewave (LAPW) method. The comparison between band structures of TiS2 and LiTi2S4 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 (LiTi2S4) and 2.93 eV(LiTi2O4) 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. (C) 1999 Academic Press.

引用

页码：503 / 510

页数：8

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