Lithium intercalation into vanadium pentoxide: a theoretical study

被引：128

作者：

Braithwaite, JS

Catlow, CRA

Gale, JD

Harding, JH

机构：

[1] Royal Inst Great Britain, London W1X 4BS, England

[2] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AZ, England

[3] UCL, Dept Phys, London WC1E 6BT, England

来源：

CHEMISTRY OF MATERIALS | 1999年 / 11卷 / 08期

关键词：

D O I：

10.1021/cm980735r

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 [物理化学]; 081704 [应用化学];

摘要：

The atomic and electronic structures of three LixV2O5 phases have been investigated using plane wave calculations based on density functional theory. We show that reduction of the vanadium ions occurs during Lithium intercalation. At low lithium concentrations this reduction is limited to specific ions. Changes to unit cell dimensions can be predicted correctly. Calculated cell potentials are in good agreement with experiment. Initial "atomistic" calculations were successfully used to find the most stable sites for lithium in the V2O5 lattice. Calculated activation energies suggest that lithium is highly mobile along the 010 direction.

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页码：1990 / 1998

页数：9

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