Lithium Intercalation into Vanadium Pentoxide: a Theoretical Study

The atomic and electronic structures of three Li x V2O5 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...

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Veröffentlicht in:	Chemistry of materials 1999-08, Vol.11 (8), p.1990-1998
Hauptverfasser:	Braithwaite, J. S, Catlow, C. R. A, Gale, J. D, Harding, J. H
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Crystalline state (including molecular motions in solids) Electron density of states and band structure of crystalline solids Electron states Exact sciences and technology Fullerenes and related materials intercalation compounds Inorganic compounds Miscellaneous Physics Structure of solids and liquids crystallography Structure of specific crystalline solids Theory of crystal structure, crystal symmetry calculations and modeling
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Beschreibung
Zusammenfassung:	The atomic and electronic structures of three Li x V2O5 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.
ISSN:	0897-4756 1520-5002
DOI:	10.1021/cm980735r