Lithium intercalation into vanadium pentoxide: a theoretical study

The atomic and electronic structures of three LixV2O5 phases have been inve stigated using plane wave calculations based on density functional theory. We show that reduction of the vanadium ions occurs during Lithium intercala tion. At low lithium concentrations this reduction is limited to specific i ons. 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 lith ium in the V2O5 lattice. Calculated activation energies suggest that lithiu m is highly mobile along the 010 direction.