Figure 13

The optimized \(2\times 3\times 1\) supercell of (a)—\(\alpha\)V₂O₅ (b) Na⁺/ \(\alpha\)—V₂O₅ (c) K⁺/ \(\alpha\)—V₂O₅ (d) Ca⁺²/ \(\alpha\)—V₂O₅. DOS for (a) pristine and (b) K/—\(\alpha\)V₂O₅, (c) Na/—\(\alpha\)V₂O₅, & (d) Ca/—\(\alpha\)V₂O₅ for the lowest-energy insertion sites. Positive and negative DOS values indicate the spin up and down, respectively. Energies are relative to the Fermi energy of each system. The partial densities of states for the different atomic species are indicated in green (vanadium), red (oxygen), and yellow (K/Na/Ca ion scaled by a factor of 100 for better visibility) in every panel, (e) The barrier energy for ion intercalation into the V₂O₅ slab.