First-principles evaluation of multi-valent cation insertion into orthorhombic V[subscript 2]O[subscript 5]

A systematic first-principles evaluation of the insertion behavior of multi-valent cations in orthorhombic V[subscript 2]O[subscript 5] is performed. Layer spacing, voltage, phase stability, and ion mobility are computed for Li[superscript +], Mg[superscript 2+], Zn[superscript 2+], Ca[superscript 2+], and Al[superscript 3+] intercalation in the α and δ polymorphs.