First-principles evaluation of multi-valent cation insertion into orthorhombic V2O5

Gautam S. G., Canepa P., Malik R., Liu M., Persson K. and Ceder G.; Chem. Commun. 51, 13619-13622 (2015).


A systematic first-principles evaluation of the insertion behavior of multi-valent cations in orthorhombic V2O5 is performed. Layer spacing, voltage, phase stability, and ion mobility are computed for Li+, Mg2+, Zn2+, Ca2+, and Al3+ intercalation in the α and δ polymorphs.