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

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


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.

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