First-principles evaluation of multi-valent cation insertion into orthorhombic V2O5
Gautam, Gopalakrishnan Sai, Pieremanuele Canepa, Rahul Malik, Miao Liu, Kristin A. Persson, Gerbrand Ceder
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 a and d polymorphs.
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