First-principles evaluation of multi-valent cation insertion into orthorhombic V<sub>2</sub>O<sub>5</sub>
Gopalakrishnan Sai GautamCambridgePieremanuele CanepaCambridgeRahul MalikCambridgeMiao LiuEnvironmental Energy Technologies DivisionKristin A. PerssonEnvironmental Energy Technologies DivisionGerbrand CederDepartment of Materials Science and Engineering
2015en
ABI
Аннотация
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(+), Mg(2+), Zn(2+), Ca(2+), and Al(3+) intercalation in the α and δ polymorphs.
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