First-principles evaluation of Multi-valent cation insertion into Orthorhombic V${}_2$O${}_5$

Abstract

A systematic first principles evaluation of the insertion behavior of multi-valent cations in orthorhombic V${}_2$O${}_5$ 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 $\alpha$ and $\delta$ polymorphs.

References in corpus (2)

• A Higher-Accuracy van der Waals Density Functional
• The intercalation phase diagram of Mg in V${}_2$O${}_5$ from first principles

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