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First-principles evaluation of Multi-valent cation insertion into Orthorhombic V$_2$O$_5$
Published 22 Jul 2015 in cond-mat.mtrl-sci | (1507.06253v1)
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.
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