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

TL;DR

This study uses first-principles calculations to evaluate how various multi-valent cations intercalate into orthorhombic V$_2$O$_5$, analyzing properties like layer spacing, voltage, stability, and mobility.

Contribution

It provides a comprehensive first-principles analysis of multi-valent cation insertion in V$_2$O$_5$, covering multiple ions and polymorphs for the first time.

Findings

Different cations show varying intercalation voltages.

Ion mobility differs significantly among cations.

Phase stability varies with ion type and polymorph.

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.