A theoretical study of lithium intercalation into V6O13—a combined classical, quantum mechanical approach

Abstract

A theoretical study of lithium intercalation into the transition metal oxide cathode material, V6O13, is presented. A combination of classical and quantum mechanical computational simulation techniques are used to predict the stable sites occupied by inserted lithium ions, changes to the unit cell dimensions as lithium ions are incorporated, and changes to the electronic structure of the transition metal oxide host. Calculated total energies are used to determine the approximate discharge voltage of LixV6O13s. an anode of metallic lithium. Results obtained with different theoretical methods and experimental data are found to compare favourably. The LixV6O13 material represents a system of significant complexity, which clearly benefits from an approach using both classical and quantum mechanical methods.