Intercalation Pathways in Vanadium Pentoxide

Vanadium pentoxide (V₂O₅) is a promising cathode material for Li and beyond-Li-ion batteries. During charging and discharging of a battery the intercalating ions (Li or alternatives such as Na, Mg, Zn, etc.) move in and out of the cathode. It is therefore important to be able to describe the ionic transport of intercalants in cathode materials accurately, as it impacts battery performance.

Here, we report on a computational study of ionic transport in V₂O₅ using density functional theory. We first identify the most favorable intercalation sites using a combination of three automated methods: a voronoi decomposition, the bond-valence model, and a method based on the local minima of the electronic ground-state density. Next, we use the nudged-elastic band method to characterize the barriers for ionic motion between the identified sites. The results are compared to existing computational studies.