Density functional theory studies of the ionic transport in V₂O₅

V₂O₅ is a promising battery electrode material that can intercalate not only Li, but also more abundant alkaline metals such as Na and K, and even multivalent ions such as Mg, Ca, Zn, and Al. These various ions have large ionic size differences and will lead to different intercalation chemistry. We investigated the role of the ionic size and of the interlayer spacing of the V₂O₅ cathodes on the ionic motion using density functional theory (DFT) calculations. Given the layered nature of V₂O₅ , van der Waals interactions are explicitly included. We calculated the barriers for ionic transport in different directions using the nudged elastic band method. These barriers indicate the likely migration pathways and the expected energy required for motion along them. The obtained insights can be used to optimize future V₂O₅-based battery electrodes.