Ionic Transport in V2O5 from First Principles

Gavin Holbrook, Sakthi Kasthurirengan, and Hartwin Peelaers

Department of Physics and Astronomy, University of Kansas, Lawrence, Kansas, 66045, USA

V2O5 is a very 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. Additionally, V2O5 can occur in several

polymorphs, with at least 7 different polymorphs observed. This wide variety of

potential intercalants and polymorphs complicates a thorough understanding of the ionic

transport in V2O5. To address this, we used density functional theory (DFT) calculations

using the nudged elastic band method to calculate the barriers for ionic transport. Given

the layered nature of V2O5, van der Waals interactions are explicitly included. We will

compare the barriers for various intercalants in several polymorphs. The obtained

insights can be used to optimize future V2O5 -based battery electrodes.