Ab initio investigation of lithium diffusion dynamics within vanadium pentoxide

Voiceover

Presenter(s)

Logan Honeycutt

Abstract or Description

In response to the desire to create batteries with higher energy densities, current research is focused on creating battery technologies that intercalate multivalent ions, such as Mg²⁺, Ca²⁺, and Al³⁺. Intercalating multivalent ions would increase the volumetric energy density two- to three-fold as compared to current monovalent ion-based batteries. Our current focus is to understand the diffusion dynamics of materials that reversibly intercalate these multivalent ions: namely, vanadium pentoxide (V₂O₅). Within this work, we use ab initio molecular dynamics simulations to study the diffusion dynamics of Li⁺ in V₂O₅, with hopes of refining a methodology to study the diffusion dynamics of other multivalent ions within this same host material. In particular, by increasing the temperature of the studied system, we were unable to achieve significant lithium diffusion without melting the V₂O₅ structure. The inability to observe lithium diffusion without melting the host material suggests poor ion dynamics within V₂O₅. Limited by the high computational expense of ab initio molecular dynamic simulations and an inability to observe diffusion without melting the host material, we also investigate other methods to determine the diffusion dynamics.

Mentor

Hartwin Peelaers