First Principles Analysis of Lithium Ion Intercalation in the LixV2JO5 Cathode Material for Li-Ion Batteries

摘要

This paper intends to analyze the lithium ion intercalation process in the Li[x]V[2]O[5] cathode material of a lithium ion battery (LiB) using first principles calculation techniques. Based on the band structure results from the computational quantum mechanics and the Faraday law in the electrochemistry, we can calculate the open circuit voltage and the pathway of the intercalation process. It is found that the migration of the lithium ions along one of the three axes has the least diffusion barrier and the potential barrier between layer to layer is the strongest, which proves that the Li[x]V[2]O[5] is a layered structure. The conclusion is that this divanadium pentaoxide material has a stable molecular structure and the intercalation process is directional which is favorable in the charging/discharging process. Also it indicates that the material has to be positioned properly when it is used as the cathode of the LiB. We are still looking for an even better cathode material which doesn't have phase change even under high temperature environment using our first principles techniques.