A theoretical/computational approach to Li ion battery materials

Energy storage is an enormous issue for modern society and Li ion batteries are our current best answer for the problem at most physical scales. The useful properties of this type of battery as well as the drawbacks are usually relatable to the materials that make up its constituent parts: the anode, the cathode, and the electrolyte. Because of this, theoretical studies of materials properties can give important and predictive insight into improvements for batteries.

In this talk, I will give a basic introduction to how Li ion batteries work and then discuss how the underlying physics gives rise to observed battery properties. Using density functional theoretical methods, I will discuss cycling stability, electronic and ionic conduction, voltage profile and phase stability, showing how these properties are calculable and how they can be meaningfully compared to experiment. I will discuss promising directions for development of better materials and the possible role of nanoscale materials for future use as battery electrodes.