Towards computational discovery of next-generation batteries for electrification of transportation and aviation

Batteries form a key piece towards developing sustainable routes for transportation and aviation. In this talk, I will present an outline of performance requirements of batteries needed for electrifying different segments of transportation and aviation. Using these requirements, I will discuss approaches towards computational discovery of battery materials - electrolyte and electrodes that could meet these targets. In particular, I will discuss our ongoing word towards the development of lithium metal anodes and optimizing electrolytes to achieve stable electrodeposition. I will also discuss our systematic approach towards improving the cathode performance through a careful serach of the multi-dimensional ternary and quaternary metal oxide phase space.