(Invited) Computational Insight and Design of Cathode Materials and Electrolytes for Li-O2 Batteries

Rechargeable aprotic lithium-oxygen (Li-O₂) batteries are the subject of much current research because their potential high energy density; however, many challenges remain for Li-O₂ batteries.  Computational studies of cathode and electrolyte materials for Li-O₂ batteries can provide key insight into their materials properties as well as aid in the design of new improved materials.  In this paper we report on density functional calculations and mesoscale level simulations being carried out to try to understand the properties of cathode materials and how they control the growth and nucleation mechanism, which result in different morphologies and affects the charge overpotentials. Design of new cathode materials based on the structure-function relationships found in these studies is discussed. In addition, we also report on electrolyte decomposition mechanisms that can occur in Li-O₂ batteries due to surface reactions and solution phase reactions. The use of high throughput computational screening techniques for discovery of new electrolytes for Li-O₂ batteries will be discussed. In this approach we effectively down-select large pools of candidates based on successive property evaluation.