High-throughput screening of high-capacity electrodes for hybrid Li-ion-Li-O₂ cells.

Recent experiments have shown that lithium and oxygen can be electrochemically removed from Li5FeO4 (5Li2O·Fe2O3) and re-accommodated during discharge, creating the possibility of its use as a high-capacity electrode in a hybrid Li-ion/Li-O2 electrochemical cell. Taking this novel chemistry as a model, we use density functional theory (DFT) within a high-throughput framework to screen for analogous reactions in other materials. We search for candidate materials possessing high capacity, voltages compatible with existing electrolytes, and reasonable electrical conductivity. We identify several promising candidate materials that may operate by a similar reaction mechanism and are worthy of investigation, such as Li6MnO4, Li6CoO4, Li4MoO5 and Li8IrO6. This work paves the way for accelerated exploration of this intriguing new battery chemistry.