Design of New Spinel Materials LiM1xM2yMn2-x-yO4 (0<x<0.5,0<y<0.5) for Cathode of High Voltage High Rate Li-Ion Batteries by First-Principles Computation

To be implemented in the high energy Plug-in Hybrid Electric Vehicles (PHEVs), the doped spinel transition metal oxides are the possible candidate among Liintercalation materials as the cathode of Li-ion batteries. They have gained much attention for their high energy density, low cost and good structure stability. Singledoped spinel LiMxMn2-xO4 (M = Ni, Co, Cu, Cr, Fe, etc.) have been reported to have working voltages higher than 4V(1). Though the rate capability and cycling performance can be improved with such doping when compared to the undoped spinel LiMn2O4(2-4), they still cannot reach the requirements for PEHVs and need further optimizations.