First-principles calculations of fluorine-doped Li-rich Mn-based Li 1.25 Mn 0.417 Ni 0.167 Co 0.167 O 2 cathode for Li-ion batteries

Li-rich Mn-based materials have attracted much attention as cathodes for Li-ion batteries owing to their low price and high capacity. Unfortunately, evolution of oxygen and irreversible phase transitions hinder practical applications. In order to improve the electrochemical performance of the Li-rich cathode, doping is considered to be an effective strategy. Herein, fluorine (F)-doped Li[Li 0 · 25 Mn 0 · 417 Ni 0 · 167 Co 0.167 ]O 2 cathode material is investigated by employing first-principles calculation method. The results show that F doping helps to improve electronic conductivity, lattice stability and oxygen stability. At the same time, the microscopic mechanism of F substitution to improve cathode performance was revealed. This theoretical study provides a theoretical basis for the improvement of the performance of Li-rich Mn-based cathode materials for Li-ion batteries.