First-principles calculation of electrochemical properties of Al/Mg co-doped Li2MnO3
Dual-ion doping is an effective method to improve the electrochemical properties and cycle stability of Li2MnO3,a lithium-rich manganese-based cathode material.However,the influencing mechanism of the subtle interaction between doped ions on the performance of Li2MnO3 is still unclear.This study investigated the lattice structure,electronic structure,O stability,and Li diffusion dynamics of Mg single doped and Mg/Al co-doped Li2MnO3 through first-principles calculation.The results show that compared with Mg single doping case,Mg/Al co-doping can cause significant lattice distortion,enhance the electrochemical activity of local O,but also sacrifice some O stability,and promote the intralayer diffusion of local Li.This study highlights the differences in the effects of Mg/Al co-doping and Mg single doping on the electrochemical properties of Li2MnO3,providing a theoretical basis for optimizing the design of lithium-rich manganese-based cathode materials.
万方数据
