First-principles calculation of electrochemical properties of Al/Mg co-doped Li2MnO3
ZENG Zhiquan1, ZHANG Shiwei2, WANG Jianchuan1
1. State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China; 2. College of Energy and Electrical Engineering, Qinghai University, Xining 810016, China
Abstract: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.
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