Insight into structural and electrochemical properties of Mg‐doped <scp> LiMnPO ₄ </scp> /C cathode materials with first‐principles calculation and experimental verification

The LiMnPO4 material has the advantages of abundant raw materials, safety and environmental protection, low price, high theoretical capacity, high stable working voltage platform and so on, showing great potential in lithium-ion batteries. Dissimilar metal ion doping can essentially improve the electronic conductivity of LiMnPO4 and the material's charge and discharge performance, which is an ideal method to improve the electrochemical performance of LiMnPO4. In this paper, the optimal doping concentration of Mg-doped solid solution material was calculated by first principles. At the same time, the corresponding content of LiMn1−xMgxPO4/C cathode material was synthesized by hydrothermal method for experimental verification, so as to prepare the cathode material with excellent electrochemical performance. The results show that the doping of Mg cations…