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- W4200414049 abstract "Currently, LiMnPO 4 is a highly prevalent cathode material in lithium-ion batteries. However, its low conductivity and Li + diffusion rate limit its practical application. To overcome these inherent defect, we have modified its properties by doping Fe at the Mn site. In the LiMn 1-x Fe x PO 4 system, the total density of states of electrons near the Fermi level and the energy band of the Fermi surface are obtained by first-principles calculation. The adjustment of the energy band width immediately influences the electronic conductivity of LiMn 1-x Fe x PO 4 system, which is positively related to the electrochemical performance. According to the results of first-principles calculation, we speculated that x = 1/4 was the optimal doping concentration. Then, the LiMn 1-x Fe x PO 4 /C systems were compounded by hydrothermal method to verify the first-principles’ hypothesis. The electrochemical tests show that the LiMn 3/4 Fe 1/4 PO 4 /C material has the best cycle performance and rate performance. At the condition of 0.05 C rate, this material possesses an initial discharge capacity of 142.5 mAh g −1 . with the capacity retention maintained 93.9% after 100 cycles. The theoretical calculation in consistent with the experimental findings, which accounts for the fact that the first-principles strategy is very effective in the research and development of lithium-ion batteries." @default.
- W4200414049 created "2021-12-31" @default.
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- W4200414049 date "2022-01-01" @default.
- W4200414049 modified "2023-09-29" @default.
- W4200414049 title "Investigation on Structural and Electrochemical Properties of Olivine-Structured LiMn<sub>1−x</sub>Fe<sub>x</sub>PO<sub>4</sub>/C Cathode Materials Based on First-Principles Calculation" @default.
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- W4200414049 doi "https://doi.org/10.1149/1945-7111/ac42a2" @default.
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