Citation: SONG Jian-Jun, SHAO Guang-Jie, ZHAO Jian-Wei, MA Zhi-Peng, SONG Wei, LIU Shuang, WANG Cai-Xia. First-Principle Calculation of LiFe1-xMoxPO4 as Cathode Material for Rechargeable Lithium Batteries[J]. Chinese Journal of Inorganic Chemistry, ;2014, 30(3): 615-620. doi: 10.11862/CJIC.2014.104
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The electronic structure and diffusion barriers of lithium ions in pure LiFePO4 and doped LiFe1-xMoxPO4(x=0.005, 0.01, 0.015, 0.02, and 0.025) have been calculated based on the first-principle density functional theory (DFT). The calculated results show that the LiFe0.99Mo0.01PO4 has the largest interplanar distance of (101) crystal plane, suggesting the widest Li ion diffusion pathway in [010] direction. Pure LiFePO4 has diffusion energy barrier of 4.289 eV for lithium ions, while the LiFe0.99Mo0.01PO4 has lower diffusion energy barrier of 4.274 eV. The calculated diffusion coefficient of LiFe0.99Mo0.01PO4 is 1.79 times as large as that of pure LiFePO4, indicating that Mo doping is beneficial to lithium ion diffusivity of LiFePO4. The intensity of the partial density of states (PDOS) near the bottom of conduction bands (CBs) becomes stronger after doping with Mo. According to the analysis above, Mo doping is beneficial to improve the electronic conductivity and lithium ion diffusivity of LiFePO4. Lithium ion diffusivity plays more important roles than electronic conductivity on improving the electrochemical performance of LiFePO4 by doping with Mo.
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