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Density functional theory study of the LiFexMn1-xPO4 cathode material
陈东明
作者单位E-mail
陈东明 中国科学技术大学 dmchen@ustc.edu.cn 
摘要:
In this paper, the thermodynamic stability and lithiated/delithiated potentials of LiFexMn1-xPO4 were studied with DFT calculations. The results show that the formation free energy of the LiFexMn1-xPO4 solid solution is slightly higher in comparison with the phase-separated mixtures of LiFePO4 and LiMnPO4, and the two forms may co-exist in the actual LiFexMn1-xPO4 materials. The calculation manifests that the lithiated/delithiated potentials of LiFexMn1-xPO4 solid solutions vary via the Mn/Fe ratio and the spatial arrangements of the transition metal ions, and the result is used to explain the shape of capacity-voltage curves. Experimentally, we have synthesized the LiFexMn1-xPO4 materials with the solid-phase reaction method. The existence of the LiFexMn1-xPO4 solid solution is thought to be responsible for the appearance of additional capacity-voltage platform, which was observed in the experiment.
关键词:  LiFexMn1-xPO4,固溶体,DFT理论计算,固相合成,电化学性能
DOI:
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基金项目:
LiFexMn1-xPO4阴极材料的密度泛函理论研究
Dong-ming Chen
Abstract:
In this paper, the thermodynamic stability and lithiated/delithiated potentials of LiFexMn1-xPO4 were studied with DFT calculations. The results show that the formation free energy of the LiFexMn1-xPO4 solid solution is slightly higher in comparison with the phase-separated mixtures of LiFePO4 and LiMnPO4, and the two forms may co-exist in the actual LiFexMn1-xPO4 materials. The calculation manifests that the lithiated/delithiated potentials of LiFexMn1-xPO4 solid solutions vary via the Mn/Fe ratio and the spatial arrangements of the transition metal ions, and the result is used to explain the shape of capacity-voltage curves. Experimentally, we have synthesized the LiFexMn1-xPO4 materials with the solid-phase reaction method. The existence of the LiFexMn1-xPO4 solid solution is thought to be responsible for the appearance of additional capacity-voltage platform, which was observed in the experiment.
Key words:  LiFexMn1-xPO4  Solid solution  Solid state synthesis  DFT theory calculation  Electrochemical performance