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首页> 外文期刊>RSC Advances >A joint experimental and theoretical study on the effect of manganese doping on the structural, electrochemical and physical properties of lithium iron phosphate
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A joint experimental and theoretical study on the effect of manganese doping on the structural, electrochemical and physical properties of lithium iron phosphate

机译：锰掺杂对磷酸铁锂结构，电化学和物理性能影响的联合实验和理论研究

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摘要

Mn doped LiFe1-xMnxPO4 (x = 0, 0.01, 0.03, 0.05, 0.07) cathode materials are synthesized by a carbothermal reduction method. The structure, morphology and electrochemical performance of the samples are characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), Raman, and charging-discharging tests. It is found that an appropriate amount of Mn doping did not affect the olivine structure and morphology of LiFePO4, but greatly improves its electrochemical performance. Especially, the LiFe0.97Mn0.03PO4 sample exhibits the best electrochemical performance, which shows the maximum discharge capacity of 148.2 mA h g(-1) at 0.1 C and a capacity retention ratio of 98% after 60 cycles at various rates. Based on first-principles density functional theory (DFT), the lithium ion migration channels, energy band structures, densities of states, and charge density diffusion of LiFePO4 and LiFe15/16Mn1/16PO4 are calculated to further investigate the influence of Mn doping on the LiFePO4 lattice. The results prove that the higher lithium ion conduction and electronic conductivity of LiFe15/16Mn1/16PO4 are attributed to Mn doping.
机译：通过碳热还原法合成了锰掺杂的LiFe1-xMnxPO4（x = 0，0.01，0.03，0.05，0.07）正极材料。样品的结构，形态和电化学性能由X射线衍射（XRD），扫描电子显微镜（SEM），X射线光电子能谱（XPS），拉曼和充放电测试表征。发现适量的Mn掺杂不会影响LiFePO 4的橄榄石结构和形态，但是极大地改善了其电化学性能。尤其是，LiFe0.97Mn0.03PO4样品表现出最佳的电化学性能，在0.1 C的最大放电容量为148.2 mA h g（-1），经过60次循环以不同的速率显示出98％的容量保持率。基于第一原理密度泛函理论（DFT），计算了LiFePO4和LiFe15 / 16Mn1 / 16PO4的锂离子迁移通道，能带结构，态密度和电荷密度扩散，以进一步研究Mn掺杂对LiFePO4的影响。 LiFePO4晶格。结果证明，LiFe15 / 16Mn1 / 16PO4的较高的锂离子传导性和电子传导性归因于Mn掺杂。

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