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Li2FePO4F and its metal-doping for Li-ion batteries: an ab initio study

机译：Li2FePO4F及其对锂离子电池的金属掺杂：从头算研究

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The electrochemical properties of three isotopic Li2FePO4F compounds, as cathode materials under different space groups Pbcn, P (1) over bar and Pnma were investigated using first principle calculations. Their structures and average open circuit voltages for step delithiation reactions were explored, and the results are in good agreement with the reported experimental data. We estimate the substitution effect of Fe by Co in Pnma-Li2FePO4F. The substitution of Fe by Co in Li2Fe1-xCoxPO4F may enhance the discharge potential of the materials, and the rate of its volume change during the redox process is between 0.6% and 2.1%. Furthermore, from the projected density of states for Li2Fe0.5Co0.5PO4F, we found strong hybridization for Fe-3d and Co-3d bands near the Fermi level, which implies that the Co-doped Li2Fe1-xCoxPO4F may possess better electronic conductivity than the pure phase.
机译：使用第一性原理计算研究了三种同位素Li2FePO4F化合物的电化学性质，它们是在Bar和Pnma上不同空间群Pbcn，P（1）下的阴极材料。探索了它们的结构和用于逐步脱锂反应的平均开路电压，其结果与报道的实验数据非常吻合。我们估计了Pnma-Li2FePO4F中Co取代Fe的效果。 Li2Fe1-xCoxPO4F中的Co取代Fe可以增强材料的放电电位，并且在氧化还原过程中其体积变化率在0.6％至2.1％之间。此外，从预计的Li2Fe0.5Co0.5PO4F的态密度，我们发现在费米能级附近的Fe-3d和Co-3d谱带发生了强杂交，这表明Co掺杂的Li2Fe1-xCoxPO4F的电导率可能比Li2Fe0.5Co0.5PO4F纯相。

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