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Transport properties of electron small polarons in a V2O5 cathode of Li-ion batteries: a computational study

机译：锂离子电池V2O5阴极中电子小极化子的运输特性：计算研究

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Employing the first-principles plane-wave approach, we explored the behavior of electron transport in the V2O5 cathode. Polaron migrations along different crystallographic directions in the presence and absence of Li+ ions were systematically examined using linear interpolation (LE) and nudged elastic band (NEB) methods. We find that the NEB calculations, based on structural optimizations of TS structures, generally exhibit lower hopping barriers than those obtained from the LE calculations. Both methods consistently predict that the [010] hopping, in the presence and absence of a nearby Li+ ion, is kinetically least favorable since the migration involves displacements of rigid 3-coordinated O atoms. Computations based on the LE method reveal anisotropic polaron mobilities where the estimated hopping frequencies within the layer are approximately one order of magnitude higher than the normal. The prediction based on the LE calculations is consistent with the experimental results. Lithiation dramatically affects the behavior of polaron movement. It significantly increases the reaction energies and hopping barriers due to the strong polaron-ion interaction. In addition, it is predicted that polaron hopping in the V2O5 cathode is non-adiabatic where lithiation has negligible effects on the adiabaticity.
机译：采用第一原理平面波方法，我们探讨了V2O5阴极中电子传输的行为。使用线性插值（LE）和亮的弹性带（NEB）方法，系统地检查沿不同的晶体方向沿不同的结晶方向迁移。我们发现基于TS结构的结构优化的NEB计算通常表现出比从LE计算所获得的屏障下降的跳跃势垒。这两种方法都始终预测，在附近的Li +离子的存在和不存在中，由于迁移涉及刚性3配位O原子的位移，因此跳跃在附近的Li +离子中是最不利的。基于LE方法的计算揭示了各向异性偏振子迁移率，其中层内的估计跳频频率大约比正常值高的一个量级。基于LE计算的预测与实验结果一致。锂化显着影响了极化运动的行为。由于强的偏振子离子相互作用，它显着增加了反应能量和跳跃屏障。此外，预测V2O5阴极中的PolarOn跳跃是非绝热，其中锂化对绝热性具有可忽略的影响。

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  • 来源
    《RSC Advances》 |2019年第34期|共12页
  • 作者

    Watthaisong Panuwat; Jungthawan Sirichok; Hirunsit Pussana; Suthirakun Suwit;

  • 作者单位

    Suranaree Univ Technol Inst Sci Sch Chem Nakhon Ratchasima 30000 Thailand;

    Suranaree Univ Technol Ctr Excellence Adv Funct Mat Nakhon Ratchasima 30000 Thailand;

    NSTDA Natl Nanotechnol Ctr NANOTEC 111 Thailand Sci Pk Pathum Thani 12120 Thailand;

    Suranaree Univ Technol Inst Sci Sch Chem Nakhon Ratchasima 30000 Thailand;

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  • 正文语种 eng
  • 中图分类 化学;
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