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首页> 外文期刊>Journal of power sources >First-principles study of mixed eldfellite compounds Na_X(Fe_(1/2)M_(1/2))(SO_4)_2 (x = 0-2, M = Mn, Co, Ni): A new family of high electrode potential cathodes for the sodium-ion battery
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First-principles study of mixed eldfellite compounds Na_X(Fe_(1/2)M_(1/2))(SO_4)_2 (x = 0-2, M = Mn, Co, Ni): A new family of high electrode potential cathodes for the sodium-ion battery

机译：混合钙钛矿化合物Na_X（Fe_（1/2）M_（1/2））（SO_4）_2（x = 0-2，M = Mn，Co，Ni）的第一性原理研究：高电极电位的新家族钠离子电池的阴极

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摘要

Natural abundance of sodium and its similar behavior to lithium triggered recent extensive studies of cost-effective sodium-ion batteries (SIBs) for large-scale energy storage systems. A challenge is to develop electrode materials with a high electrode potential, specific capacity and a good rate capability. In this work we propose mixed eldfellite compounds Na-5(Fe1/2M1/2)(SO4)(2) (x = 0-2, M = Mn, Co, Ni) as a new family of high electrode potential cathodes of SIBs and present their material properties predicted by first-principles calculations. The structural optimizations show that these materials have significantly small volume expansion rates below 5% upon Na insertion/desertion with negative Na binding energies. Through the electronic structure calculations, we find band insulating properties and hole (and/or electron) polaron hoping as a possible mechanism for the charge transfer. Especially we confirm the high electrode voltages over 4 V with reasonably high specific capacities. We also investigate the sodium ion mobility by estimating plausible diffusion pathways and calculating the corresponding activation barriers, demonstrating the reasonably fast migrations of sodium ions during the operation. Our calculation results indicate that these mixed eldfellite compounds can be suitable materials for high performance SIB cathodes.
机译：钠的自然丰度及其与锂的相似行为引发了对用于大型能量存储系统的具有成本效益的钠离子电池（SIB）的近期广泛研究。挑战是开发具有高电极电势，比容量和良好的倍率能力的电极材料。在这项工作中，我们提出混合方铁矿化合物Na-5（Fe1 / 2M1 / 2）（SO4）（2）（x = 0-2，M = Mn，Co，Ni）作为SIBs高电极电位阴极的新系列并介绍通过第一性原理计算预测的材料特性。结构优化表明，在Na插入/脱除后，这些材料的Na结合能为负时，其体积膨胀率均低于5％。通过电子结构计算，我们发现带绝缘性能和空穴（和/或电子）极化子跳跃是电荷转移的可能机制。特别是，我们确认了具有合理较高比容量的4 V以上的高电极电压。我们还通过估计可能的扩散途径并计算相应的活化屏障来研究钠离子的迁移率，从而证明在操作过程中钠离子的合理快速迁移。我们的计算结果表明，这些混合的长钙钛矿化合物可以用作高性能SIB阴极的合适材料。

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  • 来源
    《Journal of power sources》 |2018年第28期|375-382|共8页
  • 作者

    Ri Gum-Chol; Choe Song-Hyok; Yu Chol-Jun;

  • 作者单位

    Kim Il Sung Univ, Fac Mat Sci, Dept Computat Mat Design, Taesong Dist, Pyongyang, South Korea;

    Kim Il Sung Univ, Fac Mat Sci, Dept Computat Mat Design, Taesong Dist, Pyongyang, South Korea;

    Kim Il Sung Univ, Fac Mat Sci, Dept Computat Mat Design, Taesong Dist, Pyongyang, South Korea;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Sodium-ion battery; Cathode; Eldfellite; Electrode potential; First-principles calculations;

    机译：钠离子电池;阴极;钙铁矿;电极电位;第一性原理计算;

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