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首页> 外文期刊>Advanced energy materials >Origins of Bistability and Na Ion Mobility Difference in P2-and O3-Na2/3Fe2/3Mn1/3O2 Cathode Polymorphs
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Origins of Bistability and Na Ion Mobility Difference in P2-and O3-Na2/3Fe2/3Mn1/3O2 Cathode Polymorphs

机译：P2-和O3-Na2 / 3Fe2 / 3Mn1 / 3O2阴极多晶型物的双稳态和钠离子迁移差异的起源

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摘要

Transition metal layered oxides are promising cathode materials for sodium-ion batteries. Phase transitions involving different stacking sequences of the oxide layers often plague the electrochemistry of these materials during cycling, which strongly impacts in their electrochemical performance. However, the underlying mechanisms of these processes remain elusive. Interestingly, P2- and O3-Na2/3Fe2/3Mn1/3O2 phases are the first transition metal layered oxide polymorphs that have been synthesized with exactly the same composition. This offers unprecedented access to the study of bistability in these systems as well as isolates the effect of local structure on Na ion mobility. Here, first-principles calculations and experiments are combined to unveil the physical origin of such bistability and identify important differences in Na ion diffusion between these two phases. It has been found that electrostatic interactions between oxide layers control the bistable nature of P2 and O3 phases. It is also put forward that the interlayer distance between oxide layers may be a useful descriptor to rationalize the relative stability of other P and O phases in general. Furthermore, this study tracks down to the molecular level the differences regarding Na ion mobility in P2- and O3-Na2/3Fe2/3Mn1/3O2 by computing activation energies and estimating diffusion coefficients.
机译：过渡金属层状氧化物是有希望的钠离子电池正极材料。涉及氧化物层的不同堆叠顺序的相变通常在循环过程中困扰这些材料的电化学，这极大地影响了它们的电化学性能。但是，这些过程的潜在机制仍然难以捉摸。有趣的是，P2-和O3-Na2 / 3Fe2 / 3Mn1 / 3O2相是合成的具有完全相同组成的第一过渡金属层氧化物多晶型物。这为这些系统中双稳态的研究提供了前所未有的途径，并隔离了局部结构对钠离子迁移率的影响。在这里，第一性原理计算和实验相结合，揭示了这种双稳性的物理起源，并确定了这两个相之间Na离子扩散的重要差异。已经发现，氧化物层之间的静电相互作用控制P 2和O 3相的双稳态性质。还提出，氧化物层之间的层间距离通常可以用来合理化其他P和O相的相对稳定性。此外，这项研究通过计算活化能和估计扩散系数，将分子水平上的钠离子在P2-和O3-Na2 / 3Fe2 / 3Mn1 / 3O2中的迁移率追踪到分子水平。

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  • 来源
    《Advanced energy materials》 |2017年第1期|1601477.1-1601477.9|共9页
  • 作者

    Katcho Nebil A.; Carrasco Javier; Saurel Damien; Gonzalo Elena; Han Man; Aguesse Frederic; Rojo Teofilo;

  • 作者单位

    CIC Energigune, Alava Technol Pk C Albert Einstein 48, Minano 01510, Alava, Spain;

    CIC Energigune, Alava Technol Pk C Albert Einstein 48, Minano 01510, Alava, Spain;

    CIC Energigune, Alava Technol Pk C Albert Einstein 48, Minano 01510, Alava, Spain;

    CIC Energigune, Alava Technol Pk C Albert Einstein 48, Minano 01510, Alava, Spain;

    CIC Energigune, Alava Technol Pk C Albert Einstein 48, Minano 01510, Alava, Spain;

    CIC Energigune, Alava Technol Pk C Albert Einstein 48, Minano 01510, Alava, Spain;

    CIC Energigune, Alava Technol Pk C Albert Einstein 48, Minano 01510, Alava, Spain|Univ Pais Vasco UPV EHU, Dept Quim Inorgan, POB 664, Bilbao 48080, Spain;

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