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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Long-Range Ion-Ordering in Salt-Concentrated Lithium-Ion Battery Electrolytes: A Combined High-Energy X-ray Total Scattering and Molecular Dynamics Simulation Study
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Long-Range Ion-Ordering in Salt-Concentrated Lithium-Ion Battery Electrolytes: A Combined High-Energy X-ray Total Scattering and Molecular Dynamics Simulation Study

机译：盐浓缩锂离子电池电解质中的远程离子排序：高能X射线总散射和分子动力学模拟研究

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Herein, we report on a structural study for characterizing unique solution structures in the salt-concentrated electrolytes, which are promising new lithium (Li)-ion battery electrolytes. A combination of high-energy X-ray total scattering (HEXTS) experiments with all-atom molecular dynamics (MD) simulations was performed on the salt-concentrated electrolytes that were based on Li bis(trifluoromethanesulfonyl)amide (LiTFSA) and N,N-dimethylformamide (DMF). The radial distribution functions obtained from the HEXTS and MD approaches were in good agreement in the current LiTFSA/DMF solutions. We found that in the local structure: (1) the Li-ions were coordinated with both the DMF molecules and the TFSA anions in the concentrated solutions and (2) specific Li+center dot center dot center dot Li+ correlations were present in the radial distribution function over the r range of 3 angstrom-15 angstrom. The Li+center dot center dot center dot Li+ correlations originated from the extended multiple Li-ion complexes, that is, polymerized [Lit(+)center dot center dot center dot TFSA(-)center dot center dot center dot Li+](n) complexes so that they were highly structurally ordered. We concluded that this type of an ion-ordered structure plays a crucial role in the electrochemical stability and the ion-conducting mechanism, resulting in a unique LIB performance employing these salt-concentrated electrolytes.
机译：在此，我们报告了在盐浓缩电解质中表征独特溶液结构的结构研究，这是具有新的锂（Li）电池电解质的含盐电解质。对基于Li Bis（三氟甲磺酰基）酰胺（LITFSA）和N，N，N，N，N，N的高能X射线总散射（MD）模拟的高能量X射线总散射（MD）模拟的组合。对盐浓缩的电解质进行 - 二甲基甲酰胺（DMF）。从Hexts和MD方法获得的径向分布函数在当前LITFSA / DMF解决方案中非常一致。我们发现，在局部结构中：（1）利用DMF分子和浓缩溶液中的TFSA阴离子协调，（2）特定Li +中心点中心点中心点Li +相关性在径向中存在在3 Angstrom-15 Angstrom的R范围内分配功能。 Li +中心点中心点中心点Li +来自延伸的多锂离子复合物的相关性，即聚合[LIT（+）中心点中心点中心点TFSA（ - ）中心点中心DOT中心点LI +]（n ）复合体使它们在结构上有高度结构上序。我们得出结论，这种类型的离子有序结构在电化学稳定性和离子导电机构中起着至关重要的作用，导致采用这些盐浓缩电解质的独特的Lib性能。

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