Quantum mechanical insight into the Li‐ion conduction mechanism for solid polymer electrolytes,Journal of Polymer Science

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Quantum mechanical insight into the Li‐ion conduction mechanism for solid polymer electrolytes
Journal of Polymer Science ( IF 3.9 ) Pub Date : 2020-11-07 , DOI: 10.1002/pol.20200686
He Zhou ₁ , Rongmei Zhao ₂ , Yao Xiao ₃ , Li Feng _{1,

2} , Yibin Yang ₁ , Lixia Bao ₁ , Jiliang Wang ₁

Affiliation

Ion transport in polymeric electrolytes (PEs) has been studied for approximately a half century, yet the ion conduction mechanism in the PEs is not fully understood. Herein, we report a new approach to understand the ion migration process in poly (ethylene oxide)/Lithium bis(trifluoromethane sulphonyl) imide (PEO/LiTFSI) and poly (ethylene oxide)/Lithium bis(oxalate) borate (PEO/LiBOB) electrolytes based on quantum mechanics. The results show that the coefficient of determination (R²) obtained from the new model exceeds 0.99 for all the PEs, which is far higher than these obtained from the well‐known Arrhenius and Vogel‐Tammann‐Fulcher (VTF) equations. The wavelength (λ_Li+) of Li‐ion migrations or the distance between the occupied site and the neighboring partially‐occupied site is the most crucial factor to affect the ionic conductivity of PEs. The higher the λ_Li+, the better the ionic conductivity. The maximum λ_Li+ value of the PEs approximates angstrom order of magnitude. The developed ion conduction model opens an avenue to design PEs with a higher ionic conductivity.

中文翻译：

固体高分子电解质锂离子传导机理的量子力学见解

聚合物电解质（PEs）中的离子传输已经研究了大约半个世纪，但尚未完全了解PEs中的离子传导机理。在这里，我们报告了一种新的方法来了解聚（环氧乙烷）/双（三氟甲烷磺酰）酰亚胺锂（PEO / LiTFSI）和聚（环氧乙烷）/双（草酸）硼酸锂（PEO / LiBOB）中的离子迁移过程基于量子力学的电解质。结果表明，从新模型获得的所有PE的测定系数（R ²）均超过0.99，远高于从著名的Arrhenius和Vogel-Tammann-Fulcher（VTF）方程获得的测定系数。波长（λLi ₊锂离子迁移或占位点与相邻的部分被占位点之间的距离是影响PE离子电导率的最关键因素。较高的λ_李+，更好的离子导电性。PE的最大λLi ₊值近似为埃量级。发达的离子传导模型为设计具有更高离子传导性的PE开辟了道路。

更新日期：2020-12-15

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