Evaluations of Highly Stable Derivatives of Polycyanated Tricyclic[10]annulene Anions as Efficient Halogen-Free Electrolyte for Lithium- and Sodium-Ion Batteries.

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL
Mrinal Kanti Si, Yuta Hori, Yasuteru Shigeta
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Abstract

Polycyanated tricyclic[10]annulene and the benzene derivatives, namely polycyanated Rees hydrocarbons, exhibit properties of organic superacids in the gas phase because they generate highly stable anions after deprotonation. Stable anions can prospectively be used as electrolytes in lithium- and sodium-ion batteries (LIBs and NIBs, respectively). This study investigates the stability of polycyanated benzo-fused tricyclic[10]annulene anion and polycyanated tricyclic[10]annulene anion and discusses their potential as halogen-free electrolytes in LIBs and NIBs using density functional theory calculations. The calculated energy for binding of an electron to the polycyanated Rees hydrocarbon anions in the gas phase is larger than that of recently developed, efficient, halogen-free electrolytes. The binding energy of Li+ and Na+ with the polycyanated Rees hydrocarbon anions is smaller than that of the electrolyte B12H12 2-, as well as the currently used electrolytes, but is comparable to that of the electrolytes B12(CN)12 2- and CB11(CN)12 2-. The present calculations suggest that polycyanated Rees hydrocarbon anions can be used as halogen-free electrolytes in LIBs and NIBs. This study paves the way for the synthesis of stable anions derived from organic superacids with potential applications as halogen-free electrolytes in metal-ion batteries.

高稳定性多氰化三环[10]阴离子衍生物作为锂钠离子电池高效无卤素电解质的评价。
多氰化三环[10]环烯及其苯衍生物,即多氰化稀土烃,在气相中表现出有机超强酸的性质,因为它们在脱质子后产生高度稳定的阴离子。稳定阴离子有望用作锂离子电池和钠离子电池(分别为lib和nib)的电解质。本研究考察了多氰化苯并熔三环[10]阴离子和多氰化三环[10]阴离子的稳定性,并利用密度泛函理论计算讨论了它们在lib和nib中作为无卤电解质的潜力。计算出的电子在气相中与多氰化稀土烃阴离子的结合能比最近开发的高效无卤电解质的结合能要大。Li+和Na+与多氰化稀土烃阴离子的结合能比电解质B12H122-和目前使用的电解质的结合能小,但与电解质B12(CN)122-和CB11(CN)122-的结合能相当。计算结果表明,多氰化的稀土烃阴离子可作为lib和nib的无卤电解质。该研究为从有机超强酸中合成稳定的阴离子铺平了道路,具有在金属离子电池中作为无卤电解质的潜在应用前景。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Chemphyschem
Chemphyschem 化学-物理:原子、分子和化学物理
CiteScore
4.60
自引率
3.40%
发文量
425
审稿时长
1.1 months
期刊介绍: ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.
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