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- W4313367582 endingPage "120919" @default.
- W4313367582 startingPage "120919" @default.
- W4313367582 abstract "Ionic liquids (ILs) are a promising class of materials because of their unique properties such as high electrochemical stability window and intrinsic conductive nature, which are desirable in the development of high-performance electrolytes for energy storage applications. However, the strong Coulombic interactions between cation and anion, which contributes to the high viscosity of the ILs, are the main bottleneck in their applications as electrolytes. Weakly coordinated anions-based ILs are a class of electrolytes with high degree of charge delocalization, which leads to weak ionic interactions and improves the ionic transport. Here, we have performed molecular dynamics simulations and density functional theory calculations of imidazolium and ammonium-based ionic liquids in different Na+ mole fractions comprising the weakly coordinated fluoroalkoxyaluminate anion ([Al(Ohfip)4]−). The results have shown that the 0.8-scaled OPLS-AA based force field predicted the transport properties of neat systems with good accuracy. The Na+-[anion] pair structural and lifetime analysis suggest that the fluoroalkoxyaluminate promotes lower lifetimes and facilitates the mobility of Na+ in these systems. Although the cations provided similar transport and structural results for Na+, the theoretical electrochemical stability windows of the ammonium-derived ILs exhibited values above 5.0 eV, which indicates good performance for energy storage applications." @default.
- W4313367582 created "2023-01-06" @default.
- W4313367582 creator A5009350451 @default.
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- W4313367582 date "2023-01-01" @default.
- W4313367582 modified "2023-09-30" @default.
- W4313367582 title "Fluoroalkoxyaluminate-based ionic liquids as electrolytes for sodium-ion batteries" @default.
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- W4313367582 doi "https://doi.org/10.1016/j.molliq.2022.120919" @default.
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