Proceedings of nanoGe Fall Meeting 2018 (NFM18)
DOI: https://doi.org/10.29363/nanoge.nfm.2018.202
Publication date: 6th July 2018
Among many other applications, room temperature ionic liquids (ILs) are used as electrolytes for storage and energy conversion devices. In this context, rechargeable batteries are extended and useful devices to store energy. Since their discovery in 1970s, Li-ion batteries have become popular energy storage solutions and nowadays represent a promising alternative to conventional devices. The increasing requirements and power of these batteries, and disadvantages such as degradation or high flammability, make essential the search of alternative materials. Thanks to the high abundancy of Na as a raw material, Na-ion batteries have attracted intense attention as potential candidates for the replacement of Li-ion batteries. Other alternatives to Li-ion batteries based on multivalent metal cations are emerging in recent years. The ability of these metal species to transfer more than one electron can be useful to obtain faster charge rates. In this work, we investigate at microscopic level the structural and dynamical properties of 1-methyl-1-butyl-pyrrolidinium bis(trifluoromethanesulfonyl) imide [C4PYR]+[Tf2N]- IL-based electrolytes for metal-ion batteries. We carried out molecular dynamics simulations of electrolytes mainly composed of [C4PYR]+[Tf2N]- IL with the addition of Mn+-[Tf2N]- metal salt (M = Li+, Na+, Ni2+, Zn2+, Co2+, Cd2+, and Al3+, n = 1, 2, and 3) dissolved in the IL. The addition of low salt concentration lowers the charge transport and conductivity of the electrolytes. This effect is due to the strong interaction of the metal cations with the [Tf2N]- anions, which allows for molecular aggregation between them. We analyze how the conformation of the [Tf2N]- anions surrounding the metal cations determine the charge transport properties of the electrolyte. We found two main conformations based on the size and charge of the metal cation: monodentate and bidentate (number of oxygen atoms of the anion pointing to the metal atoms). The microscopic local structure of the Mn+-[Tf2N]- aggregates influences the microscopic charge transport as well as the macroscopic conductivity of the total electrolyte.
Acknowledgements. The research leading to these results has received funding from the Andalucía Region (FQM-1851).
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