Analysis of lithium ion transport mechanism in zwitterion-type ionic liquids

Abstract

We have demonstrated the intermolecular interactions between ImiZILs and LiTFSIs in order to investigate the unique thermal transition of their mixtures and the mechanism of lithium ion conduction. The hydrogen bonding interactions between imidazolium ring of ImiZIL and TFSI anion of LiTFSI as well as the electrostatic interactions between sulfonate groups of ImiZIL and lithium ions of LiTFSI were analyzed by theoretical and experimental methods by using density functional theory (DFT), two-dimensional infrared correlation spectroscopy (2D IR COS), differential scanning calorimetry (DSC), temperature gravimetry analysis (TGA), and $^{13}C$ nuclear magnetic resonance (NMR). Simulative and experimental investigations delineated herein open new insights into a deep understanding of fundamental transporting phenomenon related to intermolecular interactions as well as the development of highly sensitive and complex IL-based systems such as electrolytes, catalytic reactions, molecular separation, surface functionalization of nanoparticle, or sensing devices.