Molecular dynamics study of fluorosulfonyl ionic liquids as electrolyte for electrical double layer capacitors.

The development of high-performance supercapacitors is an important goal in the field of energy storage. Ionic liquids (ILs) are promising electrolyte materials for efficient energy storage in supercapacitors, because of the high stability, low volatility, and wider electrochemical stability window than traditional electrolytes. However, ILs-based supercapacitors usually show a relatively lower power density owing to the inherent viscosity-induced low electrical conductivity. Fluorosulfonyl ILs have aroused much attention in energy storage devices due to its low toxicity and excellent stability. Here, we propose that structural modification is an effective way to improve the energy storage performance of fluorosulfonyl ILs through the classical molecular dynamics (MD) method. Four fluorosulfonyl ILs with different sizes and symmetries were considered. Series of properties including conductivity, interface structure, and double-layer capacitance curves were systematically investigated. The results show that smaller size and more asymmetric structure can enhance self-diffusion coefficient and conductivity, and improve the electrochemical performance. Appropriate modification of the electrodes can further enhance the capacitive performance. Our work provides an opportunity to further understand and develop the fluorosulfonyl ILs electrolyte in supercapacitors.