Molecular dynamic study on the transport properties of ionic liquids in ZTC porous carbon materials

Abstract

The adsorption and diffusion behavior of ions within electrodes have a significant impact on the energy density and charging/discharging speed of supercapacitors. Zeolite-Templated Carbon (ZTC) material, a type of porous carbon material characterized by well-defined pore shape and spatial structure, is recognized as a promising electrode material owing to its numerous advantages. This study employs molecular dynamics simulations to investigate the diffusion and adsorption profiles of ionic liquids [EMI][BF4] in different types of ZTC materials as electrodes. Additionally, the effect of ion size, pore dimension, pore shape, and the properties of the adsorbed ions are discussed. The degree of confinement (DOC) and ion diffusivity are thoroughly analyzed to elucidate the transport behavior of ions within the ZTC pores. The results demonstrate that the diffusion coefficient and degree of confinement of ionic liquids predominantly depend on the anion size and the pore size of the porous carbon. Surprisingly, in certain cases, larger anions exhibit enhanced diffusion ability and adsorption effect. These findings unravel the underlying transport mechanism of ions in ZTC materials and provide valuable theoretical insights for the application of ZTC materials as electrodes in the field of supercapacitors.