Adsorption and energy storage characteristics of ionic liquids in porous zeolite-templated carbon materials

The energy storage capacity of supercapacitors is closely related to the capacity of their electrode materials to adsorb electrolytes. Porous zeolite-templated carbon (ZTC) materials are a type of porous carbon material with a well-defined spatial structure and are thus promising electrode materials. This study utilizes molecular dynamics simulations to compare the ion number density and charge density distributions of the [EMI][BF4] 4 ] ionic liquid for various ZTC materials, while also examining the ion adsorption characteristics for different electrode charges. Parameters such as the degree of confinement (DOC) and the charge compensation per carbon (CCpC) are introduced to represent the ion adsorption and charge storage capacity of the materials, with a higher DOC indicating a greater number of encapsulated ions and a higher CCpC indicating a more efficient charge storage. The findings suggest that materials with a larger pore size tend to exhibit increased ion adsorption. However, many CCpC adsorption sites that can store more charge are then found in positions with a smaller DOC. This work unveils the ion adsorption characteristics of ZTC materials in charged electrode and presents the differential capacitance curves of various materials, thereby providing a theoretical foundation for the utilization of ZTC materials as electrodes in supercapacitors.