A multi-scale circuit model bridges molecular modeling and experimental measurements of conductive metal–organic framework supercapacitors

A multi-scale model is crucial for combining experiments and simulations to reveal the energy storage mechanism. As novel electrode materials, conductive metal–organic frameworks (c-MOFs) provide an ideal platform for understanding the energy storage process in supercapacitors. However, the prevailing circuit models lack consideration of the distinctive transmission path of c-MOFs, which hinders accurate descriptions of c-MOF supercapacitors. By proposing a concept for representing the c-MOF electrode as a crystal–matrix electrode according to the crystallinity, we developed a universal multi-scale circuit model considering crystal shape and porosity to describe the impedance and capacitance of c-MOF electrodes. For supercapacitors with c-MOF electrodes and ionic liquid electrolytes, results predicted from the new multi-scale circuit model, based on microscale parameters obtained from molecular dynamics simulations, demonstrate quantitative agreement with experimental data for electrodes with different crystallinities.