Modeling galvanostatic charge–discharge of nanoporous supercapacitors

Abstract Molecular modeling has been considered indispensable in studying the energy storage of supercapacitors at atomistic level. The constant potential method (CPM) allows electric to be kept uniform electrode, which is essential for a realistic description charge repartition and dynamics process supercapacitors. However, previous CPM studies have limited potentiostatic mode. Although widely adopted experiments, galvanostatic mode rarely investigated simulations because lack effective methods. Here we develop approach simulating charge–discharge under potential. We show that, nanoporous electrodes, this can capture experimentally consistent It also delineate, molecular scale, hysteresis ion adsorption–desorption during charging discharging. This thus enables further accurate physics electrochemistry supercapacitor dynamics.