Microscopic Simulations of Electrochemical Double-Layer Capacitors

Electrochemical double-layer capacitors (EDLCs) are devices allowing the storage or production of electricity. They function through the adsorption of ions from an electrolyte on high-surface-area electrodes and are characterized by short charging/discharging times and long cycle-life compared to batteries. Microscopic simulations are now widely used to characterize the structural, dynamical, and adsorption properties of these devices, complementing electrochemical experiments and in situ spectroscopic analyses. In this review, we discuss the main families of simulation methods that have been developed and their application to the main family of EDLCs, which include nanoporous carbon electrodes. We focus on the adsorption of organic ions for electricity storage applications as well as aqueous systems in the context of blue energy harvesting and desalination. We finally provide perspectives for further improvement of the predictive power of simulations, in particular for future devices with complex electrode compositions.

Automated summary

This review discusses the simulation methods and their applications in ion adsorption and uses cases of electrochemical double-layer capacitors (EDLCs), focusing on the storage of organic ions and blue energy harvesting and desalination in aqueous systems. The article also provides perspectives for improving the predictive power of simulations, particularly for future devices with complex electrode compositions.