Computer simulation studies of nanoporous carbon-based electrochemical capacitors

Summary Among the various techniques that are used for understanding the operation of electrochemical energy storage devices, computer simulations are now playing a key role. In the case of electrochemical capacitors, the main driving force is the adsorption of ions at the surface of a nanoporous electrode, so that the most widespread simulation technique is molecular dynamics, which gives access to a microscopic picture. Here, we review the most recent advances in the elucidation of charging mechanisms for a wide range of electrode geometries, ranging from slit to amorphous nanopores. We also discuss the impact of surface functionalization, doping and oxidation on the performance of electrochemical devices as predicted using such computer simulation techniques. Finally, we provide a few perspectives on the difficulties that still need to be overcome for fully understanding the complex systems, which are used in electrochemical devices.