Atomistic simulation of the interaction of an electrolyte with graphite nanostructures in perspective supercapacitors

An electrical double layer at the interface between an aqueous electrolyte solution and a carbon electrode has been investigated. In order to estimate the capacitive properties of such a system and to reveal the main factors affecting its properties, quantum molecular dynamics simulation of the electrical double layer has been performed numerically using the density-functional theory. The capacitive properties have been estimated and the prevailing effect of the electron-hole plasma of the carbon electrode on the capacity of the system has been revealed.