Atomistic Simulation of the Interaction of an Electrolyte with Graphite Nanostructures in Perspective Supercapacitors
AV Lankin and GE Norman and VV Stegailov, HIGH TEMPERATURE, 48, 837-845 (2010).
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.
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