Design of electrode and electrolyte materials for energy storage applications

Abstract

This project addresses the development and investigation of both electrolyte and electrode components for energy storage applications. Molecular dynamics and DFT techniques are a powerful method for the development and study of new materials. Three distinct topics are proposed: one focuses on improving properties of electrolyte, as ionic liquids or aqueous electrolytes, by altering the composition, constituent ions, molar fractions, and aqueous and organic mixtures. A second one, focuses on increasing supercapacitor yield by employing 2D materials with exclusive properties to provide an enhanced electrode response. And a third, aim the computational investigation of the corrosion mechanism at the electrode-electrolyte interface, based on the voltage induced in different modified graphene electrodes. (AU)