Faradaic processes beyond Nernst's law: Density functional theory assisted modelling of partial electron delocalisation and pseudocapacitance in graphene oxides

Abstract

The study of electron delocalisation in oxygen atom segregated zones in graphene, aided by the first-principles density functional theory, has revealed extra energy bands of ≥2 eV wide around the Fermi level, predicting Faradaic charge storage occurring in a wide range of potentials, which disagrees with Nernst's law but accounts well for the so called pseudocapacitance of heteroatom-modified graphene based electrode materials in supercapacitors.