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

Chem Commun (Camb). 2017 Sep 25;53(75):10414-10417. doi: 10.1039/c7cc04344a. Epub 2017 Sep 7.

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.