Nature and Evolution of Electronic Structure of Graphene Oxide: A First-Principles Perspective

In this work, we investigate structural, electronic and chemical properties of graphene oxide wth varying degree of oxidation and different ratios between hydroxyls and epoxies groups. From first-principles methods based upon density functional theory, we observe how the projected density of states (PDOS) vary in these materials, and how the Fukui functions for nucleophilic and electrophilic attacks behave with the oxidation variation. The chemical reactivities of these 2D materials were studied for applications in graphene oxide functionalizations for emerging technologies in renewable energy and environment.