Theoretical insights into the structures of graphene oxide and its chemical conversions between graphene

In this paper we review recent computational insights into the oxidation of graphene, the reduction of graphene oxide, and the molecular models and electronic structures of graphene oxide. First, we will set the stage by giving a brief overview of recent exciting experimental progresses in chemistry of graphite oxide and graphene oxide. Then, we will discuss computational efforts to understand oxidation mechanisms of graphene. Next, we will examine computational efforts to elucidate the molecular and electronic structures of graphene oxide. Further, we will interrogate the reduction mechanisms of graphene oxide. In the end, we provide a perspective how the computational and experimental efforts will converge on the chemistry of graphene oxide.