Tailoring physical properties of graphene: Effects of hydrogenation, oxidation, and grain boundaries by atomistic simulations

Graphene, a two-dimensional monolayer of carbon atoms in honeycomb structure, is a research hotspot in multidisciplinary due to its excellent physical properties. To further extend the applications of graphene, various strategies have been proposed to tailor its physical properties. Recently, our group has carried out systematically computational studies on modifying graphene, including hydrogenation, oxidation, and introduction of grain boundaries.

Both the hydrogenation and oxidation will convert sp² hybridized carbons into sp³ configurations, while formation of grain boundaries only makes the sp²carbon bonds distorted. Employing density functional theory calculations, structures, physical properties and applications of these modified graphene were explored, such as structural phase diagram, mechanical and electronic properties, and photocatalytic applications.

It turns out that many physical properties of graphene are tunable, endowing graphene promising applications in various fields. In this review article, we will generally summarize our recent works on the hydrogenated graphene, graphene oxide, and graphene grain boundaries.

This paper was originally published in Computational Materials 112, Part B, (2016) 527-546.