Surface Functionalization of Graphene (Chapter 11)

The nature of the chemical bonding (i.e., non-covalent versus covalent) with the graphene surface determines its kind of functionalization. In this chapter we focus mainly on the covalent interaction of atoms, molecules and functional groups with the graphene sheet. In particular, the interaction with hydrogen and oxygen, with reference also to graphane and graphene oxide, and some oxygen-containing small functional groups such as hydroxyl, epoxy and carboxyl is reviewed. Particular emphasis is given to the advances from theoretical/computational perspectives in the understanding of graphene chemistry and the route to its functionalization for different applications. Reference is given to different modeling approaches, making use of periodic (slab) or molecular (cluster) models. Accurate ab initio electronic-structure calculations as well as alternative approaches for larger scale calculations are mentioned.