Enhance the fluorination activity of graphene via the interfacial interaction from Ni(1 1 1) substrate

Abstract The functionalization of graphene will render it with novel properties through modifying its chemical, structural and electronic properties, and therefore it has been intensively investigated. As one effective method to enhance the surface activity of graphene, fluorination of graphene with chemical controllability and topographical uniformity is highly desirable yet grandly challenging. In this study, the density functional theory calculations have been carried out to investigate the fluorination activity of graphene on Ni(1 1 1) and graphite. The results indicate that the interfacial interaction between graphene and Ni(1 1 1) can remarkably enhance the binding energies of F atoms on graphene via the intensive charge transfer between C atoms and Ni atoms. The atomic stacking of graphene and top layer of Ni(1 1 1) has a remarkable influence on the binding energies of F atoms, and the C atoms at the hollow sites of Ni(1 1 1) are more likely to be fluorinated. In addition, due to the confinement from Ni(1 1 1), the crystalline structure and corrugation of graphene are well preserved after the fluorination. As for the case of graphene on graphite, its fluorination activity is similar to monolayer graphene. Moreover, the fluorination activity of graphene on Ni(1 1 1) was found to be layer-dependent, namely being reduced as a result of the attenuation of the interfacial interaction from Ni(1 1 1) with the increasing of graphene layers.