Theoretical studies on adsorption and migration of atoms/ions on the surface of boron, nitrogen and boron nitride doped graphene

Based on the Lennard-Jones potential function, a theoretical model of atoms/ions interaction with finite-size (doped) graphene is presented to investigate the mechanical behaviors of atoms/ions adsorption and migration on the surface of finite-size boron, nitrogen and boron nitride doped graphene. The results show that boron, nitrogen and boron nitride doping can change the interaction between atoms/ions and graphene, and the type, position and domain size of doping elements have significant effects on the adsorption sites and adsorption energy of atoms/ions. The stable adsorption sites, adsorption heights and adsorption energy of atoms/ions on the surface of doped graphene can be controlled by regulating the doping elements. Meanwhile, boron, nitrogen and boron nitride doping can affect the energy period and energy barrier of atoms/ions migration on graphene surface. The proper design of boron, nitrogen and boron nitride doping position, size and distribution can effectively control the atom/ion migration behavior on graphene surface. This research work can provide a theoretical reference for atoms/ions carriers, molecular sieves and ion battery electrodes based on doped graphene and graphene heterostructures.