An Analytical Model for Adsorption and Diffusion of Atoms/Ions on Graphene Surface

Abstract

Theoretical investigations are made on adsorption and diffusion of atoms/ions on graphene surface based on an analytical continuous model. An atom/ion interacts with every carbon atom of graphene through a pairwise potential which can be approximated by the Lennard‐Jones (L‐J) potential. Using the Fourier expansion of the interaction potential, the total interaction energy between the adsorption atom/ion and a monolayer graphene is derived. The energy‐distance relationships in the normal and lateral directions for varied atoms/ions, including gold atom (Au), platinum atom (Pt), manganese ion (Mn2+), sodium ion (Na1+), and lithium‐ion (Li1+), on monolayer graphene surface are analyzed. The equilibrium position and binding energy of the atoms/ions at three particular adsorption sites (hollow, bridge, and top) are calculated, and the adsorption stability is discussed. The results show that H‐site is the most stable adsorption site, which is in agreement with the results of other literatures. What is more, the periodic interaction energy and interaction forces of lithium‐ion diffusing along specific paths on graphene surface are also obtained and analyzed. The minimum energy barrier for diffusion is calculated. The possible applications of present study include drug delivery system (DDS), atomic scale friction, rechargeable lithium‐ion graphene battery, and energy storage in carbon materials.