Electronic Structure and Adsorption Behavior of Non-Metallic Atoms and Aluminum Atoms on the Surface of Graphene: DFT Theoretical Calculation

Abstract

Graphene has been widely studied in many fields due to its excellent physical and chemical properties. In this paper, we focus on the electronic structure and adsorption behavior of Al atoms and X ([Formula: see text], N, Si, S) atoms co-adsorption on the surface of pure graphene and Al atom adsorption on the surface of X ([Formula: see text], N, Si, S) atoms-doped graphene systematically. The adsorption energy, adsorption distance, bond length, bond angle, and electronic structure were studied using density functional theory (DFT) theoretical calculation. The results show that the adsorption capacity of (Al, X) atoms co-adsorbed on the graphene surface is significantly improved compared to the Al atoms on the pure graphene surface. The adsorption energy of Al and B atoms co-adsorbed on the graphene surface is basically the same as that of Al atoms on the B-doped graphene surface. The calculation results also show that the adsorption capacity of Al atoms and X ([Formula: see text], Si, S) atoms co-adsorbed on the surface of graphene is better than that of Al atoms on the surface of graphene doped with X (X = N, Si, S) atoms. Compared with N atom and S atom-doped systems, the Si-doped graphene surface has a stronger adsorption capacity for Al atoms than pure graphene. However, due to the doping of N and S atoms, the adsorption capacity of Al atoms on the graphene surface is somewhat reduced. Our calculation results provide a theoretical basis for further selection of Al-based graphene composite materials.