Adsorption of radon on transition metal functionalized graphene monolayer with external effects

Abstract

The noble gas radon (Rn) is radioactive and can gravely harm the human body. As a result, capturing and dealing with Rn gas is an important task, in terms of radiation protection. The large specific surface area of graphene renders it a potential candidate for gas adsorption applications. Along these lines, in this work, theoretical calculations based on the density functional theory were presented to systematically explore the adsorption properties of Rn on transition metal (TM) functionalized graphene monolayer. The adsorption energies of Rn atoms on the functional graphene were estimated up to −0.873 eV, according to our computed results. The increase in the concentration of Rn atoms and the ambient temperature led to a reduction in the adsorption energy of Rn on the surface. To effectively control the adsorption characteristics, electric field and stress were externally added. The calculation results showed that a negative electric field and proper deformation could significantly improve the adsorption of Rn to TM functionalized graphene. In this work, it was demonstrated that TM functionalized graphene could be successfully used as an adsorber of Rn atoms with promising results. In addition, the adsorption properties can be controlled and enhanced under the application of an external field, as well as a stress load, which is of great significance for application in radiation protection.