Adsorption properties of fission gases Xe and Kr on pristine and doped graphene: A first principle DFT study

The adsorption of radioactive fission gases Xe and Kr on pristine/doped graphene is an interesting topic in the context of nuclear waste management. Previous experimental and computational studies about Xe/Kr adsorption on graphene were limited to only on pristine graphene. The doping by hetero atom changes the electronic properties of graphene and creates active sites in the lattice. Based on first principle calculations, we suggest specific doped graphenes for efficient sorption of noble gases.189