▎ 摘　　要

The efficacy of graphene and graphene doped with B, Si and N surfaces for the removal of Pb atom is examined by utilising density functional theory calculations. The results show that the binding energy of a single Pb atom on pristine graphene surface is-0.71 eV with the charge transfer of 0.42 electros from Pb to the surface. There is a significant enhancement observed in the binding on the surfaces of B-doped graphene (-1.46 eV) and Si-doped graphene (-2.37 eV) with the transfer of 1.48 and 1.92 electrons to their respective surfaces. The binding energy for the N-doped graphene is endothermic (+0.42 eV) due to negligible charge transfer between the Pb and the doped surface. The intense binding nature between Pb and pristine as well as the doped graphene structures is introduced, analysed and discussed in terms of bond distances, binding energies, Bader charges and electronic structures.