Abstract:
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.
