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.

通过利用密度泛函理论计算，研究了石墨烯和掺杂有B，Si和N表面的石墨烯去除Pb原子的功效。结果表明，原始石墨烯表面上单个Pb原子的结合能为-0.71 eV，从Pb到表面的电荷转移为0.42电子。在B掺杂的石墨烯（-1.46 eV）和Si掺杂的石墨烯（-2.37 eV）的表面上，结合能力得到了显着提高，电子转移了1.48和1.92。由于Pb和掺杂表面之间的电荷转移可忽略不计，N掺杂石墨烯的结合能为吸热（+0.42 eV）。结合键距介绍，分析和讨论了Pb和原始之间强烈的键合性质以及掺杂的石墨烯结构，