Adsorption of SO2 molecule on Ni-doped and Pd-doped graphene based on first-principle study

In this study SO2 adsorption on intrinsic graphene (IG), Ni-doped graphene (NiG) and Pd-doped graphene (PdG) has been analyzed and studied using density functional theory (DFT) based on first principles. By analyzing the adsorption energy, bond length, bond angle, charge transfer, DOS, PDOS and frontier molecular orbitals, it can be proved that NiG and PdG have excellent SO2 adsorption performance than IG. PdG has better SO2 adsorption performance than NiG thanks to the strong overlapping of peaks in PDOS and the obvious reduction of energy gap. In particular, the stable adsorption of double SO2 on NiG and PdG means that Ni or Pd doping has practical value. Therefore, the study in this paper provides a feasible direction to the detection of SO2.