Abstract 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.

中文翻译：

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基于第一性原理研究的二氧化硫分子在 Ni 掺杂和 Pd 掺杂石墨烯上的吸附

摘要 在本研究中，基于第一性原理，使用密度泛函理论 (DFT) 分析和研究了 SO2 在本征石墨烯 (IG)、Ni 掺杂石墨烯 (NiG) 和 Pd 掺杂石墨烯 (PdG) 上的吸附。通过对吸附能、键长、键角、电荷转移、DOS、PDOS和前沿分子轨道的分析，可以证明NiG和PdG比IG具有优异的SO2吸附性能。由于 PDOS 中峰的强烈重叠和能隙的明显减小，PdG 比 NiG 具有更好的 SO2 吸附性能。特别是双 SO2 在 NiG 和 PdG 上的稳定吸附意味着 Ni 或 Pd 掺杂具有实用价值。因此，本文的研究为SO2的检测提供了一个可行的方向。