In the current study, we employed density functional theory (DFT) calculations to probe the adsorption properties of methylmercaptan (MM), as a toxic gas that could be harmful to human health and environment, with carbon graphene, Ni-decorated, and Pt-decorated graphene. After full optimization of all structures, the obtained results demonstrated that, pristine graphene has a low capacity for adsorbing MM molecules with the adsorption energy of −0.022 KJ/mol while decorating it with nickel and then platinum increases the adsorption energy to −472.8 and −357 KJ/mol for Ni-graphene/MM and Pt-graphene/MM structures, respectively. Furthermore, DOS (density of state) calculations and Mulliken charge analyses were done to consider the electronic properties of the simulated systems. The obtained results revealed stronger adsorption and more transferred charge between MM and both decorated graphene sheets compared to MM/graphene system and the Ni atom has more potential to raise the MM adsorption capacity of graphene than Pt.

中文翻译：

---

使用 Ni 和 Pt 修饰的石墨烯去除甲硫醇污染：从头算 DFT 研究

在目前的研究中，我们采用密度泛函理论 (DFT) 计算来探测甲硫醇 (MM) 作为一种可能对人类健康和环境有害的有毒气体，与碳石墨烯、Ni 装饰和 Pt-装饰石墨烯。对所有结构进行充分优化后，所得结果表明，原始石墨烯对MM分子的吸附能力较低，吸附能为-0.022 KJ/mol，而用镍和铂修饰后，吸附能增加到-472.8和- Ni-石墨烯/MM 和 Pt-石墨烯/MM 结构分别为 357 KJ/mol。此外，还进行了 DOS（状态密度）计算和马利肯电荷分析，以考虑模拟系统的电子特性。