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 Ptdecorated 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 betweenMMand 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.
