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In this study, the adsorption performances of graphene before and after modification to H 2 S and CH 4 molecules were studied using first principles with the density functional theory (DFT) method. The most stable adsorption configuration, the adsorption energy, the density of states, and the charge transfer are discussed to research the adsorption properties of intrinsic graphene (IG), Ni-doped graphene (Ni-G), vacancy defect graphene (DG), and graphene oxide (G-OH) for H 2 S and CH 4 . The weak adsorption and charge transfer of IG achieved different degrees of promotion by doping the Ni atom, setting a single vacancy defect, and adding oxygen-containing functional groups. It can be found that a single vacancy defect significantly enhances the strength of interaction between graphene and adsorbed molecules. DG peculiarly shows excellent adsorption performance for H 2 S, which is of great significance for the study of a promising sensor for H 2 S gas.

Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study