DFT study of adsorption and dissociation behavior of H2S on Fe-doped graphene

Understanding the interaction mechanisms of hydrogen sulfide (H2S) with graphene is important in developing graphene-based sensors for gas detection and removal. In this study, the effects of doped Fe atom on interaction of H2S with graphene were investigated by density functional theory calculations. Analyses of adsorption energy, electron density difference, and density of states indicated that the doped Fe atom can significantly improve the interaction of H2S gas molecules with graphene, as well as Pt-doped graphene. The location of the sulfur atom is important in the interactions between H2S and Fe-doped graphene. The influence of the FeS distance can be very weak within a certain distance, as simulated in this study.