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

Hongping Zhang, Xuegang Luo, Hongtao Song, Xiaoyan Lin, Xiong Lu, Youhong Tang

    Research output: Contribution to journalArticlepeer-review

    133 Citations (Scopus)


    Understanding the interaction mechanisms of hydrogen sulfide (H 2 S) 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 H 2 S 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 H 2 S gas molecules with graphene, as well as Pt-doped graphene. The location of the sulfur atom is important in the interactions between H 2 S and Fe-doped graphene. The influence of the FeS distance can be very weak within a certain distance, as simulated in this study.

    Original languageEnglish
    Pages (from-to)511-516
    Number of pages6
    JournalApplied Surface Science
    Publication statusPublished - 30 Oct 2014


    • DFT
    • Fe-doped graphene
    • Hydrogen sulfide


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