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

•Fe-doped and Pt-doped graphene can significantly improve the interactions between H2S and graphene.•The location of S had an important role in the interactions between H2S and Fe-doped graphene.•The influence of FeS distance can be very weak in a certain range and H2S can be dissociated into S and...

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Bibliographic Details
Published in:Applied surface science 2014-10, Vol.317, p.511-516
Main Authors: Zhang, Hong-ping, Luo, Xue-gang, Song, Hong-tao, Lin, Xiao-yan, Lu, Xiong, Tang, Youhong
Format: Article
Language:English
Subjects:
Adsorption
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Density functional theory
DFT
Electron density
Exact sciences and technology
Fe-doped graphene
Graphene
Hydrogen sulfide
Iron
Mathematical analysis
Physics
Surface chemistry
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Summary:•Fe-doped and Pt-doped graphene can significantly improve the interactions between H2S and graphene.•The location of S had an important role in the interactions between H2S and Fe-doped graphene.•The influence of FeS distance can be very weak in a certain range and H2S can be dissociated into S and H2. 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.
ISSN:0169-4332
1873-5584
DOI:10.1016/j.apsusc.2014.08.141