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

doi:10.1016/j.apsusc.2014.08.141

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 journal › Article › peer-review

140 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	511-516
Number of pages	6
Journal	Applied Surface Science
Volume	317
DOIs	https://doi.org/10.1016/j.apsusc.2014.08.141
Publication status	Published - 30 Oct 2014

Keywords

DFT
Fe-doped graphene
Hydrogen sulfide

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10.1016/j.apsusc.2014.08.141

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title = "DFT study of adsorption and dissociation behavior of H2S on Fe-doped graphene",

abstract = " 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. ",

keywords = "DFT, Fe-doped graphene, Hydrogen sulfide",

author = "Hongping Zhang and Xuegang Luo and Hongtao Song and Xiaoyan Lin and Xiong Lu and Youhong Tang",

year = "2014",

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doi = "10.1016/j.apsusc.2014.08.141",

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journal = "Applied Surface Science",

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T1 - DFT study of adsorption and dissociation behavior of H2S on Fe-doped graphene

AU - Zhang, Hongping

AU - Luo, Xuegang

AU - Song, Hongtao

AU - Lin, Xiaoyan

AU - Lu, Xiong

AU - Tang, Youhong

PY - 2014/10/30

Y1 - 2014/10/30

N2 - 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.

AB - 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.

KW - DFT

KW - Fe-doped graphene

KW - Hydrogen sulfide

UR - http://www.scopus.com/inward/record.url?scp=84908211747&partnerID=8YFLogxK

U2 - 10.1016/j.apsusc.2014.08.141

DO - 10.1016/j.apsusc.2014.08.141

M3 - Article

SN - 0169-4332

VL - 317

SP - 511

EP - 516

JO - Applied Surface Science

JF - Applied Surface Science

ER -

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

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