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

Zhang, Hongping; Luo, Xin; Hong-tao, Song; Lin, Xiaoyan; Li, Xiong; Tang, Youhong

doi:10.1016/j.apsusc.2014.08.141

Cited by 140 publications

(38 citation statements)

References 33 publications

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“…11 Among the other transition metals, [12][13][14][15] Fe atoms are also considered to be effective dopants to improve the catalytic and gas sensing properties of graphene. [16][17][18] Although, the choice of this non-noble metal as a dopant is mainly motivated by its low cost, Fe atoms can perform as good as noble metal atoms (such as Pt-atoms) in terms of improving the sensitivity of graphene, as was revealed in recent first-principles calculations. 16,17 Since the changes in the resistivity after the gas molecule absorbtion is the main output of solid-state sensors, a fundamental understanding of the electronic transport properties of graphene under these conditions enables the utilization of the full potential of graphene for practical applications.…”

Section: Introductionmentioning

confidence: 99%

“…41 Other transition metals, such as Fe, Co, Ni and Cu, are also known to increase the sensitivity and selectivity of graphene based sensors for gas detection. 16,[41][42][43][44] In the present work, we use density functional theory (DFT) in combination with the nonequilibrium Green's function formalism to study the electronic transport response of zig-zag graphene nanoribbons 45,46 doped with Fe atom and its effect on adsorption of a carbon dioxide (CO 2 ) molecule, which is one of the major greenhouse gases. Capturing, storing and converting CO 2 has become a major problem due to present climate changes.…”

Section: Introductionmentioning

confidence: 99%

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CO2 adsorption on Fe-doped graphene nanoribbons: First principles electronic transport calculations

et al. 2016

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Decoration of graphene with metals and metal-oxides is known to be one of the effective methods to enhance gas sensing and catalytic properties of graphene. We use density functional theory in combination with the nonequilibrium Green’s function formalism to study the conductance response of Fe-doped graphene nanoribbons to CO2 gas adsorption. A single Fe atom is either adsorbed on graphene’s surface (aFe-graphene) or it substitutes the carbon atom (sFe-graphene). Metal atom doping reduces the electronic transmission of pristine graphene due to the localization of electronic states near the impurities. The reduction in the transmission is more pronounced in the case of aFe-graphene. In addition, the aFe-graphene is found to be less sensitive to the CO2 molecule attachment as compared to the sFe-graphene system. Pristine graphene is also found to be less sensitive to the molecular adsorption. Since the change in the conductivity is one of the main outputs of sensors, our findings will be useful in developing graphene-based solid-state gas sensors.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

CO2 adsorption on Fe-doped graphene nanoribbons: First principles electronic transport calculations

et al. 2016

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“…Later both experimental and theoretical studies proved that the sensitivity of graphene based gas sensors can be enhanced significantly by introducing dopants such as boron, nitrogen, phosphorus, gallium, chromium, manganese, silicon, sulphur, etc., and defects [119][120][121][122][123][124]. The introduction of dopants into the crystal structure and defects into the basal plane modifies the physical, chemical and electrical properties of graphene, that could be tailored for improving the sensitivity and selectivity of graphene based gas sensors [125].…”

Section: Graphenementioning

confidence: 99%

Two-Dimensional Materials for Sensing: Graphene and Beyond

Varghese²,

et al. 2015

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Two-dimensional materials have attracted great scientific attention due to their unusual and fascinating properties for use in electronics, spintronics, photovoltaics, medicine, composites, etc. Graphene, transition metal dichalcogenides such as MoS2, phosphorene, etc., which belong to the family of two-dimensional materials, have shown great promise for gas sensing applications due to their high surface-to-volume ratio, low noise and sensitivity of electronic properties to the changes in the surroundings. Two-dimensional nanostructured semiconducting metal oxide based gas sensors have also been recognized as successful gas detection devices. This review aims to provide the latest advancements in the field of gas sensors based on various two-dimensional materials with the main focus on sensor performance metrics such as sensitivity, specificity, detection limit, response time, and reversibility. Both experimental and theoretical studies on the gas sensing properties of graphene and other two-dimensional materials beyond graphene are also discussed. The article concludes with the current challenges and future prospects for two-dimensional materials in gas sensor applications. OPEN ACCESSElectronics 2015, 4 652

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“…Another DFT study revealed increase in the sensitivity of graphene to H2S molecule when doped with aluminium (Al) and gallium (Ga), due to the chemisorptions of H2S on these doped graphene with relatively large adsorption energies and small binding distances [3]. It was also found that graphene modified with transition metals such as calcium (Ca), cobalt (Co) and iron (Fe) show much higher sensing affinities towards H2S molecule [9,10]. Platinum (Pt)-doped graphene has also been studied as a promising adsorbent for H2S detection, owing to the significantly enhanced interactions between graphene and H2S on doping with Pt from the DFT calculations [10].…”

Section: Introductionmentioning

confidence: 99%

“…It was also found that graphene modified with transition metals such as calcium (Ca), cobalt (Co) and iron (Fe) show much higher sensing affinities towards H2S molecule [9,10]. Platinum (Pt)-doped graphene has also been studied as a promising adsorbent for H2S detection, owing to the significantly enhanced interactions between graphene and H2S on doping with Pt from the DFT calculations [10]. Theoretical calculations have predicted the application of graphene modified with Al, Si, Ga, Fe, Ca, Co, and Pt dopants as good sensors for the detection of H2S.…”

Section: Introductionmentioning

confidence: 99%

DFT Based Simulation of H2S Gas Sensing Properties of Doped Graphene

Varghese¹,

Swaminathan²,

Singh³

et al. 2017

Proceedings of the 2nd World Congress on New Technologies

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-The interactions of P-and S-doped graphene sheets with H2S molecule are investigated based on density functional theory based simulations to analyze the reactivity of these doped graphenes towards H2S. The energetically favourable adsorption configurations of H2S on doped graphene sheets are determined and adsorption energies are calculated. Our results indicate that the structural properties of doped graphene sheets are not influenced much by the adsorption of H2S. The results from charge distribution analysis, electronic band structures and density of states of H2S adsorbed on the doped graphene sheets show that the interactions between H2S and doped graphene sheets does not induce any significant changes in the electronic properties of P-and S-doped graphene.

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

Cited by 140 publications

References 33 publications

CO2 adsorption on Fe-doped graphene nanoribbons: First principles electronic transport calculations

CO2 adsorption on Fe-doped graphene nanoribbons: First principles electronic transport calculations

Two-Dimensional Materials for Sensing: Graphene and Beyond

DFT Based Simulation of H2S Gas Sensing Properties of Doped Graphene

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