Application of carbon nanostructures toward SO<sub>2</sub> and SO<sub>3</sub> adsorption: a comparison between pristine graphene and N-doped graphene by DFT calculations

Rad, Ali Shokuhi; Esfahanian, Mehri; Maleki, Sina; Gharati, Gelare

doi:10.1080/17415993.2015.1116536

Cited by 134 publications

(30 citation statements)

References 33 publications

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“…It has been produced on an industrial scale as a precursor to sulfuric acid. Adsorption of SO 3 on pristine graphene has been investigated previously by our group [15]. We found there is very weak adsorption of SO 3 on pristine graphene.…”

Section: Introductionsupporting

confidence: 55%

“…As mentioned in the section of introduction, the adsorption properties of both HF and SO 3 on the surface of pristine graphene were investigated before [15,32] and their relaxed structure were well discussed. For both analytes, pristine graphene revealed very low adsorption (-7.1 kJ/mol for HF and -9.1 kJ/mol for SO 3 , respectively).…”

Section: Resultsmentioning

confidence: 99%

“…The properties of graphene could be improved particularly by modification of its surface by doping and decoration of different hetro atoms [10][11][12][13]. In our recent study, we have reported the potential of N-doped graphene towards its interaction with boron [14], and SOx [15] and CO [16]. We documented that this modified surface is able to increase the adsorption properties of these compounds.…”

Section: Introductionmentioning

confidence: 99%

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DFT study of hydrogen fluoride and sulfur trioxide interactions on the surface of Pt-decorated graphene

Rad

2016

J Theor Appl Phys

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In this study, we investigate the adsorption properties of hydrogen florid (HF) and sulfur trioxide (SO 3 ) on the surface of platinum decorated graphene (PtG) using density functional theory. We found one optimized configuration for HF and two ones for SO 3 upon adsorption on the surface of PtG. Our result show significant adsorption on PtG with calculated energy adsorption of -73.6 (-54.2 BSSE) kJ/mol for HF at its only position and -172.4 (-144.8 BSSE) and -62.7 (-53.7 BSSE) kJ/mol for SO 3 at its two positions; P1 and P2, respectively), whereas there is weak physisorption of these analytes on pristine graphene (PG). Results of charge analyses reveled interesting net charge transfer; while the direction of charge is from HF to PtG, reverse direction is found for SO 3 for its two configurations. To deep understand the concept of adsorption properties, we used orbital analyses including density of states for interaction of mentioned analytes on the surface of PtG.

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Section: Introductionsupporting

confidence: 55%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

DFT study of hydrogen fluoride and sulfur trioxide interactions on the surface of Pt-decorated graphene

Rad

2016

J Theor Appl Phys

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“…Research is carried out extensively not only to design new materials but also to enhance the properties of the existing materials through structural modifications. Recently, we have demonstrated enhanced adsorption properties of nitrogen [7][8], aluminum [9][10][11][12][13] and platinum [14,15] doped graphene over the pristine graphene.…”

Section: Introductionmentioning

confidence: 99%

Ni adsorption on Al12P12 nano-cage: A DFT study

Rad

Ayub

2016

Journal of Alloys and Compounds

107

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“…In indoor places, NO 2 emission mainly stems from cigarette smoke, kerosene heaters, and stoves. Therefore, optimal removal of these harmful molecules is an important subject to human health and environmental protection [24]. In this study, the interaction of NO x molecules with TiO 2 /MoS 2 nanocomposites has been investigated by density functional theory (DFT) computations.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study of the adsorption of NOx on TiO2/MoS2 nanocomposites: a comparison between undoped and N-doped nanocomposites

Abbasi

Sardroodi

2016

J Nanostruct Chem

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First-principle calculations within density functional theory were performed to investigate the interactions of NO and NO 2 molecules with TiO 2 /MoS 2 nanocomposites. Given the need to further comprehend the behavior of the NO x molecules positioned between the TiO 2 nanoparticle and MoS 2 monolayer, we have geometrically optimized the complex systems consisting of the NO x molecule oriented at appropriate positions between the nanoparticle and MoS 2 monolayer. The structural properties, such as bond lengths, bond angles, adsorption energies and Mulliken population analysis, and the electronic properties, including the density of states and molecular orbitals, were also analyzed in detail. The results indicate that the interactions between NO x molecules and N-doped TiO 2 in TiO 2 -N/MoS 2 nanocomposites are stronger than those between gas molecules and undoped TiO 2 in TiO 2 /MoS 2 nanocomposites, which reveal that the N-doping helps to strengthen the interaction of toxic gas molecules with hybrid TiO 2 /MoS 2 nanocomposites. The N-doped TiO 2 / MoS 2 nanocomposites have higher sensing capabilities than the undoped ones, and the interaction of NO x molecules with N-doped nanocomposites is more favorable in energy than the interaction with undoped nanocomposites. Therefore, the obtained results also present a theoretical basis for the potential application of TiO 2 /MoS 2 nanocomposite as an extremely sensitive gas sensor for NO and NO 2 molecules. Graphical AbstractKeywords Density functional theory Á NO x Á TiO 2 /MoS 2 nanocomposite Á Density of States Á Adsorption

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Application of carbon nanostructures toward SO₂ and SO₃ adsorption: a comparison between pristine graphene and N-doped graphene by DFT calculations

Cited by 134 publications

References 33 publications

DFT study of hydrogen fluoride and sulfur trioxide interactions on the surface of Pt-decorated graphene

DFT study of hydrogen fluoride and sulfur trioxide interactions on the surface of Pt-decorated graphene

Ni adsorption on Al12P12 nano-cage: A DFT study

Theoretical study of the adsorption of NOx on TiO2/MoS2 nanocomposites: a comparison between undoped and N-doped nanocomposites

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Application of carbon nanostructures toward SO2 and SO3 adsorption: a comparison between pristine graphene and N-doped graphene by DFT calculations

Cited by 134 publications

References 33 publications

DFT study of hydrogen fluoride and sulfur trioxide interactions on the surface of Pt-decorated graphene

DFT study of hydrogen fluoride and sulfur trioxide interactions on the surface of Pt-decorated graphene

Ni adsorption on Al12P12 nano-cage: A DFT study

Theoretical study of the adsorption of NOx on TiO2/MoS2 nanocomposites: a comparison between undoped and N-doped nanocomposites

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Application of carbon nanostructures toward SO₂ and SO₃ adsorption: a comparison between pristine graphene and N-doped graphene by DFT calculations