Adsorption of acetyl halide molecules on the surface of pristine and Al-doped graphene: Ab initio study

Rad, Ali Shokuhi; Kashani, Omid Razaghi

doi:10.1016/j.apsusc.2015.07.113

Cited by 95 publications

(17 citation statements)

References 36 publications

(38 reference statements)

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“…In addition, other DFT studies have shown the ability of Al and Fedoped graphene for adsorption of several classes of pollutants such as p-nitrophenol [21], dioxane [22], acetyl halides [23], formaldehyde [24], transition metals [25], and small gas molecules (such as HCN, CO, SO 2 , N 2 O, etc) [26][27][28][29], among others; the doping of other nanostructures as C 3 N nanosheets has proven also to increase the adsorption strength of analites [30]. Note that the dopants in graphene are capable to decrease the structural work associated with the activation energies [31,32]; in addition, Al and Fe atoms improve the binding of the substrate with lone-pair containing adsorbates because they behave as Lewis acids, and these dopants show a low-cost and benign behavior with the environment [28].…”

Section: Introductionmentioning

confidence: 98%

Aluminum and iron doped graphene for adsorption of methylated arsenic pollutants

Cortés‐Arriagada

Toro–Labbé

2016

Applied Surface Science

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Section: Introductionmentioning

confidence: 98%

Aluminum and iron doped graphene for adsorption of methylated arsenic pollutants

Cortés‐Arriagada

Toro–Labbé

2016

Applied Surface Science

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“…The analysis of the band structure (Fig. 6b) shows that ferrocene adsorption does not significantly change the band structure of graphene because the Fermi level, shape, and position of the Dirac cone are not changed [24,33]. transfer values also support the reason for the unaltered band structure and electronic properties of graphene.…”

Section: Electronic Properties Of F/pri-gr F/o-gr and F/oh-grmentioning

confidence: 79%

“…Since its discovery, graphene has been chosen as a principle material towards adsorption and desorption processes because of its low dimensionality and large surface area to volume ratio [19]. Indeed, molecular adsorption on graphene has been the focus of copious theoretical [20][21][22][23] and experimental [24][25][26] investigations. Due to the physical π-π interaction with a number of chemical species, graphene can be appraised as an appropriate material for catalyst and sensors [27].…”

Section: Accepted Manuscriptmentioning

confidence: 99%

Adsorption mechanism of ferrocene molecule on pristine and functionalized graphene

Nigar

Wang

Imtiaz

et al. 2019

Applied Surface Science

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The adsorption behavior and stable geometries of ferrocene molecule on pristine, oxygen and hydroxyl functionalized graphene surfaces are investigated by using first principle density functional calculations based on the PBE-D2 method, which uses GGA-PBE functional with the incorporation of van der Waals (VDW) forces. Our calculations reveal that on all graphene substrates (pristine, oxygen and hydroxyl functionalized), the ferrocene molecule adsorbed with its molecular axis parallel to the surface. Oxygen and hydroxyl functionalized graphene systems have higher adsorption energies, higher charge transfer values and shorter adsorption heights as compared to the pristine graphene. It is concluded that sandwich type π-π interaction along with the van der Waals forces plays a major role in these adsorptions. The physisorption of ferrocene

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“…We used DFT for calculations due to its accuracy [16,[20][21][22]. TPy contains 26 atoms (12 carbon atoms, 11 hydrogen atoms, and 3 nitrogen atoms) with a total of 104 electrons.…”

Section: Methodsmentioning

confidence: 99%

First-principles study of terpyrrole as a potential hydrogen cyanide sensor: DFT calculations

2015

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The sensitivity of terpyrrole (TPy; used as a polypyrrole model) to toxic hydrogen cyanide (HCN) adsorption was studied by using DFT to perform geometry optimization and to calculate the adsorption energy of HCN on TPy as well as orbital properties. The interaction of terpyrrole with HCN was studied for different relative orientations of the molecules. The adsorption energy, charge analysis, and the density of states were used to evaluate the ability of TPy to sense HCN in these different relative orientations. The adsorption energy was calculated to be -3.9 and -3.1 kcal mol(-1) for two possible relative orientations. Frontier molecular orbitals and energies indicated that some hybridization occurs during the adsorption of HCN on TPy when the molecules have appropriate relative orientations, resulting in an increase in conductivity. Considering the changes in the HOMO-LUMO energy gap that were calculated to occur during HCN adsorption, it is clear that TPy is sensitive to HCN adsorption, suggesting that TPy has the potential to act as an HCN sensor. Graphical abstract HCN adsorption on TPy.

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Adsorption of acetyl halide molecules on the surface of pristine and Al-doped graphene: Ab initio study

Cited by 95 publications

References 36 publications

Aluminum and iron doped graphene for adsorption of methylated arsenic pollutants

Aluminum and iron doped graphene for adsorption of methylated arsenic pollutants

Adsorption mechanism of ferrocene molecule on pristine and functionalized graphene

First-principles study of terpyrrole as a potential hydrogen cyanide sensor: DFT calculations

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