B-doping makes the carbon nanocones sensitive towards NO molecules

Baei, Mohammad T.; Peyghan, Ali Ahmadi; Bagheri, Zargham; Tabar, Mohammad Bigdeli

doi:10.1016/j.physleta.2012.11.006

Cited by 109 publications

(18 citation statements)

References 27 publications

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“…Several types of C–C bonds were observed in the SWCNTs with different bond lengths of 1.40–2.44 Å (bonds shared between two hexagons) and 1.44 Å (the bond shared between a hexagon and pentagon), which were comparable with other studies 62 . The Ni–O bond length of 2.10 Å was in agreement with the earlier results (2.08 Å) 63 .…”

Section: Resultssupporting

confidence: 90%

Electro-catalytic amplified sensor for determination of N-acetylcysteine in the presence of theophylline confirmed by experimental coupled theoretical investigation

Keyvanfard

Karimi-Maleh

Karimi

et al. 2021

Sci Rep

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The 1,l/-bis(2-phenylethan-1-ol)ferrocene, 1-butyl-3-methylimidazolium hexafluoro phosphate (BMPF6) and NiO-SWCNTs were used to modify carbon paste electrode (BPOFc/BMPF6/NiO-SWCNTs/CPE), which could act as an electro-catalytic tool for the analysis of N-acetylcysteine in this work. The BPOFc/BMPF6/NiO-SWCNTs/CPE with high electrical conductivity showed two completely separate signals with oxidation potentials of 432 and 970 mV for the first time that is sufficient for the determination of N-acetylcysteine in the presence of theophylline. The BPOFc/BMPF6/NiO-SWCNTs/CPE showed linear dynamic ranges of 0.02–300.0 μM and 1.0–350.0 μM with the detection limit of ~ 8.0 nM and 0.6 μM for the measurement of N-acetylcysteine and theophylline, respectively. In the second part, understanding the nature of interaction, quantum conductance modulation, electronic properties, charge density, and adsorption behavior of N-acetylcysteine on NiO–SWCNTs surface from first-principle studies through the use of theoretical investigation is vital for designing high-performance sensor materials. The N-acetylcysteine molecule was chemisorbed on the NiO–SWCNTs surface by suitable adsorption energies (− 1.102 to − 5.042 eV) and reasonable charge transfer between N-acetylcysteine and NiO–SWCNTs.

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Section: Resultssupporting

confidence: 90%

Electro-catalytic amplified sensor for determination of N-acetylcysteine in the presence of theophylline confirmed by experimental coupled theoretical investigation

Keyvanfard

Karimi-Maleh

Karimi

et al. 2021

Sci Rep

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“…We used GaussSum [17] software to draw the density of state (DOS) diagram. Based on previous studies, B3LYP is used for nanostructures and it exhibits high performance in the field [18][19][20].…”

Section: Methodsmentioning

confidence: 99%

BCl3 Adsorption on Pristine, S-Doped, and Cr-Doped Graphynes: A DFT Study

Derakhshandeh¹

2021

Preprint

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The adsorption of boron trichloride (BCl3) was explored onto pristine, S-doped, and Cr-doped graphyne through density functional theory computations. The interaction of BCl3 with pristine graphyne was weak and, thus, this sheet cannot be used as a sensor. Although S-doping strengthens the interaction, the S-doped sheet cannot still be used as a sensor. However, the reactivity and sensitivity of the sheet are significantly increased toward BCl3 by replacing the C atom of graphyne with the transition metal Cr. The HOMO-LUMO gap of Cr-doped graphyne reduces from 2.18 to 1.38 eV following the adsorption of BCl3, which significantly increases the electrical conductivity. Thus, the great change in the conductivity can be converted into an electronic signal, indicating that Cr-doped graphyne may be a promising sensor for BCl3. Also, its work function is considerably decreased by the adsorption process, indicating that it can also work as a work function-type sensor for BCl3 detection.

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“…Also, the surface reactivity at hydrogenation site H S3 always possesses the highest dipole moment, followed by H S1 and H S2 sites. The highest surface reactivities at disclination angles 60˚, 120˚, 180˚, 240˚ and 300˚ are found to be 10 Also, the surface reactivity of mono-hydrogenated BNNCs at three different hydrogenation sites H S1 , H S2 and H S3 for each disclination angels n × 60˚ (n = 1 to 5), are studied. The hydrogen atom can be adsorbed on boron atom (named Type1) or can be adsorbed on nitrogen atom (named Type2).…”

Section: Surface Reactivity Of Mono-hydrogenated Cncs and Bnncsmentioning

confidence: 98%

“…At the same line, one of the most important applications of CNCs (representing the fifth allotropic form of carbon) is hydrogen storage. Hydrogen storage on CNCs has been explored theoretically [1]- [10] and experimentally [11]- [13]. In addition, the fabrication of CNCs has attracted attention because of their mechanical stability and sharp tip structures [14] [15].…”

Section: Introductionmentioning

confidence: 99%

The Surface Reactivity of Pure and Monohydrogenated Nanocones Formed from Graphene Sheets

El-Barbary¹,

Kamel²,

Eid³

et al. 2015

Graphene

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A systematic computational study of surface reactivity for pure and mono-hydrogenated carbon nanocoes (CNCs) formed from graphene sheets as functions of disclination angle, cone size and hydrogenation sites has been investigated through density functional (DFT) calculations and at the B3LYP/3-21G level of theory. Five disclination angles (60˚, 120˚, 180˚, 240˚ and 300˚) are applied and at any disclination angle four structures with different sizes are studied. For comparison, pure and mono-hydrogenated boron nitride nanocones (BNNCs) with disclination angles 60˚, 120˚, 180˚, 240˚ and 300˚ are also investigated. The hydrogenation is done on three different sites, H S1 (above the first neighbor atom of the apex atoms), H S2 (above one atom of the apex atoms) and H S3 (above one atom far from the apex atoms). Our calculations show that the highest surface reactivity for pure CNCs and BNNCs at disclination angles 60˚, 180˚ and 300˚ is 23.50 Debye for B41N49H10 cone and at disclination angles 120˚ and 240˚ is 15.30 Debye for C94H14 cone. For mono-hydrogenated CNCs, the highest surface reactivity is 22.17 Debye for C90H10-H S3 cone at angle 300˚ and for mono-hydrogenated BNNCs the highest surface reactivity is 28.97 Debye for B41N49H10-H S1 cone when the hydrogen atom is adsorbed on boron atom at cone angle 240˚.

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B-doping makes the carbon nanocones sensitive towards NO molecules

Cited by 109 publications

References 27 publications

Electro-catalytic amplified sensor for determination of N-acetylcysteine in the presence of theophylline confirmed by experimental coupled theoretical investigation

Electro-catalytic amplified sensor for determination of N-acetylcysteine in the presence of theophylline confirmed by experimental coupled theoretical investigation

BCl3 Adsorption on Pristine, S-Doped, and Cr-Doped Graphynes: A DFT Study

The Surface Reactivity of Pure and Monohydrogenated Nanocones Formed from Graphene Sheets

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