Surface modification of graphene with functionalized carbenes and their applications in the sensing of toxic gases: a DFT study

Aldulaijan, Sarah; Ajeebi, Afnan M.; Jedidi, Abdesslem; Messaoudi, Sabri; Raouafi, Noureddine; Dhouib, Adnene

doi:10.1039/d3ra02557h

Cited by 7 publications

(3 citation statements)

References 60 publications

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“…This is to highlight that CNWs can be used to detect a variety of different gases, which can be useful in multi-gas sensing applications. Further improvement of the performance of CNW-based gas sensors presented in this work can be achieved through modification of the surface of CNWs [89,90], decoration of the walls with noble metals [24,91,92], and employing various doping mechanisms [93][94][95].…”

Section: Gas-sensing Propertiesmentioning

confidence: 99%

Carbon nanowall-based gas sensors for carbon dioxide gas detection

Zhumadilov,

Yerlanuly,

Parkhomenko

et al. 2024

Nanotechnology

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Carbon nanowalls (CNWs) have attracted significant attention for gas sensing applications due to their exceptional material properties such as large specific surface area, electric conductivity, nano- and/or micro-porous structure, and high charge carrier mobility. In this work, CNW films were synthesized and used to fabricate gas sensors for carbon dioxide (CO2) gas sensing. The CNW films were synthesized using an ICP PECVD method and their structural and morphological properties were characterized using Raman spectroscopy and electron microscopy. The obtained CNW films were used to fabricate gas sensors employing interdigitated gold (Au) microelectrodes. The gas sensors were fabricated using both direct synthesis of CNW films on interdigitated Au microelectrodes on quartz and also transferring presynthesized CNW films onto interdigitated Au microelectrodes on glass. The CO2 gas-sensing properties of fabricated devices were investigated for different concentrations of CO2 gas and temperature-ranges. The sensitivities of fabricated devices were found to have a linear dependence on the concentration of CO2 gas and increase with temperature. It was revealed that devices in which CNW films have a maze-like structure perform better compared to the ones that have a petal-like structure. A sensitivity value of 1.18% was obtained at 500 ppm CO2 concentration and 100 °C device temperature. The CNW-based gas sensors have the potential for the development of easy-to-manufacture and efficient gas sensors for toxic gas monitoring.

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Section: Gas-sensing Propertiesmentioning

confidence: 99%

Carbon nanowall-based gas sensors for carbon dioxide gas detection

Zhumadilov,

Yerlanuly,

Parkhomenko

et al. 2024

Nanotechnology

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“…By introducing chemical entities, such as functional groups or adsorbates (clusters, nanoparticles), the sensitivity and selectivity of the nanomaterials can be finely tuned. To the best of our knowledge there is no report dealing with functionalized BC 6 N nanosheets, although similar approaches are widely investigated for the covalent and noncovalent functionalization of pristine graphene [13][14][15][16][17]. Chemical modification of graphene surface by deposition of metal nanoparticles [18][19][20] or reactive intermediates such as nitrenes, carbenes and radicals [14,15,17,21] is an interesting venue to build sensitive sensors for gas detection.…”

Section: Introductionmentioning

confidence: 99%

Covalent surface modification of single-layer graphene-like BC₆N nanosheets with reactive nitrenes for selective ammonia sensing via DFT modeling

Baachaoui,

Hajlaoui,

Aoun

et al. 2024

Nanotechnology

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Novel graphene-like nanomaterials with a non-zero bandgap are important for the design of gas sensors. The selectivity toward specific targets can be tuned by introducing appropriate functional groups on their surfaces. In this study, we use first-principles simulations to investigate the covalent functionalization of single-layer graphitized BC6N with azides to yield aziridine-functionalized adducts and explore their possible use to realize ammonia sensors. First, we determine the most favorable sites for physical adsorption and chemical reaction of methylnitrene, arising from the decomposition of methylazide, onto a BC6N monolayer. Then, we examine the thermodynamics of the [1+2]–cycloaddition reaction of various phenylnitrenes and perfluorinated phenylnitrenes para-substituted with (R = CO2H, SO3H) groups, demonstrating a favorable energetics. We also monitor the effect of the functionalization on the electronic properties of the nanosheets via density of states (DOS) and band structure analyses. Finally, we test four dBC6N to gBC6N substrates in the sensing of ammonia. We show that, thanks to their hydrogen bonding capabilities, the functionalized BC6N can selectively detect ammonia, with interaction energies varying from –0.541 eV to –1.371 eV, even in presence of competing gas such as CO2 and H2O, as also confirmed by analyzing the change in the electronic properties and the values of recovery times near ambient temperature. Importantly, we model the conductance of a selected substrate alone and in presence of NH3 to determine its effect on the integrated current, showing that humidity and coverage conditions should be properly tuned to use HO3S-functionalized BC6N-based nanomaterials to develop selective gas sensors for ammonia.

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“…These findings contribute to the understanding of gas-sensing mechanisms and the design of novel graphene-based sensor platforms. 40,41 However, there is limited research focusing on graphene-based sensors for BTEX, which are of great urgency.…”

Section: Introductionmentioning

confidence: 99%

BTEX sensing potential of elemental-doped graphene: a DFT study

Zhang,

et al. 2023

Phys. Chem. Chem. Phys.

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Surface modification of graphene with functionalized carbenes and their applications in the sensing of toxic gases: a DFT study

Abstract: Enhancing gas sensor efficiency: DFT explores the potential of carbene-functionalized graphene.

Cited by 7 publications

References 60 publications

Carbon nanowall-based gas sensors for carbon dioxide gas detection

Carbon nanowall-based gas sensors for carbon dioxide gas detection

Covalent surface modification of single-layer graphene-like BC₆N nanosheets with reactive nitrenes for selective ammonia sensing via DFT modeling

BTEX sensing potential of elemental-doped graphene: a DFT study

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Surface modification of graphene with functionalized carbenes and their applications in the sensing of toxic gases: a DFT study

Abstract: Enhancing gas sensor efficiency: DFT explores the potential of carbene-functionalized graphene.

Cited by 7 publications

References 60 publications

Carbon nanowall-based gas sensors for carbon dioxide gas detection

Carbon nanowall-based gas sensors for carbon dioxide gas detection

Covalent surface modification of single-layer graphene-like BC6N nanosheets with reactive nitrenes for selective ammonia sensing via DFT modeling

BTEX sensing potential of elemental-doped graphene: a DFT study

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Product

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Covalent surface modification of single-layer graphene-like BC₆N nanosheets with reactive nitrenes for selective ammonia sensing via DFT modeling