Adsorption of O3, SO2 and NO2 molecules on the surface of pure and Fe-doped silicon carbide nanosheets: A computational study

Farmanzadeh, Davood; Ardehjani, Nastaran Askari

doi:10.1016/j.apsusc.2018.08.150

Cited by 33 publications

(18 citation statements)

References 45 publications

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“…Compared to inert graphene, monolayer SiC is chemically more active, and it has abundant active sites for adsorption. 2D SiC can be utilized for chemical sensing such as humidity sensors [ 98 ], gas sensors [ 100 , 101 ] and adsorbents [ 102 ] for detecting and absorbing hazardous gases. For instance, Sun et al demonstrated the ability of SiC nanosheet to quickly detect acetone, ethanol, methanol, and ammonia at a temperature of 500 °C [ 100 ].…”

Section: Device Applicationsmentioning

confidence: 99%

“…For instance, Sun et al demonstrated the ability of SiC nanosheet to quickly detect acetone, ethanol, methanol, and ammonia at a temperature of 500 °C [ 100 ]. Fermanzadeh et al used SiC nanomaterials as an absorbent to capture harmful gases such as ozone, nitrogen dioxide, and sulfur dioxide [ 102 ]. SiC nanosheets can also be used to fabricate high temperature hydrogen sensors [ 101 ].…”

Section: Device Applicationsmentioning

confidence: 99%

“…The fast sensing property may be related to the reduced thickness which results in fast electron transfer. The sensing and absorbing properties of 2D silicon carbide material and related devices can further be improved via doping and appropriate substitutional impurities in the nanosheet [ 98 , 100 , 102 ]. For instance, SiC nanosheets demonstrated much better performance as a gas absorbent after doping them with Fe [ 102 ].…”

Section: Device Applicationsmentioning

confidence: 99%

“…The sensing and absorbing properties of 2D silicon carbide material and related devices can further be improved via doping and appropriate substitutional impurities in the nanosheet [ 98 , 100 , 102 ]. For instance, SiC nanosheets demonstrated much better performance as a gas absorbent after doping them with Fe [ 102 ]. Silicon carbide nanosheets are also useful for several important catalysis reactions including oxygen reduction reaction (ORR) in fuel cells, and NO reduction [ 103 , 104 , 105 , 106 ].…”

Section: Device Applicationsmentioning

confidence: 99%

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Two-Dimensional Silicon Carbide: Emerging Direct Band Gap Semiconductor

Chabi

Kadel

2020

Nanomaterials

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As a direct wide bandgap semiconducting material, two-dimensional, 2D, silicon carbide has the potential to bring revolutionary advances into optoelectronic and electronic devices. It can overcome current limitations with silicon, bulk SiC, and gapless graphene. In addition to SiC, which is the most stable form of monolayer silicon carbide, other compositions, i.e., SixCy, are also predicted to be energetically favorable. Depending on the stoichiometry and bonding, monolayer SixCy may behave as a semiconductor, semimetal or topological insulator. With different Si/C ratios, the emerging 2D silicon carbide materials could attain novel electronic, optical, magnetic, mechanical, and chemical properties that go beyond those of graphene, silicene, and already discovered 2D semiconducting materials. This paper summarizes key findings in 2D SiC and provides insight into how changing the arrangement of silicon and carbon atoms in SiC will unlock incredible electronic, magnetic, and optical properties. It also highlights the significance of these properties for electronics, optoelectronics, magnetic, and energy devices. Finally, it will discuss potential synthesis approaches that can be used to grow 2D silicon carbide.

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Section: Device Applicationsmentioning

confidence: 99%

Section: Device Applicationsmentioning

confidence: 99%

Section: Device Applicationsmentioning

confidence: 99%

Section: Device Applicationsmentioning

confidence: 99%

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Two-Dimensional Silicon Carbide: Emerging Direct Band Gap Semiconductor

Chabi

Kadel

2020

Nanomaterials

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“…There are many research groups focusing on SO 2 gas sensor due to its toxicity (Farmanzadeh and Ardehjani, 2018;Li Q. et al, 2018;Nagarajan and Chandiramouli, 2018;Khan et al, 2019;Zhou et al, 2019). The Occupational Safety and Health Administration (OSHA) permissible exposure limit (PEL) for SO 2 is 5 ppm.…”

Section: Introductionmentioning

confidence: 99%

Sulfur Dioxide (SO2) Detection Using Composite of Nickel Benzene Carboxylic (Ni3BTC2) and OH-Functionalized Single Walled Carbon Nanotubes (OH-SWNTs)

et al. 2020

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Intermolecular Interactions between Nitrosourea and Polyoxometalate compounds

et al. 2022

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Herein, the aim of this work was to investigate the intermolecular interactions between polyoxometalate (POMs) as a drug-delivery system with nitrosourea at different sites: CH 3, COOH, NH 2, NO 2 and OCH 3 using density functional theory (DFT) at the M062X/LanL2DZ level of theory. The result showed that, the lowest bond lengths recorded for the adsorbate and the nanocage were 1.40Å, 1.64Å, 1.40Å and 1.57Å for NU/ POM(CH 3 ), NU/POM(NH 2 ), NU/POM(NO 2 ) and NU/POM(OCH 3 ) respectively. The NU/POM(NO 2 ) system had the highest adsorption energy in the three phases: À 32.039, À 26.95, and À 29.38 kcal/mol for gas, solvent, and benzene respectively and the lowest was shown in NU/POM(OCH 3 ) with À 14.10, À 10.33, À 12.29 kcal/mol. The energy gap was found to be the highest in NU/POM(NO 2 ) with 5.061eV followed by NU/POM and NU/ POM(COOH) 4.020eV and 4.003eV respectively. It has been clearly shown that NU/POM(NO 2 ) density peak in the Highest occupied molecular orbital and Lowest unoccupied molecular orbital (HOMO/LUMO) plot was above 5 and this go in line with the electronic properties possessing a stable nature. In the NBO analysis, after adsorption of the nitrosourea (NU), the NU/ POM(NO 2 ) system recorded the highest energy with 1309.42 kcal/mol and the lowest in NU/POM(OCH 3 ) with 921.75 kcal/mol. The system with NO 2 possess more stability, chemical hardness, electrophilicity index and strong interactions. It has a better surface interaction than other compounds found in Nitrosourea.

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Adsorption of O3, SO2 and NO2 molecules on the surface of pure and Fe-doped silicon carbide nanosheets: A computational study

Cited by 33 publications

References 45 publications

Two-Dimensional Silicon Carbide: Emerging Direct Band Gap Semiconductor

Two-Dimensional Silicon Carbide: Emerging Direct Band Gap Semiconductor

Sulfur Dioxide (SO2) Detection Using Composite of Nickel Benzene Carboxylic (Ni3BTC2) and OH-Functionalized Single Walled Carbon Nanotubes (OH-SWNTs)

Intermolecular Interactions between Nitrosourea and Polyoxometalate compounds

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