Effect of Monovacancy Defects on Adsorbing of CO, CO&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt;, NO and NO&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt; on Carbon Nanotubes: First Principle Calculations

El-Barbary, A. A.; Babeer, Afaf M.

doi:10.4236/jsemat.2013.34039

Cited by 11 publications

(3 citation statements)

References 10 publications

(12 reference statements)

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“…5a and 5b). These results are in agreement with previous works where the adsorption of CO2 on pristine CNTs for other positions was calculated too [9], [23][24]. Table No. 2 Results of adsorption energy for pristine CNT (6,6) with different positions of the CO2 molecule.…”

Section: Adsorption Of Co2 On Pristine (66) Cntsupporting

confidence: 93%

Effect of doping with Al/B on the sensitivity of a metallic carbon nanotube to CO₂

Merlano

Garay

Pérez

et al. 2017

J. Phys.: Conf. Ser.

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Abstract. In this work the effect of doping with aluminum (Al) and boron (B) an armchair (6,6) carbon nanotube on its sensibility to carbon dioxide (CO2) for possible application in sensors of this gas was studied. Using firstprinciples calculations within the framework of the density functional theory (DFT), adsorption energies were obtained in the cases when the molecule is initially perpendicular to the surface of the nanotube, near the dopant atom, and located above a carbon atom of the nanotube, above a C-C bond, or directly above the center of a hexagon. It was found that doping with Al does not improve the adsorption of the molecule compared to the pristine nanotube. However, doping with B slightly favors the adsorption for some of the considered positions. The results suggest that B doping might be an acceptable option in the design and construction of nano devices for CO2 detection.

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Section: Adsorption Of Co2 On Pristine (66) Cntsupporting

confidence: 93%

Effect of doping with Al/B on the sensitivity of a metallic carbon nanotube to CO₂

Merlano

Garay

Pérez

et al. 2017

J. Phys.: Conf. Ser.

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“…All calculations were performed with the density functional theory as implemented within G03W package [26]- [29], using B3LYP exchange-functional and applying basis set 6 -31g (d,p). Pure carbon nanotubes ( ) The obtained diameters [30] and the adsorption energies of gas molecules on CNTs (E ads ) [31] are calculated from the following relations:…”

Section: Methodsmentioning

confidence: 99%

Effect of Tubular Chiralities and Diameters of Single Carbon Nanotubes on Gas Sensing Behavior: A DFT Analysis

El-Barbary¹,

Eid²,

Kamel³

et al. 2014

JSEMAT

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Using density functional theory, the adsorption of CO, CO2, NO and CO2 gas molecules on different chiralities and diameters of single carbon nanotubes is investigated in terms of energetic, electronic properties and surface reactivity. We found that the adsorption of CO and CO2 gas molecules is dependent on the chiralities and diameters of CNTs and it is vice versa for NO and NO2 gas molecules. Also, the electronic character of CNTs is not affected by the adsorption of CO and CO2 gas molecules while it is strongly affected by NO and NO2 gas molecules. In addition, it is found that the dipole moments of zigzag CNTs are always higher than the armchair CNTs. Therefore, we conclude that the zigzag carbon nanotubes are more preferred as gas sensors than the armchair carbon nanotubes, especially for detecting NO and NO2 gas molecules.

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“…NO 2 and NO are oxidising gasess; withdraw charge form nanotube structure 36,37 . NO and NO 2 , molecules have lesser activation energy as compared to CO, SO 2 , and NH 3 41,42 . Therefore, adsorption of NOx is preferred on the SWNT surface 43 .…”

Section: Gas Sensingmentioning

confidence: 99%

Highly Sensitive NO2 Detection and DMP Sensing at Room Temperature using Flexible SWNT Thick Film Sensor

et al. 2016

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Low cost; easy to fabricate and flexible single wall carbon nanotubes thick film resistor (SWNT-TFR) for detailed study of NO 2 detection is reported. SWNT-TFR was fabricated by vacuum filtration technique on flexible polycarbonate membrane. SWNT-TFR sensor shows selective response to NO 2 . The response increases from 1.47 per cent to 17.34 per cent by increasing the concentration of NO 2 from 0.2 ppm to 10 ppm. Different energy sources, thermal and UV were explored for achieving fast recovery of the SWNT-TFR sensor. The results showed that the gas sensor shows fast recovery in the presence of UV radiation. The calculated detection limit (DL) is less than 764 ppt for NO 2 . This work suggests the possibility to utilize SWNTs-TFR as extremely sensitive NO 2 sensor. We are also presenting sensing of Dimethyl methylphosphonate (DMMP), a simulant of chemical warfare agent sarin, using SWNT-TFR. The CNT based sensor gives repeatable response of ~2.7 per cent for 500 ppm of DMMP.

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Effect of Monovacancy Defects on Adsorbing of CO, CO<sub>2</sub>, NO and NO<sub>2</sub> on Carbon Nanotubes: First Principle Calculations

Cited by 11 publications

References 10 publications

Effect of doping with Al/B on the sensitivity of a metallic carbon nanotube to CO₂

Effect of doping with Al/B on the sensitivity of a metallic carbon nanotube to CO₂

Effect of Tubular Chiralities and Diameters of Single Carbon Nanotubes on Gas Sensing Behavior: A DFT Analysis

Highly Sensitive NO2 Detection and DMP Sensing at Room Temperature using Flexible SWNT Thick Film Sensor

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Effect of Monovacancy Defects on Adsorbing of CO, CO&lt;sub&gt;2&lt;/sub&gt;, NO and NO&lt;sub&gt;2&lt;/sub&gt; on Carbon Nanotubes: First Principle Calculations

Cited by 11 publications

References 10 publications

Effect of doping with Al/B on the sensitivity of a metallic carbon nanotube to CO2

Effect of doping with Al/B on the sensitivity of a metallic carbon nanotube to CO2

Effect of Tubular Chiralities and Diameters of Single Carbon Nanotubes on Gas Sensing Behavior: A DFT Analysis

Highly Sensitive NO2 Detection and DMP Sensing at Room Temperature using Flexible SWNT Thick Film Sensor

Contact Info

Product

Resources

About

Effect of Monovacancy Defects on Adsorbing of CO, CO<sub>2</sub>, NO and NO<sub>2</sub> on Carbon Nanotubes: First Principle Calculations

Effect of doping with Al/B on the sensitivity of a metallic carbon nanotube to CO₂

Effect of doping with Al/B on the sensitivity of a metallic carbon nanotube to CO₂