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Mohajeri, S., Noei, M., Molaei, N. (2017). Cyanogen, Methylacetylene, Hydroquinone, Ethylacetylene, Aniline, Pyrrole, and Ethanol Detection by Using BNNT: DFT Studies. Iranian Journal of Chemistry and Chemical Engineering (IJCCE), 36(5), 89-98.
Sahar Mohajeri; Maziar Noei; Nazanin Molaei. "Cyanogen, Methylacetylene, Hydroquinone, Ethylacetylene, Aniline, Pyrrole, and Ethanol Detection by Using BNNT: DFT Studies". Iranian Journal of Chemistry and Chemical Engineering (IJCCE), 36, 5, 2017, 89-98.
Mohajeri, S., Noei, M., Molaei, N. (2017). 'Cyanogen, Methylacetylene, Hydroquinone, Ethylacetylene, Aniline, Pyrrole, and Ethanol Detection by Using BNNT: DFT Studies', Iranian Journal of Chemistry and Chemical Engineering (IJCCE), 36(5), pp. 89-98.
Mohajeri, S., Noei, M., Molaei, N. Cyanogen, Methylacetylene, Hydroquinone, Ethylacetylene, Aniline, Pyrrole, and Ethanol Detection by Using BNNT: DFT Studies. Iranian Journal of Chemistry and Chemical Engineering (IJCCE), 2017; 36(5): 89-98.

Cyanogen, Methylacetylene, Hydroquinone, Ethylacetylene, Aniline, Pyrrole, and Ethanol Detection by Using BNNT: DFT Studies

Article 10, Volume 36, Issue 5 - Serial Number 85, Autumn 2017, Page 89-98  XML PDF (385.09 K)
Document Type: Research Article
Authors
Sahar Mohajeri email 1; Maziar Noei2; Nazanin Molaei3
1Department of Chemistry, Ardabil Branch, Islamic Azad University, Ardabil, I.R. IRAN
2Department of Chemistry, College of Chemical Engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, I.R. IRAN
3Department of Chemistry College of Chemistry, Omidiyeh Branch, Islamic Azad University, Omidiyeh, I.R. IRAN
Abstract
Electrical sensitivity of a Boron Nitride Nano Tube (BNNT) was examined toward hydroquinone (C6H4(OH)2), cyanogens (C2N2), methylacetylene (C3H4), ethylacetylene (C4H6), aniline (C6H5NH2), ethanol (C2H5OH), pyrrole (C4H5N), molecules by using Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d) level of theory. In considering the dsorption energy (Ead) of those molecules on the BNNT are sequenced: C6H5NH2(Ead= -47.55kcal/mol)> C4H5N (Ead=-26.66kcal/mol) >C2H5OH(Ead= -25.91kcal/mol)> (CN)2(Ead=-20.70kcal/mol)> C6H4(OH)2(Ead= -20.21kcal/mol) >C3H4(Ead=-12.73kcal/mol)> C4H6(Ead=-11.19kcal/mol). According to this comparison aniline molecule with Ead=-47.55 kcal/mol has the most adsorption energy among all molecules. Calculations showed that when the nanotube was doped by Si and Al atoms, the amount of HOMO/LUMO energy gap (Eg) reduced significantly. This reduced showed that BNNT is a suitable semiconductor after doping and the doped BNNT in the presence of those gases generates an electrical signal and therefore can be used potentially for gas sensors. Recent researches demonstrate that Boron nitride nanotube is a suitable adsorbent for detection and separation of those compounds.
Keywords
sensor; Nanotube; DFT; BNNT
Main Subjects
Computational Chemistry
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