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Title

Aniline adsorption on the surface of a BN nanotube: Computational study

Year: 1393
COI: JR_IJNC-1-1_001
Language: EnglishView: 334
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Authors

Maziar Noei - Department of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran
Shima Ebadola - Department of Chemistry, College of chemistry Yadegar Emam Khomeini Branch, Tehran, Iran
Ali Akbar Salari - Department of Chemistry, College of chemistry Yadegar Emam Khomeini Branch, Tehran, Iran

Abstract:

Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward aniline (C6H5NH2) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31 G (d) level, and it was found that the adsorption energy (Ead) of aniline on the pristine nanotubes is a bout -19.03 kcal/mol. But when nanotube has been doped with Si and Al atomes, the adsorption energy of aniline molecule was increase. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about -27.73 kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for aniline and can be used in separation processes aniline. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of aniline an electrical signal is generating directly and therefore can potentially be used for aniline sensors.

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This Paper COI Code is JR_IJNC-1-1_001. Also You can use the following address to link to this article. This link is permanent and is used as an article registration confirmation in the Civilica reference:

https://civilica.com/doc/792608/

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Noei, Maziar and Ebadola, Shima and Salari, Ali Akbar,1393,Aniline adsorption on the surface of a BN nanotube: Computational study,https://civilica.com/doc/792608

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Type of center: Azad University
Paper count: 2,619
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