Pyrrole adsorption on the surface of a BN nanotube: A Computational study
Publish place: International Journal of New Chemistry، Vol: 1، Issue: 2
Publish Year: 1393
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:
JR_IJNC-1-2_003
تاریخ نمایه سازی: 20 آبان 1397
Abstract:
Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward pyrrole (C H N) molecule by using density functional theory (DFT) calculations at the B LYP/6- 31G (d) level, and it was found that the adsorption energy (Ead) of pyrrole on the pristine nanotubes is a bout -16.37 kcal/mol. But when nanotube have been doped with Si and Al atomes, the adsorption energy of pyrrole molecule was increased. Calculation showed that when the nanotube is doping by Si, the adsorption energy is about -24.29 kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. It seems that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of pyrrole an electrical signal is generating directly and therefore can potentially be used for pyrrole sensors, and BNNT is a suitable adsorbent for pyrrole molecules.
Authors
Maziar Noei
Department of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran
Asal Haji Jafargholi
Department of Chemistry, College of chemistry, Shahr-E-Rey Branch, Islamic Azad University, Tehran, Iran
Ali Akbar Salari
Department of Chemistry, College of chemistry, Shahr-E-Rey Branch, Islamic Azad University, Tehran, Iran