کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7941951 | 1513203 | 2016 | 14 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The role of boron nitride nanotube as a new chemical sensor and potential reservoir for hydrogen halides environmental pollutants
ترجمه فارسی عنوان
نقش نانولوله های نیترید بور به عنوان یک حسگر شیمیایی جدید و مخزن بالقوه برای آلاینده های محیط زیست هالیدز
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
چکیده انگلیسی
Density functional theory (DFT) studies on the interaction of hydrogen halides (HX) environmental pollutants and the boron nitride nanotubes (BNNTs) have been reported. To exploit the possibility of BNNTs as gas sensors, the adsorption of hydrogen fluoride (HF), hydrogen chloride (HCl) and hydrogen bromide (HBr) on the side wall of armchair (5,5) boron nitride nanotubes have been investigated. B3LYP/6-31G (d) level were used to analyze the structural and electronic properties of investigate sensor. The adsorption process were interpreted by highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO), quantum theory of atoms in molecules (QTAIM), natural bond orbital (NBO) and molecular electrostatic potential (MEP) analysis. Topological parameters of bond critical points have been used to calculate as measure of hydrogen bond (HB) strength. Stronger binding energy, larger charge transfer and charge density illustrate that HF gas possesses chemisorbed adsorption process. The obtained results also show the strongest HB in HF/BNNT complex. We expect that results could provide helpful information for the design of new BNNTs based sensing devices.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Superlattices and Microstructures - Volume 98, October 2016, Pages 325-331
Journal: Superlattices and Microstructures - Volume 98, October 2016, Pages 325-331
نویسندگان
Mehdi Yoosefian, Nazanin Etminan, Maryam Zeraati Moghani, Samaneh Mirzaei, Shima Abbasi,