Ethyl acetylene adsorption on the surface of a BN nanotube: A Computational study

سال انتشار: 1393
نوع سند: مقاله ژورنالی
زبان: انگلیسی
مشاهده: 511

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شناسه ملی سند علمی:

JR_IJNC-1-2_001

تاریخ نمایه سازی: 20 آبان 1397

چکیده مقاله:

Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward ethylacetylene (C4H6) molecule by using density functional theory (DFT) calculations at theB LYP/6-31 G (d) level, and it was found that the adsorption energy (Ead) of ethyl acetylenethe pristine nanotubes is about -1.60 kcal/mol. But when nanotube has been doped with Si andAl atoms, the adsorption energy of ethylacetylene molecule was increased. Calculationshowed that when the nanotube is doping by Al, the adsorption energy is about -24.19 kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reducesignificantly. Boron nitride nanotube is a suitable adsorbent for ethylacetylene and can beused in separation processes ethylacetylene. It is seem that nanotube (BNNT) is a suitablesemiconductor after doping, and the doped BNNT in the presence of ethylacetylene anelectrical signal is generating directly and therefore can potentially be used as ethylacetylenesensors.

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نویسندگان

Maziar Noei

Department of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran

Ali Moalla

Department of Chemistry, College of chemistry, Omidiyeh Branch, Islamic Azad University, Omidiyeh, Iran

Fatemeh Meshkinnezhad

Department of Chemistry, College of chemistry, Omidiyeh Branch, Islamic Azad University, Omidiyeh, Iran