TY - JOUR ID - 9703 TI - Ethyl Acetylene Adsorption on the Surface of a BN Nanotube: A Computational Study JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Noei, Maziar AU - Moalla, Ali AU - Meshkinnezhad, Fatemeh AD - Department of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran AD - 2Department of Chemistry, College of chemistry, Omidiyeh Branch, Islamic Azad University, Omidiyeh, Iran Y1 - 2014 PY - 2014 VL - 1 IS - 2 SP - 51 EP - 59 KW - Nanotube KW - density functional theory KW - Ethyl acetylene DO - 10.22034/ijnc.2014.9703 N2 - Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward ethyl acetylene (C4H6) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of ethyl acetylene the pristine nanotubes is about -1.60kcal/mol. But when nanotube has been doped with Si and Al atoms, the adsorption energy of ethylacetylene molecule was increased. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about -24.19kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for ethylacetylene and can be used in separation processes ethylacetylene. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of ethylacetylene an electrical signal is generating directly and therefore can potentially be used as ethylacetylene sensors. UR - https://www.ijnc.ir/article_9703.html L1 - https://www.ijnc.ir/article_9703_e3bf357e648c3f2b790b2d13a7dc435f.pdf ER -