%0 Journal Article
	%A Maziar Noei
	%D 2015
	%J International Journal of Chemical and Molecular Engineering
	%B World Academy of Science, Engineering and Technology
	%I Open Science Index 98, 2015
	%T C4H6 Adsorption on the Surface of a BN Nanotube: DFT Studies
	%U https://publications.waset.org/pdf/10000415
	%V 98
	%X Adsorption of a boron nitride nanotube (BNNT) was
examined toward ethylacetylene (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 ethylacetylene
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 for ethylacetylene sensors.

	%P 270 - 273