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

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.