OICC Press Journal of Nanostructure in Chemistry 2193-8865 5 2 (June 2015) 2015 03 20 Removal of ethyl acetylene toxic gas from environmental systems using AlN nanotube 10.1007/s40097-015-0152-3 EN Maziar Noei Department of Chemistry, College of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, IR Maryam Ebrahimikia Department of Chemistry, College of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, IR Yadollah Saghapour Department of Chemistry, College of Chemistry, Gachsaran Branch, Islamic Azad University, Gachsaran, IR Mahnaz Khodaverdi Department of Chemistry, College of Chemistry, Gachsaran Branch, Islamic Azad University, Gachsaran, IR Ali Akbar Salari Department of Chemistry, College of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, IR Nastaran Ahmadaghaei Department of Chemistry, College of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, IR Journal Article 2015 03 20 Abstract The adsorption behavior of ethyl acetylene (C 4 H 6 ) molecule with external surface of (5, 0), zigzag aluminum nitride nanotube (AlNNT) was studied using density functional calculation, and it was found that the adsorption energy ( E ad ) of ethyl acetylene on the surface of pristine nanotubes is about −10.85 kcal/mol. However, when nanotubes have been doped with a P atom, the adsorption energy of ethyl acetylene molecule was decreased. Calculation showed when the nanotube is doped by P atom, the adsorption energy range is about −8.05 to −10.64 kcal/mol, and the amount of HOMO/LUMO energy gap ( E g ) will reduce significantly. Pristine AlNNT is a suitable adsorbent for ethyl acetylene and can be used in separation processes or adsorption of ethyl acetylene toxic gas from environmental systems. Also the AlNNT doped by P in the presence of ethyl acetylene, an electrical signal is generated directly and therefore can potentially be used for ethyl acetylene toxic gas sensors for detection in environmental systems.