Removal of ethyl acetylene toxic gas from environmental systems using AlN nanotube

• Published in: Journal of nanostructure in chemistry 2015-06, Vol.5 (2), p.213-217
• Main Authors: Noei, Maziar, Ebrahimikia, Maryam, Saghapour, Yadollah, Khodaverdi, Mahnaz, Salari, Ali Akbar, Ahmadaghaei, Nastaran
• Format: Article
• Language: English
• Subjects: Chemistry; Chemistry and Materials Science; Computer Applications in Chemistry; Inorganic Chemistry; Nanochemistry; Organic Chemistry; Original; Physical Chemistry; Polymer Sciences
• ISSN: 2008-9244; 2193-8865
• DOI: 10.1007/s40097-015-0152-3

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.