10.1007/s40097-015-0152-3

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

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  • Maziar Noei*1,
  • Maryam Ebrahimikia2,
  • Yadollah Saghapour3,
  • Mahnaz Khodaverdi3,
  • Ali Akbar Salari2,
  • Nastaran Ahmadaghaei2,
  1. Department of Chemistry, College of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, IR
  2. Department of Chemistry, College of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, IR
  3. Department of Chemistry, College of Chemistry, Gachsaran Branch, Islamic Azad University, Gachsaran, IR
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Published in Issue 20-03-2015

How to Cite

Noei, M., Ebrahimikia, M., Saghapour, Y., Khodaverdi, M., Salari, A. A., & Ahmadaghaei, N. (2015). Removal of ethyl acetylene toxic gas from environmental systems using AlN nanotube. Journal of Nanostructure in Chemistry, 5(2 (June 2015). https://doi.org/10.1007/s40097-015-0152-3
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Abstract

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.

Keywords

  • Sensor,
  • Aluminum nitride nanotube,
  • DFT,
  • Ethyl acetylene
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