• Title of article

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

  • Author/Authors

    Noei, Maziar Department of Chemistry - College of Chemical Engineering - Mahshahr Branch - Islamic Azad University, Mahshahr , Ebrahimikia, Maryam Department of Chemistry - College of Chemistry - Yadegar-e- Imam Khomeini (RAH) Branch - Islamic Azad University, Tehran , Department of Chemistry - College of Chemistry - Gachsaran Branch - Islamic Azad University, Gachsaran , Khodaverdi, Mahnaz Department of Chemistry - College of Chemistry - Gachsaran Branch - Islamic Azad University, Gachsaran , Salari, Ali Akbar Department of Chemistry - College of Chemistry - Yadegar-e- Imam Khomeini (RAH) Branch - Islamic Azad University, Tehran , Ahmadaghaei, Nastaran Department of Chemistry - College of Chemistry - Yadegar-e- Imam Khomeini (RAH) Branch - Islamic Azad University, Tehran

  • Pages
    5
  • From page
    213
  • To page
    217
  • Abstract
    The adsorption behavior of ethyl acetylene (C4H6) 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 (Ead) 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 (Eg) 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
  • Journal title
    Astroparticle Physics
  • Serial Year
    2015
  • Record number

    2436151

    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=10&DC=2436151