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Adsorption of nitrous oxide on the(6,0) magnesium oxide nanotube |
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| Authors: | Ali Ahmadi Peyghana Mohammad T.Baeib Saeedeh Hashemianc Masoumeh Moghimid a Young Researchers Club Islamic Azad University Islamshahr Branch Tehran Iran b |
| Affiliation: | Young Researchers Club, Islamic Azad University, Islamshahr Branch, Tehran, Iran ; Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran ; Department of Chemistry, Yazd Branch, Islamic Azad University, Yazd, Iran ; Department of Chemistry, Gonbad Kavoos Branch, Islamic Azad University, Gonbad Kavoos, Golestan, Iran |
| Abstract: | Nitrous oxide adsorption on the pristine (6,0) magnesium oxide nanotube was studied by using density functional theory calculations. We present the nature of the N2O interaction in selected sites of the nanotube. Adsorption energies corresponding to adsorption of the N2O on the nanotube were calculated to be in the range -11.67 to –22.21 kJ mol-1. Our results indicate that the N2O molecule has a weak physical adsorption on the pristine models due to weak Vander Waals interaction between the nanotubes and N2O molecule. The important results can be useful in production of the N2O sensors. |
| Keywords: | Magnesium oxide nanotube Adsorption N2O storage DFT |
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