Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1255128 | Chinese Chemical Letters | 2012 | 4 Pages |
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 Van der Waals interaction between the nanotubes and N2O molecule. The important results can be useful in production of the N2O sensors.
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Physical Sciences and Engineering
Chemistry
Chemistry (General)
Authors
Ali Ahmadi Peyghan, Mohammad T. Baei, Saeedeh Hashemian, Masoumeh Moghimi,