Pyrrole adsorption on aluminum nitride nanotubes on DFT data
- Autores: Noei M.1, Ebrahimikia M.2, Molaei N.3, Ahadi M.2, Salan A.2, Moradi O.4
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Afiliações:
- Department of Chemistry, College of Chemical Engineering, Mahshahr Branch
- Department of Chemistry, College of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch
- Department of Chemistry College of Chemistry, Omidiyeh Branch
- Department of Chemistry, Shahre Qods Branch
- Edição: Volume 90, Nº 11 (2016)
- Páginas: 2221-2229
- Seção: Physical Chemistry of Nanoclusters and Nanomaterials
- URL: https://journals.rcsi.science/0036-0244/article/view/168959
- DOI: https://doi.org/10.1134/S0036024416110182
- ID: 168959
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Resumo
The adsorption behavior of pyrrole molecule with external surface of (5.0) on zigzag aluminum nitride nanotube (AlNNT) was studied using density functional theory calculations. It was found that the adsorption energy (Ead) of pyrrole on the surface of pristine nanotubes is about–11.99 kcal/mol. However, when nanotubes have been doped with P atom, the adsorption energy of pyrrole was increased. Calculation showed that for the phosphorus-doped nanotube the adsorption energy range is about–9.04 to‒12.80 kcal/mol. AlNNT is a suitable adsorbent for pyrrole, so it can be used in adsorption and separation processes involving pyrrole. The doped AlNNT can potentially be used for pyrrole sensors for detection in environmental systems.
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Sobre autores
Maziar Noei
Department of Chemistry, College of Chemical Engineering, Mahshahr Branch
Autor responsável pela correspondência
Email: Maziar.Noei@hotmail.com
Irã, Mahshahr
Maryam Ebrahimikia
Department of Chemistry, College of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch
Email: Maziar.Noei@hotmail.com
Irã, Tehran
Nazanin Molaei
Department of Chemistry College of Chemistry, Omidiyeh Branch
Email: Maziar.Noei@hotmail.com
Irã, Omidiyeh
Maryam Ahadi
Department of Chemistry, College of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch
Email: Maziar.Noei@hotmail.com
Irã, Tehran
Ali Salan
Department of Chemistry, College of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch
Email: Maziar.Noei@hotmail.com
Irã, Tehran
Omid Moradi
Department of Chemistry, Shahre Qods Branch
Email: Maziar.Noei@hotmail.com
Irã, Tehran