Pyrrole adsorption on aluminum nitride nanotubes on DFT data
- 作者: Noei M.1, Ebrahimikia M.2, Molaei N.3, Ahadi M.2, Salan A.2, Moradi O.4
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隶属关系:
- 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
- 期: 卷 90, 编号 11 (2016)
- 页面: 2221-2229
- 栏目: 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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详细
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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作者简介
Maziar Noei
Department of Chemistry, College of Chemical Engineering, Mahshahr Branch
编辑信件的主要联系方式.
Email: Maziar.Noei@hotmail.com
伊朗伊斯兰共和国, Mahshahr
Maryam Ebrahimikia
Department of Chemistry, College of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch
Email: Maziar.Noei@hotmail.com
伊朗伊斯兰共和国, Tehran
Nazanin Molaei
Department of Chemistry College of Chemistry, Omidiyeh Branch
Email: Maziar.Noei@hotmail.com
伊朗伊斯兰共和国, Omidiyeh
Maryam Ahadi
Department of Chemistry, College of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch
Email: Maziar.Noei@hotmail.com
伊朗伊斯兰共和国, Tehran
Ali Salan
Department of Chemistry, College of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch
Email: Maziar.Noei@hotmail.com
伊朗伊斯兰共和国, Tehran
Omid Moradi
Department of Chemistry, Shahre Qods Branch
Email: Maziar.Noei@hotmail.com
伊朗伊斯兰共和国, Tehran