Silicon and Phosphorus Co-doping of Aluminium Nitride Nanotube (SiP-AlNNT) as Sensors for Polycyclic Aromatic Hydrocarbon Fuel Pollutants: A Computational Approach
Polycyclic aromatic hydrocarbons (PAHs) have become one of the major pollutants of the environment today due to consistent industrial activities, which have imposed great effects on human health. PAHs are mostly present in high concentrations in soils which are associated with industrial activities...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Erbil Polytechnic University
2025-01-01
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| Series: | Polytechnic |
| Subjects: | |
| Online Access: | https://polytechnic-journal.epu.edu.iq/home |
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| Summary: | Polycyclic aromatic hydrocarbons (PAHs) have become one of the major pollutants of the environment today due to
consistent industrial activities, which have imposed great effects on human health. PAHs are mostly present in high
concentrations in soils which are associated with industrial activities and are of concern due to their carcinogenic and
toxic effects. With these growing industrial activities, developing alternative methods to mitigate the increasing negative
effects caused by PAHs is considered a necessity. The novelty of this study is modelled aluminium nitride nanotube
with silicon and phosphorus co-doping (SiP-AlNNT) to study its potential towards the sensing and adsorption of PAHs,
particularly, anthracene, naphthalene, phenanthrene, and pyrene through the density functional theory (DFT) at the
B3LYP-D3/def2svp level of theory. The systems underwent a series of analyses and the results are promising. Comparing
the behaviour of the nanotube towards sensing and adsorption of the various PAHs, preference due to tiny differences
across the analyses is for anthracene. This is first suggested by the most narrowed energy gap (Egap ¼ 2.704 eV), strongest
adsorption (Eads ¼ ¡1.54 eV), and highest polarity (dipole moment ¼ 11.29 D). Overall, this study presents aluminium
nitride nanotube engineered with silicon and phosphorus co-doping as a promising adsorbent for sensing and
adsorption of polycyclic aromatic hydrocarbons. This nanotube is therefore recommended for further explorations,
through experimentally driven research approaches. |
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| ISSN: | 2707-7799 |