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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Erbil Polytechnic University
2025-01-01
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| author | Musa Runde Uzairu Muhammad Sada Friday Odey Izachi Odey S. Eburu Anthony M.S. Pembere |
| author_facet | Musa Runde Uzairu Muhammad Sada Friday Odey Izachi Odey S. Eburu Anthony M.S. Pembere |
| author_sort | Musa Runde |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-b8af081dcc8949b1b5418952b85acc2a |
| institution | Kabale University |
| issn | 2707-7799 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Erbil Polytechnic University |
| record_format | Article |
| series | Polytechnic |
| spelling | doaj-art-b8af081dcc8949b1b5418952b85acc2a2025-01-28T17:51:44ZengErbil Polytechnic UniversityPolytechnic2707-77992025-01-011428395https://doi.org/10.59341/2707-7799.1844Silicon and Phosphorus Co-doping of Aluminium Nitride Nanotube (SiP-AlNNT) as Sensors for Polycyclic Aromatic Hydrocarbon Fuel Pollutants: A Computational ApproachMusa Runde0Uzairu Muhammad Sada1Friday Odey Izachi2Odey S. Eburu3Anthony M.S. Pembere4Department of Chemistry, Faculty of Sciences, National Open University of Nigeria, Abuja, NigeriaDepartment of Chemistry, Faculty of Sciences, National Open University of Nigeria, Abuja, NigeriaDepartment of Chemistry, Faculty of Physical Science University of Cross River State, PMB 1123, Calabar, NigeriaDepartment of Curriculum and Teaching, Faculty of Education, University of Calabar PMB 1115, Calabar, NigeriaDepartment of Chemistry, Jaramogi Odinga University of Science and Technical, P.O.Box 210-40601 Bondo, KenyaPolycyclic 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.https://polytechnic-journal.epu.edu.iq/homedft,nanotube,petroleum,anthracene,naphthalene |
| spellingShingle | Musa Runde Uzairu Muhammad Sada Friday Odey Izachi Odey S. Eburu Anthony M.S. Pembere Silicon and Phosphorus Co-doping of Aluminium Nitride Nanotube (SiP-AlNNT) as Sensors for Polycyclic Aromatic Hydrocarbon Fuel Pollutants: A Computational Approach Polytechnic dft, nanotube, petroleum, anthracene, naphthalene |
| title | Silicon and Phosphorus Co-doping of Aluminium Nitride Nanotube (SiP-AlNNT) as Sensors for Polycyclic Aromatic Hydrocarbon Fuel Pollutants: A Computational Approach |
| title_full | Silicon and Phosphorus Co-doping of Aluminium Nitride Nanotube (SiP-AlNNT) as Sensors for Polycyclic Aromatic Hydrocarbon Fuel Pollutants: A Computational Approach |
| title_fullStr | Silicon and Phosphorus Co-doping of Aluminium Nitride Nanotube (SiP-AlNNT) as Sensors for Polycyclic Aromatic Hydrocarbon Fuel Pollutants: A Computational Approach |
| title_full_unstemmed | Silicon and Phosphorus Co-doping of Aluminium Nitride Nanotube (SiP-AlNNT) as Sensors for Polycyclic Aromatic Hydrocarbon Fuel Pollutants: A Computational Approach |
| title_short | Silicon and Phosphorus Co-doping of Aluminium Nitride Nanotube (SiP-AlNNT) as Sensors for Polycyclic Aromatic Hydrocarbon Fuel Pollutants: A Computational Approach |
| title_sort | silicon and phosphorus co doping of aluminium nitride nanotube sip alnnt as sensors for polycyclic aromatic hydrocarbon fuel pollutants a computational approach |
| topic | dft, nanotube, petroleum, anthracene, naphthalene |
| url | https://polytechnic-journal.epu.edu.iq/home |
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