Silicon and phosphorus co-doping of aluminium nitride nanotube (SiP-AlNNT) as sensors for polycyclic aromatic hydrocarbon fuel pollutants: A computational approach

Authors

Musa Runde, Department of Chemistry, Faculty of Sciences, National Open University of Nigeria, Abuja, NigeriaFollow
Uzairu Muhammad Sada, Department of Chemistry, Faculty of Sciences, National Open University of Nigeria, Abuja, Nigeria
Friday O. Izachi, Department of Chemistry, Faculty of Physical Science University of Cross River State, Calabar, PMB 1123 Nigeria
Odey S. Eburu, Department of Curriculum and Teaching, Faculty of Education, University of Calabar, Calabar PMB 1115, Nigeria
Anthony M.S. Pembere, Department of Chemistry, Jaramogi Odinga University of Science and Technical, P.O.Box 210-40601 Bondo, Kenya.

Corresponding Author

Musa Runde

Authors ORCID

Musa Runde: 0000-0001-9312-0455,Uzairu Muhammad Sada: 0009-0001-2468-5951, Friday O. Izachi: 0009-0001-1728-1289,Odey S. Eburu: 0009-0008-2950-6677, Anthony M.S. Pembere: 0000-0002-9819-9155

Document Type

Original Article

Abstract

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 (E_gap = 2.704 eV), strongest adsorption (E_ads = -1.54 eV), and highest polarity (dipole moment = 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.

Keywords

DFT, Nanotube, Petroleum, Anthracene, Naphthalene.

How to Cite This Article

Runde, Musa; Sada, Uzairu Muhammad; Izachi, Friday O.; Eburu, Odey S.; and Pembere, Anthony M.S. (2025) "Silicon and phosphorus co-doping of aluminium nitride nanotube (SiP-AlNNT) as sensors for polycyclic aromatic hydrocarbon fuel pollutants: A computational approach," Polytechnic Journal: Vol. 14: Iss. 2, Article 9.
DOI: https://doi.org/10.59341/2707-7799.1844