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.

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

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.

Receive Date

29/10/2024

Revise Date

25/11/2024

Accept Date

1/12/2024

References

[1] Kuppusamy S, Thavamani P, Megharaj M, Naidu R. Biodegradation of polycyclic aromatic hydrocarbons (PAHs) by novel bacterial consortia tolerant to diverse physical settings - Assessments in liquid- and slurry-phase systems. Int Biodeterior Biodegrad 2016;108:149e57.

[2] Fetzer JC. The chemistry and analysis of large PAHs. Polycycl Aromat Comp 2007;27:143e62.

[3] Lawal AT. Polycyclic aromatic hydrocarbons. A review. Cogent Environ. Sci. 2017;3:1339841.

[4] Kim K-H, Jahan SA, Kabir E, Brown RJC. A review of airborne polycyclic aromatic hydrocarbons (PAHs) and their human health effects. Environ Int 2013;60:71e80.

[5] Eldos HI, Zouari N, Saeed S, Al-Ghouti MA. Recent advances in the treatment of PAHs in the environment: Application of nanomaterial-based technologies. Arab J Chem 2022;15:103918.

[6] Haritash AK, Kaushik CP. Biodegradation aspects of Polycyclic Aromatic Hydrocarbons (PAHs): A review. J Hazard Mater 2009;169:1e15.

[7] Daran AC, Gonzalez A. Determination of lead, naphthalene, phenanthrene, anthracene and pyrene in street dust. Int J Environ Sci Technol 2009;6:663e70.

[8] Wilcke W. Global patterns of polycyclic aromatic hydrocarbons (PAHs) in soil. Geoderma 2007;141:157e66.

[9] Krausmann F, Gingrich S, Eisenmenger N, Erb KH, Haberl H, Fischer-Kowalski M. Growth in global materials use, GDP and population during the 20th century. Ecol Econ 2009;68(10):2696e705.

[10] Vijayanand M, Ramakrishna A, Subramanian R, Issac PK, Nasr M, Khoo KS, Ravindran B. Polyaromatic hydrocarbons (PAHs) in the water environment: A review on toxicity, microbial biodegradation, systematic biological advancements, and environmental fate. Environ Res 2023;227:115716.

[11] Zhang H, Zhang R, Yang K, Ni Y, Feng W, Wang Q. The influence of phenanthrene on the adsorption and conversion of SO2 on the hydroxylated {001} surface of a-quartz: A DFT study. Colloids Surfaces A Physicochem. Eng. Asp. 2023;676: 132216.

[12] Jyothi MS, Nagarajan V, Chandiramouli R. Adsorption attributes of methyl naphthalene and naphthalene on PGermanane sheetsea DFT outlook. Struct Chem 2024;35: 1387e97.

[13] Yakout SM, Daifullah AAM, El-Reefy SA. Equilibrium and Kinetic Studies of Sorption of Polycyclic Aromatic Hydrocarbons from Water Using Rice Husk Activated Carbon. Asian J Chem 2013;25:10037e42.

[14] Mini SM, Muraleedharan V, Madathil H, Rajeev D, Pattath PD, Gangopadhyay M. Photophysical and density functional theory (DFT) studies on naphthalene-based organic nanoparticles. In: In AIP Conference Proceedings (vol. 3171, no 1). AIP Publishing; 2024. https://doi.org/ 10.1063/5.0222628.

[15] Popov V. Carbon nanotubes: properties and application. Mater Sci Eng R Rep 2004;43:61e102. [16] Tasis D, Tagmatarchis N, Bianco A, Prato M.

Chemistry of Carbon Nanotubes. Chem Rev 2006;106:1105e36.

[17] Brady-Estevez AS, Kang S, Elimelech M. A Single-WalledCarbon-Nanotube Filter for Removal of Viral and Bacterial Pathogens. Small 2008;4:481e4.

[18] Noei M, Soleymanabadi H, Peyghan AA. Aluminum nitride nanotubes. Chem Pap 2017;71:881e93.

[19] Herguedas N, Carretero E. Optical properties in midinfrared range of silicon oxide thin films with different stoichiometries. Nanomaterials 2023;13(20):2749.

[20] Zhao M, Xia Y, Zhang D, Mei L. Stability and electronic structure of AlN nanotubes. Phys Rev B 2003;68(23):235415.

[21] Ahmed AB. Experimental characterization, computational investigation, and structure-propertyeactivity relationship studies of Nickel Ferrite nanostructures. Polytechnic Journal 2024;14(2):4.

[22] Kurda AH, Kakil SA, Hassan YM. High Responsivity of Solgel TiO2NPs/Si Photodetectors Deposited by Spin Coating Method. Polytechnic Journal 2024;14(2):2.

[23] Johnson ER, Mackie ID, DiLabio GA. Dispersion interactions in density-functional theory. J Phys Org Chem 2009;22: 1127e35.

[24] Kebiroglu H, Yilmaz M. Investigation of UV-Visible Absorption Quantum Effects Doped of Norepinephrine, Mg+2 Atom by Using DFT Method. J Phys Chem Funct Mater 2023; 6(2):145e51.

[25] Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, et al. Gaussian 16 Revision C. 01, Gaussian Inc. Wallingford CT, 1, 572. 2016.

[26] Zhou X, Zhao C, Chen C, Chen J, Li Y. DFT study on adsorption of formaldehyde on pure, Pd-doped, Si-doped single-walled carbon nanotube. Appl Surf Sci 2020;525:146595.

[27] Grigoriy A Andrienko, Senchenya IN, Romanov A, Nuno A, BandeiraSergey Ph, Ruzankin JH. Chemcraft - graphical software for visualization of quantum chemistry computations. Version 1.8, build 682. at, https://www.chemcraftprog. com; 2022.

[28] Lu T, Chen F. Multiwfn: A multifunctional wavefunction analyzer. J Comput Chem 2012;33:580e92.

[29] Buck J, Muller D, Mettal U, Ackermann M, GrischChan HM, Thony B, et al. Improvement of DNA vector delivery of DOTAP lipoplexes by short-chain aminolipids. ACS omega 2020;5(38):24724e32.

[30] Humphrey W, Dalke A, Schulten K. VMD: Visual molecular dynamics. J Mol Graph 1996;14:33e8.

[31] Kateris N, Jayaraman AS, Wang H. HOMO-LUMO gaps of large polycyclic aromatic hydrocarbons and their implication on the quantum confinement behavior of flame-formed carbon nanoparticles. Proc Combust Inst 2023;39:1069e77.

[32] Hu B, Gao Z, Wang H, Wang J, Cheng M. Computational insights into the sorption mechanism of polycyclic aromatic hydrocarbons by carbon nanotube through density functional theory calculation and molecular dynamics simulation. Comput Mater Sci 2020;179:109677.

[33] Pradipta MF, Pranowo HD, Alfiyah V, Hutama AS. Theoretical study of oxygen atom adsorption on a polycyclic aromatic hydrocarbon using density-functional theory. Indones. J. Chem. 2021;21:1072e85.

[34] Yang X, Li Z, Liu Y, Xing Y, Wei J, Yang B, et al. Research progress of gaseous polycyclic aromatic hydrocarbons purification by adsorption. Aerosol Air Qual Res 2019;19(4): 911e24.

[35] Bader RFW. Atoms in molecules. Acc Chem Res 1985;18: 9e15.

[36] Martín Pendas A, Contreras-Garc ía J. Topological Approaches to the chemical bond. eBook. Cham: Springer International Publishing; 2023. https://doi.org/10.1007/978-3-031-13666-5.

[37] Saleh G, Gatti C, Lo Presti L. Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities. Comput. Theor. Chem. 2012;998:148e63.

[38] Marcus RA. Electron transfer reactions in chemistry. Theory and experiment. In: Protein electron transfer. Garland Science; 2020. p. 249e72. https://doi.org/10.1201/ 9781003076803-10.

[39] Sahoo T, Kale P. Work Function-Based MetaleOxidee Semiconductor Hydrogen Sensor and Its Functionality: A Review. Adv Mater Interfac 2021;8.