Adsorption of pentabromodiphenylether pollutant by metals (Si, Ge, Sn) encapsulated Zn12O12 nanoclusters: a computational study
Author:
Brown Onyebuenyi I.12, Eba Maxwell-Borjor A.3, Agwupuye John A.12, Gber Terkumbur E.12, Ikot Immaculata J.12, Odey Joseph O.2, Enamhe Dorncklaimz E.4, Adeyinka Adedapo S.5, Louis Hitler126
Affiliation:
1. Computational and Bio-Simulation Research Group , University of Calabar , Calabar , Nigeria 2. Department of Pure and Applied Chemistry, Faculty of Physical Sciences , University of Calabar , Calabar , Nigeria 3. Department of History and International Studies , University of Calabar , Calabar , Nigeria 4. Department of Social Works , University of Calabar , Calabar , Nigeria 5. Department of Chemical Sciences, Research Centre for Synthesis and Catalysis , University of Johannesburg , Johannesburg 2006 , South Africa 6. Centre for Herbal Pharmacology and Environmental Sustainability, Chettinad Hospital and Research Institute , Chettinad Academy of Research and Education , Kelambakkam 603103 , Tamil Nadu , India
Abstract
Abstract
In recent times, the use of nano-materials as detectors and sensors for various environmental systems is constantly being explored; however, the detection limit of most analytical instruments remains below the mark of 100 % efficiency. As a result, the efficacy of Zn
12
O
12
, Si
dop
Zn
12
O
12
, Ge
dop
Zn
12
O
12
, Sn
dop
Zn
12
O
12
and Pb
dop
Zn
12
O
12
nanostructured materials is examined in this work to detect 2,2,4,4,5-pentabromodiphenylether (dbph). Density functional theory (DFT) utilizing the ωB97XD/def2svp method was employed to investigate the sensor properties and adsorption potency of the nano-materials under consideration. Interestingly, dbph@Zn
12
O
12
emerged the best candidate for the efficient sensing of dbph with highest adsorption energy and minimal adsorption distance of −0.0554 kJ/mol and 2.8324 Å respectively. In the same vein, dbph@Zn
12
O
12
was shown to have the greatest stability, conductivity and least reactivity with energy gap value of 8.3299 eV for the adsorption of dbph. More so, the predominance of strong electrostatic bonds in the chemical interactions of the electrons in the QTAIM analysis follows the order; dbph@Zn
12
O
12
> dbph@Sn
dop
Zn
12
O
12
> dbph@Pb
dop
Zn
12
O
12
> dbph@Ge
dop
Zn
12
O
12
> dbph@Si
dop
Zn
12
O
12
. It follows from the data obtained herein that dbph@Zn
12
O
12
complex is the most stable and energetically favorable for the adsorption of dbph. This showed that Zn12O12 is a potential nanomaterial for detecting the presence of dbph compared to the studied nanomaterials.
Funder
Governmental or Non-Governmental Agency
Publisher
Walter de Gruyter GmbH
Subject
Physical and Theoretical Chemistry
Reference79 articles.
1. Naseer, M. N., Jaafar, J., Junoh, H., Zaidi, A. A., Kumar, M., Alqahtany, A., Aldossary, N. A. Metal-organic frameworks for wastewater decontamination: discovering intellectual structure and research trends. Materials 2022, 15, 5053; https://doi.org/10.3390/ma15145053. 2. Singh, K. K., Singh, A., Rai, S. A study on nanomaterials for water purification. Mater. Today Proc. 2022, 51, 1157–1163; https://doi.org/10.1016/j.matpr.2021.07.116. 3. Gupta, M., Chaudhary, P., Singh, A., Verma, A., Yadav, D., Yadav, B. C. Development of MoO3–CdO nanoparticles-based sensing device for the detection of harmful acetone levels in our skin and body via nail paint remover. Sensor. Actuator. B Chem. 2022, 368, 132102; https://doi.org/10.1016/j.snb.2022.132102. 4. Krishnan, K., Adamou, T., Aylward, L. L., Hays, S. M., Kirman, C. R., Nong, A. Biomonitoring equivalents for 2, 2′, 4, 4′, 5-pentabromodiphenylether (PBDE-99). Regul. Toxicol. Pharmacol. 2011, 60, 165–171; https://doi.org/10.1016/j.yrtph.2011.03.011. 5. Jinhui, L., Yuan, C., Wenjing, X. Polybrominateddiphenyl ethers in articles: a review of its applications and legislation. Environ. Sci. Pollut. Res. 2017, 24, 4312–4321; https://doi.org/10.1007/s11356-015-4515-6.
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