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Adsorption of pentabromodiphenylether pollutant by metals (Si, Ge, Sn) encapsulated Zn12O12 nanoclusters: a computational study

  • Onyebuenyi I. Brown , Maxwell-Borjor A. Eba , John A. Agwupuye , Terkumbur E. Gber EMAIL logo , Immaculata J. Ikot , Joseph O. Odey , Dorncklaimz E. Enamhe , Adedapo S. Adeyinka and Hitler Louis EMAIL logo
Published/Copyright: November 13, 2023
Zeitschrift für Physikalische Chemie
From the journal Zeitschrift für Physikalische Chemie Volume 237 Issue 12

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.

Keywords: flame retardants; sensor; DFT; adsorption; sensor mechanism
Corresponding authors: Terkumbur E. Gber, Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; and Department of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar, Nigeria, E-mail: ; and Hitler Louis, Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria; Department of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar, Nigeria; and Centre for Herbal Pharmacology and Environmental Sustainability, Chettinad Hospital and Research Institute, Chettinad Academy of Research and Education, Kelambakkam 603103, Tamil Nadu, India, E-mail:

Funding source: Governmental or Non-Governmental Agency

Acknowledgments

The authors would like to acknowledge the centre for high performance computing (CHPC), at the University of Johannesburg, South Africa for providing computational resources for this research project.

  1. Research ethics: Not applicable.

  2. Consent for publication: Not applicable.

  3. Author contributions: Hitler Louis: Project conceptualization, analysis, design, and supervision. Onyebuenyi I. Brown and John A. Agwupuye: Writing, results extraction, analysis, and manuscript first draft. Maxwell A. Eba and Terkumbur E. Gber: Writing, Manuscript final draft, Review and Editing. Joseph O. Odey and Adedapo S Adeyinka: Resources, and proof-reading.

  4. Competing interests: All authors declare zero financial or inter-personal conflict of interest that could have influenced the research work or results reported in this research paper.

  5. Research funding: This research was not funded by any Governmental or Non-Governmental Agency.

  6. Data availability: All data are contained within the manuscript.

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Supplementary Material

This article contains supplementary material (https://doi.org/10.1515/zpch-2023-0349).

Received: 2023-08-31
Accepted: 2023-10-25
Published Online: 2023-11-13
Published in Print: 2023-12-15

© 2023 Walter de Gruyter GmbH, Berlin/Boston

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  2. Review Article
  3. A review on application of green nanoparticles from neem and eucalyptus
  4. Original Papers
  5. The effects of vitamins C and E on the redox parameters of cytochrome P450 3A4
  6. A novel near-infrared fluorescent probe for cysteine and application in bioimaging
  7. Development of TiO2/Al2O3 based Mg composite materials: properties and applications
  8. Radio-lytic degradation of reactive dyes in aqueous solution: comparative analysis using gamma/H2O2 and UV/H2O2 processes
  9. Adsorption of pentabromodiphenylether pollutant by metals (Si, Ge, Sn) encapsulated Zn12O12 nanoclusters: a computational study
  10. DFT, molecular docking and molecular dynamics simulations of 2-imino-4-oxo-1,3-thiazolidine hydrochloride and its activity against Bacillus pasteurii urease
  11. Potential applications of low-cost Brazilian corn starch as an adsorbent for removing the Acid Violet 19 contaminant from river water
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https://doi.org/10.1515/zpch-2023-0349
Keywords for this article
flame retardants; sensor; DFT; adsorption; sensor mechanism

Articles in the same Issue

  1. Frontmatter
  2. Review Article
  3. A review on application of green nanoparticles from neem and eucalyptus
  4. Original Papers
  5. The effects of vitamins C and E on the redox parameters of cytochrome P450 3A4
  6. A novel near-infrared fluorescent probe for cysteine and application in bioimaging
  7. Development of TiO2/Al2O3 based Mg composite materials: properties and applications
  8. Radio-lytic degradation of reactive dyes in aqueous solution: comparative analysis using gamma/H2O2 and UV/H2O2 processes
  9. Adsorption of pentabromodiphenylether pollutant by metals (Si, Ge, Sn) encapsulated Zn12O12 nanoclusters: a computational study
  10. DFT, molecular docking and molecular dynamics simulations of 2-imino-4-oxo-1,3-thiazolidine hydrochloride and its activity against Bacillus pasteurii urease
  11. Potential applications of low-cost Brazilian corn starch as an adsorbent for removing the Acid Violet 19 contaminant from river water
  12. Silver, copper, and cobalt trimetallic nanoparticles; synthesis, characterization and its application as adsorbent for acid blue 7 dye
  13. Unraveling the surface activity and micellization characteristics of linear alkyl benzene sulfonate in aqueous solution
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