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Electrochemical sensing and detection of phosgene and thiophosgene chemical warfare agents (CWAs) by all-boron B38 fullerene analogue: a DFT insight

  • Munazza Idrees , Muhammad Usman Khan ORCID logo EMAIL logo , Junaid Yaqoob , Ghulam Mustafa , Abida Anwar , Muhammad Umar Khan , Abrar Ul Hassan and Tansir Ahamad
Published/Copyright: February 19, 2024
Zeitschrift für Physikalische Chemie
From the journal Zeitschrift für Physikalische Chemie Volume 238 Issue 9

Abstract

Chemical warfare agents (CWAs) are very toxic and dangerous to all forms of life. With the purpose of protecting environment and human health, it is essential to identify and eliminate these threats quickly and effectively. B38 nanocage as a sensor is rarely discussed therefore the detection of harmful CWAs (phosgene and thiophosgene) by using the B38 nanocage has been examined using density functional theory (DFT) parameters. Optimized geometries, adsorption energies, NCI, NBO, FMO and QTAIM studies have been used to analyze the interactions between CWAs and the B38 nanocage. The adsorption energy values indicate that CWAs are adsorbed on the B38 nanocage in a stable manner and the reaction is exothermic. The complex T-S@B38-B have the greatest conductivity, lowest stability and maximum sensitivity due to its narrow energy gap of 1.9648 eV while complex T-S@B38-6r, with the highest energy gap of 1.9988 eV is the most stable. The global reactivity parameters indicate that the complex T-S@B38-B has the highest electrophilicity index, the lowest chemical hardness and the highest chemical softness and resultantly leads to highest sensitivity. Van der Waals forces are present between the B38 nanocage and CWAs as shown by NCI and QTAIM studies. The formation of new energy level in PDOS of B38 results into the interaction of CWAs with the surface of B38. Nanocage sensing capacity is evaluated by measuring Eg value, sensitivity and recovery time of the complex. B38 has the highest sensitivity and shortest recovery time for T-S@B38-B and P-Cl@B38-B complex with 5.90 × 10−3 and 2.78259 × 10−12 s values which results the B38 nanocage is more effective sensor for detecting CWAs. Consequently, B38 nanocage is recommended as fine future sensor for the sensing of phosgene and thiophosgene.

Keywords: DFT; B38 nanocage; chemical warfare agents (CWAs); thiophosgene gas; phosgene gas; sensor mechanism
Corresponding author: Muhammad Usman Khan, Department of Chemistry, University of Okara, Okara 56300, Pakistan, E-mail:

Funding source: The authors thank the Researchers Supporting Project number (RSP2024R6), King Saud University, Riyadh, Saudi Arabia

Award Identifier / Grant number: Researchers Supporting Project number (RSP2024R6)

Acknowledgments

The authors thank the Researchers Supporting Project number (RSP2024R6), King Saud University, Riyadh, Saudi Arabia.

  1. Research ethics: This work does not contain any studies with human participants or animals by any of the authors.

  2. Author contributions: All authors contributed efficiently and dedicatedly in this manuscript and their credit to this manuscript is summarized as; Munazza Idrees contributed to the writing-original draft, investigation, validation, visualization, formal analysis, acquisition and interpretation of data. Muhammad Usman Khan had substantial contribution to the research design, conceptualization, methodology, project administration, investigation, data curation, supervision, review & editing and approval of the submitted version of the manuscript. Junaid Yaqoob had substantial contributions to the formal analysis, visualization, data curation, validation, writing - review & editing. Ghulam Mustafa, Abida Anwar and Muhammd Umar Khan had substantial contributions to the visualization, data curation, validation, writing - review & editing. Abrar Ul Hassan had substantial contribution to the formal analysis, interpretation of data, validation, software, writing-review & editing. Tansir Ahamad had substantial contributions to the funding, acquisition, software, data curation, resources, investigation, writing - review & editing.

  3. Competing interests: The authors declare that they have no conflict of interest.

  4. Research funding: The authors thank the Researchers Supporting Project number (RSP2024R6), King Saud University, Riyadh, Saudi Arabia.

  5. Data availability: Data available within the article or its supplementary materials.

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Supplementary Material

The online version of this article offers supplementary material (https://doi.org/10.1515/zpch-2023-0572).

Received: 2023-12-24
Accepted: 2024-01-24
Published Online: 2024-02-19
Published in Print: 2024-09-25

© 2024 Walter de Gruyter GmbH, Berlin/Boston

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  6. Kinetics, equilibrium and thermodynamics investigations of polypyrrole and polyaniline composites with Oryza sativa biomass for the removal of Nitenpyram insecticide
  7. Remediation of pesticides, acetamiprid and imidacloprid from aqueous solutions using cellulose derived from sawdust of Populus nigra
  8. Rice husk composite with polyaniline, sodium alginate and polypyrrole: naphthalene adsorption kinetics, equilibrium and thermodynamic studies
  9. Graphene oxide composite as a novel corrosion inhibitor for N80 steel in 15 % HCl: experimental and quantum chemical examinations
  10. Molecular level interaction, molecular structure, chemical reactivity, electronic and topological exploration and docking studies of 1-acetyl-4-piperidinecarboxylic acid
  11. Exploring the dynamics of halogen and hydrogen bonds in halogenated coumarins
  12. Electrochemical sensing and detection of phosgene and thiophosgene chemical warfare agents (CWAs) by all-boron B38 fullerene analogue: a DFT insight
https://doi.org/10.1515/zpch-2023-0572
Keywords for this article
DFT; B38 nanocage; chemical warfare agents (CWAs); thiophosgene gas; phosgene gas; sensor mechanism

Articles in the same Issue

  1. Frontmatter
  2. Review Article
  3. The assessment of pollutant waste generated by battery and its effect on the environment: a concise review
  4. Original Papers
  5. Biosynthesis of ZnO/Ag nanocomposites heterostructure for efficient photocatalytic degradation of antibiotics and synthetic dyes
  6. Kinetics, equilibrium and thermodynamics investigations of polypyrrole and polyaniline composites with Oryza sativa biomass for the removal of Nitenpyram insecticide
  7. Remediation of pesticides, acetamiprid and imidacloprid from aqueous solutions using cellulose derived from sawdust of Populus nigra
  8. Rice husk composite with polyaniline, sodium alginate and polypyrrole: naphthalene adsorption kinetics, equilibrium and thermodynamic studies
  9. Graphene oxide composite as a novel corrosion inhibitor for N80 steel in 15 % HCl: experimental and quantum chemical examinations
  10. Molecular level interaction, molecular structure, chemical reactivity, electronic and topological exploration and docking studies of 1-acetyl-4-piperidinecarboxylic acid
  11. Exploring the dynamics of halogen and hydrogen bonds in halogenated coumarins
  12. Electrochemical sensing and detection of phosgene and thiophosgene chemical warfare agents (CWAs) by all-boron B38 fullerene analogue: a DFT insight
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