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Thiophosgene Detection by Ag-Decorated AlN Nanotube: A Mechanical Quantum Survey

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Abstract

The density functional B3LYP is used to investigate the effect of decorating the silver (Ag) atom on the sensing capability of an AlN nanotube (AlN-NT) in detecting thiophosgene (TP). There is a weak interaction between the pristine AlN-NT and TP with the sensing response (SR) of approximately 9.4. Decoration of the Ag atom into the structure of AlN-NT causes the adsorption energy of TP to decrease from − 6.2 to − 22.5 kcal/mol. Also, the corresponding SR increases significantly to 100.5. Moreover, the recovery time when TP is desorbed from the surface of the Ag-decorated AlN-NT (Ag@AlN-NT) is short, i.e., 24.9 s. The results show that Ag@AlN-NT can selectively detect TP among other gases, such as N2, O2, CO2, CO, and H2O.

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Authors and Affiliations

  1. College of Pharmacy, The University of Mashreq, Baghdad, Iraq

    Hiba A. Ghani

  2. College of Dentistry, The Islamic University, Najaf, Iraq

    Ghadeer Sabah Bustani

  3. Department of Civil Engineering, Dijlah University College, Al-Masafi Street, Baghdad, 00964, Iraq

    Mohanad Hatem Shadhar

  4. Department of Biomedical Engineering, Al-Mustaqbal University College, Babylon, Iraq

    Rasha Fadhel Obaid

  5. Medical Laboratory Techniques Department, Al-Turath University College, Baghdad, Iraq

    Mustafa M. Kadhim

  6. Medical Laboratory Techniques Department, Al-Farahidi University, Baghdad, Iraq

    Mustafa M. Kadhim

  7. Department of Chemistry, College of Science, Mustansiriyah University, Baghdad, Iraq

    Ahmed Mahdi Rheima

  8. Department of Optics Techniques, Dijlah University College, Al-Masafi Street, Al-Dora, Baghdad, 00964, Iraq

    Ahmed Mahdi Rheima

  9. Chemistry Department, College of Science, University of Baghdad, Baghdad, Iraq

    Haider Abdulkareem Almashhadani

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  1. Hiba A. Ghani
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Ghani, H.A., Bustani, G.S., Shadhar, M.H. et al. Thiophosgene Detection by Ag-Decorated AlN Nanotube: A Mechanical Quantum Survey. J. Electron. Mater. 52, 5670–5679 (2023). https://doi.org/10.1007/s11664-023-10483-x

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