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Al-, Ga-, and In-decorated BP nanotubes as chemical sensors for 2-chloroethanol

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Abstract

B3LYP density functional is utilized for probing the effect of decorating Al, Ga, and In on the sensing performance of a boron phosphide nanotube (BPNT) in detecting the 2-chloroethanol (CHE) molecule. We predict that the interaction of pure BPNT with CHE is physisorption, and the sensing response (SR) of BPNT is approximately 6.3. The adsorption energy of CHE is about − 26.3 to − 91.1, − 96.6, and − 100.3 kJ/mol, when the Al, Ga, and In metals are decorated on the BPNT surface, respectively. This indicates that the decorated metals significantly strength the interaction. Also, the corresponding SR meaningfully rises to 19.4, 41.0, and 93.4, indicating that by increasing the atomic number of metals, the sensitivity is increased. Therefore, we found that In-decorating much more increases the sensitivity of BPNT toward CHE. The SR of metal-decorated BPNT decreases in the water solvent. Our theoretical results further support the fact that the metal-decorated BP nanostructures have practical applications.

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Authors and Affiliations

  1. Department of Medical Laboratory Techniques, Dijlah University College, Baghdad, 10021, Iraq

    Mustafa M. Kadhim

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

    Mustafa M. Kadhim

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

    Fadhil Faez Sead

  4. Al-Mustaqbal University College, Hillah, Iraq

    Abduladheem Turki Jalil

  5. Laser and Optoelectronics Engineering Department, Kut University College, Kut, Wasit, 52001, Iraq

    Taleeb Zedan Taban

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

    Ahmed Mahdi Rheima

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

    Ahmed Mahdi Rheima

  8. Dentistry Department, Al-Rasheed University College, Baghdad, Iraq

    Haider A. Almashhadani

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

    Mohanad Hatem Shadhar

  10. Department of Chemistry, University of Tabriz, Tabriz, Iran

    Sama Hamel

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  1. Mustafa M. Kadhim
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Kadhim, M.M., Sead, F.F., Jalil, A.T. et al. Al-, Ga-, and In-decorated BP nanotubes as chemical sensors for 2-chloroethanol. Monatsh Chem 153, 589–596 (2022). https://doi.org/10.1007/s00706-022-02952-6

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  • DOI: https://doi.org/10.1007/s00706-022-02952-6

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