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Assessing the gas sensing capability of undoped and doped aluminum nitride nanotubes

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Abstract

Context

CO2 and CO gas sensors are very important to recognize the insulation situation of electrical tools. ToCO explore the application of noble metal doped of aluminum nitride nanotubes for gas sensors, DFT computations according to the first principal theory were applied to study sensitivity, adsorption attributes, and electronic manner. In this investigation, platinum-doped aluminum nitride nanotubes were offered for the first time to analyze the adsorption towards CO2 and CO gases. Firm construction of platinum-doped aluminum nitride nanotubes (Pt-AlNNT) was investigated in four feasible places, and the binding energy of firm construction is 1.314 eV. Respectively, the adsorption energy between the CO2 and Pt-AlNNT systems was − 2.107 eV, while for instance of CO, the adsorption energy was − 3.258 eV. The mentioned analysis and computations are considerable for studying Pt-AlNNT as a new CO2 and CO gas sensor for electrical tools insulation. The current study revealed that the Pt-AlNNT possesses high selectivity and sensitivity towards CO2 and CO.

Methods

In this research, Pt-doped AlNNT (Pt-AlNNT) has been studied as sensing materials of CO and CO2 for the first time. The adsorption process of Pt-AlNNT has been computed and analyzed through the DFT approach. DFT computations by using B3LYP functional and 6–31 + G* basis sets have been applied in the GAMESS code for sensing attributes, which contribute to potential applications.

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No datasets were generated or analysed during the current study.

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Acknowledgements

This work was supported by Princess Nourah bint Abdulrahman University researchers supporting project number (PNURSP2024R205), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Faculty of Pharmacy, Middle East University, Amman, 11831, Jordan

    Mohamed J. Saadh

  2. Department of Nursing, Al-Maarif University College, Ramadi, Al-Anbar Governorate, Iraq

    Abdulrahman T. Ahmed

  3. Department of Medical Biochemical Analysis, College of Health Technology, Cihan University-Erbil, Erbil, Kurdistan Region, Iraq

    Ahmed Mahal

  4. Department of Electrical Engineering, GLA University, Mathura, 281406, India

    Subhash Chandra

  5. College of Technical Engineering, National University of Science and Technology, Dhi Qar, 64001, Iraq

    Mohammed A. Almajed

  6. Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah Bint Abdulrahman University, 11671, Riyadh, Saudi Arabia

    Hadil Faris Alotaibi

  7. Department of Medical Laboratories Technology, Al-Hadi University College, Baghdad, 10011, Iraq

    Abdul-hameed M. Hamoody

  8. Department of Medical Laboratories Technology, AL-Nisour University College, Baghdad, Iraq

    Maha Noori Shakir

  9. Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Padang, Indonesia

    Rahadian Zainul

  10. Center for Advanced Material Processing, Artificial Intelligence, and Biophysics Informatics (CAMPBIOTICS), Universitas Negeri Padang, Padang, Indonesia

    Rahadian Zainul

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  1. Mohamed J. Saadh
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  2. Abdulrahman T. Ahmed
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  3. Ahmed Mahal
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Contributions

Author Contributions Statement: M.J. Saadh, A.T Ahmed, A. Mahal: Conceptualization, Methodology, Software, Writing, Conceptualization, Methodology, Management and responsibility for the research activity planning and execution; S. Chandra, M.A. Almajed, H. F. Alotaibi, A.M. Hamoody: Methodology, Software, Writing—review & editing; M.N. Shakir. Ahmed, R. Zainul: Writing—original draft, Methodology, Software, review & editing.

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Correspondence to Rahadian Zainul.

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Saadh, M.J., Ahmed, A.T., Mahal, A. et al. Assessing the gas sensing capability of undoped and doped aluminum nitride nanotubes. J Mol Model 30, 153 (2024). https://doi.org/10.1007/s00894-024-05953-w

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