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Adsorption behavior of hydrogen selenide gas on the surfaces of pristine and Ni-doped X12Y12 (X=Al, B and Y=N, P) nano-cages: a first-principles study

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Abstract

Fullerene-like nanocages are being highly investigated in recent times for gas sensing applications. In this work, we explored the hydrogen selenide (H2Se) gas adsorption on the surfaces of pure and Ni-doped fullerene-like Al12N12 (AlN), Al12P12 (AlP), B12N12 (BN), and B12P12 (BP) nanocages using density functional theory (DFT). The interaction of H2Se gas with BN, BP, and Ni-doped BN nanocages exhibit low adsorption energy, whereas AlN, AlP, and Ni-decorated B12P12 (Ni_BP) exhibit higher adsorption energy. To obtain better insight into the interaction of H2Se gas with the nanocages; dipole moment, HOMO-LUMO orbitals, NBO charge transfer, global indices, thermodynamic parameters, DOS, and UV spectrum are examined. The QTAIM analysis is also performed to know more about the microscopic insight of sensing behavior and the intermolecular bonding nature. Thus, our calculated results indicate that AlN, AlP, and Ni-doped nanocages are promising candidates for sensing of H2Se gas.

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The data used to support the findings of this study are available from the corresponding author upon request.

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Acknowledgements

We would like to thank the Department of Physics, Computational Condensed Matter Physics Laboratory at Jahangirnagar University,Savar, Dhaka, Bangladesh, for their software support. We would like to thank Jashore University of Science and Technology (JUST) for enabling us to execute the optimized nanostructures at the Department of Physics under the Faculty of Science.

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Authors and Affiliations

  1. Department of Physics, Jashore Univerisity of Science and Technology, Jashore, 7408, Bangladesh

    Antu Das, Palash Dhali, Adita Afrin Oishi, Debashis Roy & Md. Mehade Hasan

  2. Department of Chemical and Biomolecular Engineering, University of Houston, Houston, TX, USA

    Ali Shokuhi Rad

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Contributions

Antu Das: conceptualization, formal analysis, investigation, writing—original draft,Palash Dhali: writing, formal analysis, review and editing, Adita Afrin Oishi: writing, formal analysis, review and editing, Debashis Roy: review and editing, formal analysis, Ali Shokuhi Rad:review, Md. Mehade Hasan: visualization, writing—review and editing, supervision.

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Das, A., Dhali, P., Oishi, A.A. et al. Adsorption behavior of hydrogen selenide gas on the surfaces of pristine and Ni-doped X12Y12 (X=Al, B and Y=N, P) nano-cages: a first-principles study. Struct Chem 34, 1439–1456 (2023). https://doi.org/10.1007/s11224-022-02105-9

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