Adsorption behavior of hydrogen selenide gas on the surfaces of pristine and Ni-doped $ X_{12} %$ Y_{12} $ (X=Al, B and Y=N, P) nano-cages: a first-principles study
Abstract Fullerene-like nanocages are being highly investigated in recent times for gas sensing applications. In this work, we explored the hydrogen selenide ($ H_{2} $Se) gas adsorption on the surfaces of pure and Ni-doped fullerene-like $ Al_{12} %$ N_{12} $ (AlN), $ Al_{12} %$ P_{12} $ (AlP), $ B_{12} %$ N_{12} $ (BN), and $ B_{12} %$ P_{12} $ (BP) nanocages using density functional theory (DFT). The interaction of $ H_{2} $Se gas with BN, BP, and Ni-doped BN nanocages exhibit low adsorption energy, whereas AlN, AlP, and Ni-decorated $ B_{12} %$ P_{12} $ (Ni_BP) exhibit higher adsorption energy. To obtain better insight into the interaction of $ H_{2} $Se 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 $ H_{2} $Se gas..
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2022 |
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| Erschienen: |
2022 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:34 |
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| Enthalten in: |
Structural chemistry - 34(2022), 4 vom: 10. Dez., Seite 1439-1456 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Das, Antu [VerfasserIn] |
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| Links: |
Volltext [lizenzpflichtig] |
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© The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
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| doi: |
10.1007/s11224-022-02105-9 |
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| Förderinstitution / Projekttitel: |
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SPR052318559 |
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| 520 | |a Abstract Fullerene-like nanocages are being highly investigated in recent times for gas sensing applications. In this work, we explored the hydrogen selenide ($ H_{2} $Se) gas adsorption on the surfaces of pure and Ni-doped fullerene-like $ Al_{12} %$ N_{12} $ (AlN), $ Al_{12} %$ P_{12} $ (AlP), $ B_{12} %$ N_{12} $ (BN), and $ B_{12} %$ P_{12} $ (BP) nanocages using density functional theory (DFT). The interaction of $ H_{2} $Se gas with BN, BP, and Ni-doped BN nanocages exhibit low adsorption energy, whereas AlN, AlP, and Ni-decorated $ B_{12} %$ P_{12} $ (Ni_BP) exhibit higher adsorption energy. To obtain better insight into the interaction of $ H_{2} $Se 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 $ H_{2} $Se gas. | ||
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