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DFT Study of PH3 Physisorption and Chemisorptions on Boron Nitride Nanotubes

  • Physical Chemistry of Nanoclusters and Nanomaterials
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Abstract

The adsorption of PH3 molecules on the NiB,N-doped(4,4) and (5,5) BNNTS surfaces has been investigated using density functional theory (DFT). The adsorption energies, geometric and electronic structures of the adsorbed systems were studied to judge the possible application of NiB,N-doped BNNTS in PH3 monitoring systems. Our calculated results showed that NiB,N-doped BNNTS had much higher adsorption energy and shorter binding distances than pure BNNTS owning to chemisorptions of the PH3 molecule. The obtained density of states (DOS) and frontier orbitals demonstrated that the orbital hybridization was obvious between the PH3 molecule and NiB,N-doped BNNTS. However, due to weak physisorption according to the total electron density maps, there was no evidence for hybridization between PH3 molecule and pure BNNTS. It was shown that after doping of Ni atom, the primary symmetry of BNNTS decreased which enhanced the chemical activity of BNNTS towards PH3 molecules. According to the obtained results, we highlight the high potential application of NiB,N-doped BNNTS in the design and fabrication of PH3 sensing devices.

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Authors and Affiliations

  1. Department of Chemistry, University of Kashan, Kashan, Iran

    Mahdi Rakhshi & Hossein Rasa

  2. Department of Chemical Engineering, University of Kashan, Kashan, Iran

    Mohsen Mohsennia

  3. Institute of Nanoscience and Nanotechnology, University of Kashan, Kashan, Iran

    Mohsen Mohsennia

Authors
  1. Mahdi Rakhshi
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  2. Mohsen Mohsennia
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  3. Hossein Rasa
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Correspondence to Mohsen Mohsennia.

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Rakhshi, M., Mohsennia, M. & Rasa, H. DFT Study of PH3 Physisorption and Chemisorptions on Boron Nitride Nanotubes. Russ. J. Phys. Chem. 92, 540–546 (2018). https://doi.org/10.1134/S0036024418030172

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  • DOI: https://doi.org/10.1134/S0036024418030172

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