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A density-functional theory of hydrogen adsorption on indium nitride nanotubes

  • Theoretical Inorganic Chemistry
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Abstract

First-principles calculations based on density functional theory (DFT) are used to study the chemisorption properties of one, two, and four hydrogen atoms on the zigzag and armchair single-walled InN nanotubes (InNNTs).The results indicate that the H atom is strongly bounded to the exterior wall of (4, 4) InNNTs compared with the (7, 0) InNNTs, while the chemisorption energies corresponding to the most stable configuration of H2 dissociation and a single H atom are found to be–3.85 and–3.26 eV, respectively. Furthermore, the effect of the hydrogen storage on the geometries and electronic properties of related InN nanotubes were also discussed. The computed density of states (DOS) indicates that the energy gap of the zigzag and armchair InN nanotubes on hydrogen adsorptions are significantly decreased which can increase the electrical conductance of the tubes. Therefore, InN nanotubes due to the high binding energy can be used for hydrogen storage.

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Authors and Affiliations

  1. Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran

    Mohammad T. Baei

  2. Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran

    E. Tazikeh Lemeski

  3. Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran

    Alireza Soltani

Authors
  1. Mohammad T. Baei
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  2. E. Tazikeh Lemeski
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  3. Alireza Soltani
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Correspondence to Alireza Soltani.

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Baei, M.T., Lemeski, E.T. & Soltani, A. A density-functional theory of hydrogen adsorption on indium nitride nanotubes. Russ. J. Inorg. Chem. 62, 325–335 (2017). https://doi.org/10.1134/S0036023617030044

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  • DOI: https://doi.org/10.1134/S0036023617030044

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