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First-principles calculations of Mg2FeH6 under high pressures and hydrogen storage properties

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Abstract

We report on structural properties, elastic constants, mechanical and dynamical stabilities, electronic band structure, and hydrogen storage applications of Mg2FeH6 at zero and high-pressure effects. The work has been realized within the full-potential linearized augmented plane wave method. At zero pressure, the material under study is stable and has a ductile nature. The electronic structure of the material of interest is determined to be X-X wide direct band gap semiconductor with an energy of 1.88 eV. The hydrogen storage capacity wt (%) and the hydrogen desorption temperature are reported as 5.473 and 625.47 K respectively. The Debye temperature ϴD is recorded as 698 K using the elastic constants and about 775 K using the Gibbs calculations. Under high-pressure effect up to 80 GPa, the semiconductor still be an X-X semiconductor with an energy gap of 3.91 eV. The Debye temperature ϴD increases monotonically up to about 1120 K at 80 GPa when using the calculated elastic constants whereas the desorption temperature decreases from 650 to 0 K by increasing pressure from 0 to about 87 GPa.

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No data and materials were used for the research described in the article.

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Authors and Affiliations

  1. Materials Science and Informatics Laboratory, Faculty of Science, University of Djelfa, 17000, Djelfa, Algeria

    H. Ziani & A. Gueddim

  2. Laboratory of Materials Physics and Its Application, Faculty of Science, University of M’sila, 28000, M’sila, Algeria

    N. Bouarissa

Authors
  1. H. Ziani
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  2. A. Gueddim
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  3. N. Bouarissa
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N. Bouarissa and A. Gueddim wrote the main manuscript text and H. Ziani prepared figures. All authors reviewed the manuscript.

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Correspondence to N. Bouarissa.

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Ziani, H., Gueddim, A. & Bouarissa, N. First-principles calculations of Mg2FeH6 under high pressures and hydrogen storage properties. J Mol Model 29, 59 (2023). https://doi.org/10.1007/s00894-023-05463-1

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