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Importance of Hydride-Hydride Interaction in the Stabilization of LiH, NaH, KH, LiAlH4, NaAlH4, and Li3AlH6 as Solid-State Systems for Hydrogen Storage

Received: 11 December 2019     Accepted: 24 December 2019     Published: 7 January 2020
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Abstract

The solid-state structures of LiH, NaH, KH, LiAlH4, NaAlH4 and Li3AlH6 have been explored in details as potential hydrogen-storage materials using computational electron density methods; the full-potential linearized augmented plane wave (FPLAPW) method plus local orbital (FPLAPW+lo) embodied in the WIEN2k package code. Topological analysis of their DFT-computed electron densities in tandem with Bader’s Atoms in Molecules (AIM) theory reveals a plethora of stabilizing interactions some of which are really strong. With the exception of NaH and KH, which do not contain the hydride-hydride bonding, the rest of the metal hydrides; LiH, LiAlH4, NaAlH4 and Li3AlH6 show an increasing number of hydride-hydride interactions that contribute to the stabilization of their three-dimensional (3-D) solid-state structures. Even though these hydride-hydride interactions are weaker compared to the M-H counterparts, their multiplicity greatly contributes to the stability of these metal hydrides. Results from their electron density studies reveal that the number of hydride-hydride interactions in these binary and complex metal hydrides increase with the complexity of the solid-state structures. LiAlH4 is more stable compared to NaAlH4, Li3AlH6, and LiH. NaH and KH were seen to be the least stable solid-state structures. It is suggested that the presence of these hydride-hydride interactions play a significant role in the mediation or understanding of the reaction mechanism leading to the release of hydrogen from these solid-state systems.

Published in International Journal of Computational and Theoretical Chemistry (Volume 8, Issue 1)
DOI 10.11648/j.ijctc.20200801.12
Page(s) 11-18
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2020. Published by Science Publishing Group

Keywords

Atoms in Molecules, DFT Calculations, Electron Density, Hydride-hydride Interaction, Topological Analysis

References
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Cite This Article
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    James Tembei Titah, Franklin Che Ngwa, Mamadou Guy-Richard Kone. (2020). Importance of Hydride-Hydride Interaction in the Stabilization of LiH, NaH, KH, LiAlH4, NaAlH4, and Li3AlH6 as Solid-State Systems for Hydrogen Storage. International Journal of Computational and Theoretical Chemistry, 8(1), 11-18. https://doi.org/10.11648/j.ijctc.20200801.12

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    ACS Style

    James Tembei Titah; Franklin Che Ngwa; Mamadou Guy-Richard Kone. Importance of Hydride-Hydride Interaction in the Stabilization of LiH, NaH, KH, LiAlH4, NaAlH4, and Li3AlH6 as Solid-State Systems for Hydrogen Storage. Int. J. Comput. Theor. Chem. 2020, 8(1), 11-18. doi: 10.11648/j.ijctc.20200801.12

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    AMA Style

    James Tembei Titah, Franklin Che Ngwa, Mamadou Guy-Richard Kone. Importance of Hydride-Hydride Interaction in the Stabilization of LiH, NaH, KH, LiAlH4, NaAlH4, and Li3AlH6 as Solid-State Systems for Hydrogen Storage. Int J Comput Theor Chem. 2020;8(1):11-18. doi: 10.11648/j.ijctc.20200801.12

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  • @article{10.11648/j.ijctc.20200801.12,
      author = {James Tembei Titah and Franklin Che Ngwa and Mamadou Guy-Richard Kone},
      title = {Importance of Hydride-Hydride Interaction in the Stabilization of LiH, NaH, KH, LiAlH4, NaAlH4, and Li3AlH6 as Solid-State Systems for Hydrogen Storage},
      journal = {International Journal of Computational and Theoretical Chemistry},
      volume = {8},
      number = {1},
      pages = {11-18},
      doi = {10.11648/j.ijctc.20200801.12},
      url = {https://doi.org/10.11648/j.ijctc.20200801.12},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20200801.12},
      abstract = {The solid-state structures of LiH, NaH, KH, LiAlH4, NaAlH4 and Li3AlH6 have been explored in details as potential hydrogen-storage materials using computational electron density methods; the full-potential linearized augmented plane wave (FPLAPW) method plus local orbital (FPLAPW+lo) embodied in the WIEN2k package code. Topological analysis of their DFT-computed electron densities in tandem with Bader’s Atoms in Molecules (AIM) theory reveals a plethora of stabilizing interactions some of which are really strong. With the exception of NaH and KH, which do not contain the hydride-hydride bonding, the rest of the metal hydrides; LiH, LiAlH4, NaAlH4 and Li3AlH6 show an increasing number of hydride-hydride interactions that contribute to the stabilization of their three-dimensional (3-D) solid-state structures. Even though these hydride-hydride interactions are weaker compared to the M-H counterparts, their multiplicity greatly contributes to the stability of these metal hydrides. Results from their electron density studies reveal that the number of hydride-hydride interactions in these binary and complex metal hydrides increase with the complexity of the solid-state structures. LiAlH4 is more stable compared to NaAlH4, Li3AlH6, and LiH. NaH and KH were seen to be the least stable solid-state structures. It is suggested that the presence of these hydride-hydride interactions play a significant role in the mediation or understanding of the reaction mechanism leading to the release of hydrogen from these solid-state systems.},
     year = {2020}
    }
    

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  • TY  - JOUR
    T1  - Importance of Hydride-Hydride Interaction in the Stabilization of LiH, NaH, KH, LiAlH4, NaAlH4, and Li3AlH6 as Solid-State Systems for Hydrogen Storage
    AU  - James Tembei Titah
    AU  - Franklin Che Ngwa
    AU  - Mamadou Guy-Richard Kone
    Y1  - 2020/01/07
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    DO  - 10.11648/j.ijctc.20200801.12
    T2  - International Journal of Computational and Theoretical Chemistry
    JF  - International Journal of Computational and Theoretical Chemistry
    JO  - International Journal of Computational and Theoretical Chemistry
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    PB  - Science Publishing Group
    SN  - 2376-7308
    UR  - https://doi.org/10.11648/j.ijctc.20200801.12
    AB  - The solid-state structures of LiH, NaH, KH, LiAlH4, NaAlH4 and Li3AlH6 have been explored in details as potential hydrogen-storage materials using computational electron density methods; the full-potential linearized augmented plane wave (FPLAPW) method plus local orbital (FPLAPW+lo) embodied in the WIEN2k package code. Topological analysis of their DFT-computed electron densities in tandem with Bader’s Atoms in Molecules (AIM) theory reveals a plethora of stabilizing interactions some of which are really strong. With the exception of NaH and KH, which do not contain the hydride-hydride bonding, the rest of the metal hydrides; LiH, LiAlH4, NaAlH4 and Li3AlH6 show an increasing number of hydride-hydride interactions that contribute to the stabilization of their three-dimensional (3-D) solid-state structures. Even though these hydride-hydride interactions are weaker compared to the M-H counterparts, their multiplicity greatly contributes to the stability of these metal hydrides. Results from their electron density studies reveal that the number of hydride-hydride interactions in these binary and complex metal hydrides increase with the complexity of the solid-state structures. LiAlH4 is more stable compared to NaAlH4, Li3AlH6, and LiH. NaH and KH were seen to be the least stable solid-state structures. It is suggested that the presence of these hydride-hydride interactions play a significant role in the mediation or understanding of the reaction mechanism leading to the release of hydrogen from these solid-state systems.
    VL  - 8
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Author Information
  • Department of Chemistry, University of New Brunswick, Fredericton, Canada

  • Department of Chemistry, University of New Brunswick, Fredericton, Canada

  • Faculty of Fundamental and Applied Sciences (UFR SFA), Nangui Abrogoua University, Abidjan, Ivory Coast

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