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

James Tembei Titah; Franklin Che Ngwa; Mamadou Guy-Richard Kone

doi:doi:10.11648/j.ijctc.20200801.12

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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

James Tembei Titah, Franklin Che Ngwa, Mamadou Guy-Richard Kone

Published in International Journal of Computational and Theoretical Chemistry (Volume 8, Issue 1)

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), 2024. Published by Science Publishing Group

Keywords

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

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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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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
PY  - 2020
N1  - https://doi.org/10.11648/j.ijctc.20200801.12
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
SP  - 11
EP  - 18
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
IS  - 1
ER  -

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Author Information

James Tembei Titah

Department of Chemistry, University of New Brunswick, Fredericton, Canada
Franklin Che Ngwa

Department of Chemistry, University of New Brunswick, Fredericton, Canada
Mamadou Guy-Richard Kone

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

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Plain Text BibTeX RIS

APA Style

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
PY  - 2020
N1  - https://doi.org/10.11648/j.ijctc.20200801.12
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
SP  - 11
EP  - 18
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
IS  - 1
ER  -

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