Volume 8, Issue 1, June 2020, Page: 11-18
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, 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
Received: Dec. 11, 2019;       Accepted: Dec. 24, 2019;       Published: Jan. 7, 2020
DOI: 10.11648/j.ijctc.20200801.12      View  671      Downloads  126
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.
Atoms in Molecules, DFT Calculations, Electron Density, Hydride-hydride Interaction, Topological Analysis
To cite this article
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, International Journal of Computational and Theoretical Chemistry. Vol. 8, No. 1, 2020, pp. 11-18. doi: 10.11648/j.ijctc.20200801.12
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