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Hydride–Hydride Bonding Interactions in the Hydrogen Storage Materials AlH3, MgH2, and NaAlH4

Authors

  • Dr. Peter Sirsch,

    Corresponding author
    1. Department of Chemistry, University of New Brunswick, Fredericton, NB, E3B5A3 (Canada), Fax: (+1) 506-453-4981
    2. Institut für Anorganische Chemie, Universität Tübingen, Auf der Morgenstelle 18, 72076 Tübingen (Germany), Fax: (+49) 7071-29-2436
    • Department of Chemistry, University of New Brunswick, Fredericton, NB, E3B5A3 (Canada), Fax: (+1) 506-453-4981
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  • Franklin N. Che,

    1. Department of Chemistry, University of New Brunswick, Fredericton, NB, E3B5A3 (Canada), Fax: (+1) 506-453-4981
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  • James T. Titah,

    1. Department of Chemistry, University of New Brunswick, Fredericton, NB, E3B5A3 (Canada), Fax: (+1) 506-453-4981
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  • Prof. Dr. G. Sean McGrady

    Corresponding author
    1. Department of Chemistry, University of New Brunswick, Fredericton, NB, E3B5A3 (Canada), Fax: (+1) 506-453-4981
    • Department of Chemistry, University of New Brunswick, Fredericton, NB, E3B5A3 (Canada), Fax: (+1) 506-453-4981
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Abstract

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Force of attraction: The structures and electron distribution of the hydrogen storage materials AlH3, MgH2, and NaAlH4 were explored in detail. Topological analysis of DFT-computed electron densities revealed a plethora of stabilizing interactions between negatively charged hydrogen atoms in these and other hydrides of light metals (see diagram), some of which are remarkably strong and might play a role in the desorption of hydrogen.

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