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

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

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 a...

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Veröffentlicht in:Chemistry : a European journal 2012-07, Vol.18 (31), p.9476-9480
Hauptverfasser: Sirsch, Peter, Che, Franklin N., Titah, James T., McGrady, G. Sean
Format: Artikel
Sprache:eng
Schlagworte:
anion-anion interactions
Chemistry
electron density
hydrides
hydrogen
quantum chemistry
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Zusammenfassung: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.
ISSN:0947-6539
1521-3765
DOI:10.1002/chem.201200803