In:
Chinese Journal of Chemical Physics, AIP Publishing, Vol. 25, No. 6 ( 2012-12-01), p. 676-680
Abstract:
Borohydrides have been recently hightlighted as prospective new materials due to their high gravimetric capacities for hydrogen storage. It is, therefore, important to understand the underlying dehydrogenation mechanisms for further development of these materials. We present a systematic theoretical investigation on the dehydrogenation mechanisms of the Mg2(BH4)2(NH2)2 compounds. We found that dehydrogenation takes place most likely via the intermolecular process, which is favorable both kinetically and thermodynamically in comparison with that of the intramolecular process. The dehydrogenation of Mg2(BH4)2(NH2)2 initially takes place via the direct combination of the hydridic H in BH4− and the protic H in NH2−, followed by the formation of Mg—H and subsequent ionic recombination of Mg—Hδ− ··· Hδ+−N.
Type of Medium:
Online Resource
ISSN:
1674-0068
,
2327-2244
DOI:
10.1088/1674-0068/25/06/676-680
Language:
English
Publisher:
AIP Publishing
Publication Date:
2012
detail.hit.zdb_id:
2381472-X
SSG:
6,25
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