摘要
Borohydrides have been recently hightlighted as prospective new materials due to their high gravimetric capacities for hydrogen storage. It is, therefore, important to under- stand the underlying dehydrogenation mechanisms for further development of these ma- terials. We present a systematic theoretical investigation on the dehydrogenation mecha- nisms 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 thermo- dynamically 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 hydridie H in BH4 and the protie H in NH2-, followed by the formation of Mg-H and subsequent ionic recombination of Mg-Hδ-…Hδ＋-N.
