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Zheng Chen Zhe-ning Chen An-an Wu Guo-tao Wu Zhi-taoXiong Ping Chen Xin Xu 《化学物理学报(中文版)》2012,25(6):676-680
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 theMg2(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 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. 相似文献
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