科研之友
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摘要
The decomposition mechanism of zinc ammine borohydride ([Zn(NH3)(2)] [BH4](2)) has been studied by density functional theory calculation. The release of B2H6 and BH3 is predicted to be kinetically and/or thermodynamically unfavorable for [Zn(NH3)(2)][BH4](2), in agreement with experimental results that no boranes were detected during decomposition. The climbing image nudged elastic band calculation and ab initio molecular dynamics simulations indicate the formation of NH3BH3- and B2H7- intermediates during decomposition of [Zn(NH3)(2)][BH4](2), which is different from that observed for other reported ammine metal borohydrides. The dehydrogenation occurs through reaction pathways involving transfer of hydrides from the Zn cation to BH4- or transfer of protons from NH3BH3 to NH3.
