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Formation of an intermediate compound with a B_(12)H_(12) cluster: experimental and theoretical studies on magnesium borohydride Mg(BH_4)_2

机译:具有B_(12)H_(12)团簇的中间体化合物的形成:硼氢化镁Mg(BH_4)_2的实验和理论研究

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Experimental and theoretical studies on Mg(BH_4)_2 were carried out from the viewpoint of the formation of the intermediate compound MgB_(12)H_(12) with B_(12)H_(12) cluster. The full dehydriding and partial rehydriding reactions of Mg(BH_4)_2 occurred according to the following multistep reaction: Mg(BH_4)_2_ú1/6MgB_(12)H_(12) + 5/6MgH_2 + 13/6H_2 H MgH_2 + 2B + 3H_2 H Mg + 2B + 4H_2. The dehydriding reaction of Mg(BH_4)_2 starts at approximately 520 K, and 14.4 mass% of hydrogen is released upon heating to 800 K. Furthermore, 6.1 mass% of hydrogen can be rehydrided through the formation of MgB_(12)H_(12). The mechanism for the formation of MgB_(12)H_(12) under the present rehydriding condition is also discussed.
机译:从形成具有B_(12)H_(12)簇的中间化合物MgB_(12)H_(12)的角度出发,对Mg(BH_4)_2进行了实验和理论研究。 Mg(BH_4)_2的完全脱水和部分再氢化反应根据以下多步反应进行:Mg(BH_4)_2_ú1/ 6MgB_(12)H_(12)+ 5 / 6MgH_2 + 13 / 6H_2 H MgH_2 + 2B + 3H_2 H镁+ 2B + 4H_2。 Mg(BH_4)_2的脱水反应在大约520 K开始,加热到800 K时释放出14.4质量%的氢。此外,通过形成MgB_(12)H_(12 )。还讨论了在当前复水条件下形成MgB_(12)H_(12)的机理。

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