Theoretical study of activation barriers for the stepwise dehydrogenation reactions of ammine magnesium borohydride and alumohydride complexes

Тонкие химические технологии

O. P. Charkin¹  A. A. Mikhaylin¹  N. M. Klimenko² 

[1] M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571;Институт проблем химической физики РАН, г. Черноголовка;

关键词: b3lyp;    ccsd(t);    potential energy surfaces;    alumohydrides;    borohydrides;    dehydration;    hydrogen fuel;    hydrogen energetics;   

DOI  :  

来源: DOAJ

【 摘 要 】

Theoretical calculations of the potential energy surfaces along the minimum energy pathway have been performed for elementary step-wise dehydration reactions of ammine magnesium borohydride and alumohydride complexes Mg(MH4)2(NH3)2 and their dimers [Mg(MH4)2(NH3)2]2 (M = В и Al) by using the density functional (B3LYP) and coupled cluster (CCSD(T)) methods with the 6-311++G** basis set.

【 授权许可】

Unknown