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

Abstract

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.

Keywords

• b3lyp
• ccsd(t)
• potential energy surfaces
• alumohydrides
• borohydrides
• dehydration
• hydrogen fuel
• hydrogen energetics