Catalytic generation of molecular hydrogen from hydrazine using lithium and beryllium hydrides

The catalytic effect of LiH, 2LiH, BeH2 and 2BeH2 on the hydrogen release from hydrazine is studied using quantum chemical calculations. Potential energy surfaces of the relevant reactions are constructed using MP2 and CCSD(T) methods and the aug-cc-pVnZ basis functions and extrapolated to the complete basis sets. No extra energy is needed for hydrogen release, and regeneration of the catalyst in the case of 2LiH. A small amount of energy is needed for the regeneration of 2BeH2. The results suggest the capacities of small hydride molecules to act as efficient catalysts for H2 production.