Hydrogen release from ammonia borane and derivatives in the presence of a ruthenium complex incorporating cooperative PNP ligands

A ruthenium complex bearing cooperative PNP ligands showed unprecedented activities in homogenous catalysis of the reversible dehydrogenation of ammonia borane at both N-functionality and ethylene backbone. Quantum chemical calculations on a simple model of Ru-complex are carried out to probe the H2 release mechanism. The energy barrier for H2 formation from NH3BH3 is found to be strongly reduced with the presence of Ru-catalyst, and one additional H2 molecule can be produced. The Ru-complex can also be used as a catalyst for H2 release from other potential materials for chemical hydrogen storage such as hydrazine and ammonia alane.