QUANTUM-CHEMICAL SIMULATION OF MOLECULAR HYDROGEN ABSTRACTION FROM THE ZnMg(BH) · 4NH BICATIONS COMPLEX

Within the framework of the cluster approach using the 6-31G* basis set and the hybrid density functional (B3LYP), was modeled successive abstraction of H from the [ZnMg(BH) 4NH] and [ZnMg(BH) 8NH] complexes. It was found that to start the dehydrogenation process, it is necessary to overcome the energy barrier of ~1.25 eV, then the process proceeds with the release of energy until about 70% of the available H is extracted, for a higher degree of conversion additional energy costs will be required. The cleavage of H molecules occurs through a number of intermediate structures of varying complexity with the significant participation of metal cations and the formation of fragments of chains based on B-N bonds containing fragments of N-H and B-H, which can be detected by IR spectroscopy, when dehydrogenation is stopped.