1. Analysis of dehydrogenation reaction of M2H6 molecules (M=B, Al, Ga) via density functional theory
Jeremiah Aeschleman, Jianjun Liu, Lisa M. Rajan, Catherine Che, and Qingfeng Ge
Department of Chemistry and Biochemistry, Southern Illinois University Carbondale, IL 62901
The M2H6 molecules, with M=B, Al, Ga, as well as their dehydrogenation derivatives, M2Hn (n = 0 to 5), have been studied using the B3LYP/ G(2d,3p). Based on the optimized minimum energy structures at each n value, we determined reaction energies for the M2H6 M2Hn+ (6-n)/2 H2 reactions. These reaction energies represent the low limit of the energy cost to form molecular hydrogen from the corresponding M2H6. Transition state analysis for the first unimolecular step, M2H6  M2H4 + H2, showed that the reaction proceeds through a transition state of similar structures and leads to the formation of less stable intermediate product states.
Potential energy profile of the first unimolecular dehydrogenation step for M2H6.