A theoretical investigation of the Frustrated Lewis Pairs of C/P and B/N in the metal-free hydrogen-storage compounds

In the field of the solid state hydrogen-storage materials, boron-ammine compounds appears excellent dehydrogenation properties. But the key problems are centering on the circulation of hydrogenation and controllable dehydrogenation. However, maybe it's a huge improvement if we introduce the Frustrated Lewis Pairs (FLPs) such as Carbon-Phosphorous bonds into the hydrogen-storage compounds. Presently, we design 7 compounds containing FLPs structures and 14 pathways of (de)hydrogenation based on the experiments and compare their properties of hydrogenation kinetically and thermodynamically. The results suggest the hydrogenation is direct related to the difference between the two relevant atomic charges. It's easy to be hydrogenation between the atoms with small change of the atomic charges after the additive reaction.