High-capacity Hydrogen Storage on Novel Sandwich-like Binuclear Compounds: N_4-M_2-N_4 (M = Sc and Ti)

With respect to the first principle calculations, we predicted that two pairs of transition metals (e.g., Sc2 and Ti2) can be interbedded between two tetranitrogen rings to form two sandwich-like binuclear complexes respectively (e.g. N4Sc2N4 and N4Ti2N4). These two complexes can adsorb up to eight and ten hydrogen molecules, corresponding to a gravimetric storage capacity of 7.7 and 9.9 wt%, respectively. These sandwich-type complexes proposed in this work are favorable for reversible adsorption and desorption of hydrogen at ambient conditions. The results are helpful for the development of a new class of high-capacity hydrogen-storage media.