Novel sandwich-type dimetallocenes: Toward promising candidate media for high-capacity hydrogen storage

With respect to first-principles calculations, the sandwich-type dinuclear organometallic compounds as (C5H5)2TM2 (M = Sc and Ti) can adsorb up to eight hydrogen molecules. The corresponding gravimetric hydrogen-storage capacity is 6.7 wt% for (C5H5)2Ti2 and 6.8 wt% for (C5H5)2Sc2. The multimetallocenes (e.g., CpTi3Cp and CpTi4Cp) complexes can further increase the H2 adsorption capacity to 8.7 wt% and 10.4 wt%, respectively. These sandwich-type organometallocenes proposed in this work are favorable for reversible adsorption and desorption of hydrogen under ambient conditions. These predictions will likely provide a new route for developing novel high-capacity hydrogen-storage materials.

► Novel sandwich-type structures of some dimetallocenes are found from first-principles calculations. ► These dimetallocenes have high-capacity and appropriate binding energy on hydrogen storage. ► The multimetallocenes (e.g. CpTi3Cp and CpTi4Cp) complexes can further increase the H2 adsorption capacity.