Multidecker organometallic complexes for hydrogen storage

Calculations based on density functional theory show that TiC3B2H5 multidecker complexes can not only store up to 5.1 wt % hydrogen reversibly in nearly molecular form, but, with an average binding energy of 0.58 eV/H-2 molecule, they also possess the thermodynamics and kinetics of an ideal hydrogen storage material. In addition, these complexes can be synthesized by capping the metal atoms with the organic molecules so that clustering of Ti is prevented during repeated hydrogen cycling. Unlike NaAlH4, which is a leading candidate for reversible hydrogen storage with a gravimetric density of 5.6 wt %, TiC3B2H5 multidecker complexes have the added advantage that they can operate without any catalysts. Practical applications of the predicted complexes in hydrogen storage are feasible as transition metal decorated C3B2H5 complexes have already been synthesized in the laboratory.