Organometallic-complex-grafted adamantane as novel hydrogen-storage material: A first principles computation

摘要

A novel type of hydrogen-storage materials C_(10)H_(16-m)(RTinH_2)_m (m 1-4, n= 1-5, R= C_5H_4, C_6H_5) was theoretically designed by grafting the organometallic complexes C_5H_5Ti and C_6H_6Ti onto the adamantane C_(10)H_(16). The calculated binding energies of the organometallic complexes reveal that the grafting processes are exothermic and energetically favorable. Through this grafted pattern, the organometallic structures remain independent from each other, without clustering together as "sandwich" or "rice-ball" structures. The inves- tigations of hydrogen adsorption on the grafted complexes indicate that the grafting processes do not affect the hydrogen-adsorption capacity of the organometallic structures. With this method, the new complexes can store up to 6.50 wt% hydrogen when maximum numbers of H_2 molecules are adsorbed. Our study shows for the first time that adamantane functionalized by organometallic structures can be used as novel hydrogen-storage material.