Energetics of hydrogen storage in organolithium nanostructures

Ab initio calculations based on the second-order Moller–Plesset perturbation theory (MP2) were used to investigate the interaction of molecular hydrogen with alkyl lithium organometallic compounds. It is found that lithium in organolithium structures attracts hydrogen molecule with a binding energy of about 0.1 eV. The calculations also show that organolithium compounds bind strongly with graphitic nanostructures. Therefore, these carbon based nanostructures functionalized with organolithium compounds can be effectively used for storage of molecular hydrogen. Energetics and mechanisms for achieving high weight percent hydrogen storage in organolithium based nanostructures are discussed.