Energetics of hydrogen storage in organolithium nanostructures

Ab initio MP2 calculations are 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. Calculations suggest that nanostructures functionalized with organolithium compounds can be used for storage of molecular hydrogen. Structures CH3Li and CH3CH2Li with two hydrogen molecules.