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Chemical engineering of adamantane by lithium functionalization: A first-principles density functional theory study

Using first-principle density functional theory, we investigated the hydrogen storage capacity of Li functionalized adamantane. We showed that if one of the acidic hydrogen atoms of adamantane is replaced by Li/Li+, the resulting complex is activated and ready to adsorb hydrogen molecules at a high gravimetric weight percent of around ~ 7.0 %. Due to polarization of hydrogen molecules under the induced electric field generated by positively charged Li/Li+, they are adsorbed on ADM.Li/Li+ complexes with an average binding energy of ~ -0.15 eV/H2, desirable for hydrogen storage applications. We also examined the possibility of the replacement of a larger number of acidic hydrogen atoms of adamantane by Li/Li+ and the possibility of aggregations of formed complexes in experiments. The stabilities of the proposed structures were investigated by calculating vibrational spectra and doing MD simulations.