Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2011-01-31
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
8 pages, 6 figures, 2 tables, accepted for publication in Physical Review B
Scientific paper
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.
Kawazoe Yoshiyuki
Khazaei Mohammad
Lee Hoonkyung
Ranjbar Ahmad
Venkataramanan Natarajan Sathiyamoorthy
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