We report a computational study on hydrogen storage media consisting of alkali and alkali-earth metal (Li, Na, Li+, Na+, Be, Mg, Ca, Be2+, Mg2+, Ca2+) atom and aromatic carbon ring based (benzene, coronene) molecular materials. In order to enhance the bonding ability between metal and carbon ring, doping some boron or nitrogen atoms into carbon ring is our strategy. Our calculations show the systems with positive charge are better than neutral charge on hydrogen adsorption process because of its charge transfer. In addition, we also discuss the effect of hydrogen adsorption on various boron or nitrogen doped carbon rings. According to our calculations, the maximum number of hydrogen adsorption can reach 4-5 hydrogen per metal atom in some cases. In the future, we will use this information and extend to study graphene-based system.

Alkali and alkali-earth metal decorated carbon ring based molecular materials with boron and nitrogen substitution for hydrogen storage: A computational study

247th National Meeting (2014)

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