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Paper Details

A Theoretical Study of Alkali Doped Boron- Nitride (BN Fullerene) For Hydrogen Storage

V.K. Verma1, Deepak kumar2 & L.K.Mishra1

Journal Title:Journal of Chemical, Biological and physical sciences

Using the theoretical formalism by N.S.Venkataramanan et.al1, we has studied the alkali doped Boron-nitride (BN) fullerene for hydrogen storage. Due to increase threats from global warming, hydrogen holds tremendous promise as a new and clean energy options .Hydrogen is a convenient, safe, versatile fuel source that can be easily converted to a desired form of energy without releasing harmful emission. However, no material was found to satisfy the desired goals and hence there is hunt for new materials that can store hydrogen reversibly at ambient condition. We have observed that doping of transition elements reduce the gravimetric density of hydrogen. In case of alkali doped BN (Boron-nitride) the charge is transferred from dopant to nanocage. The binding energies of hydrogen on these systems were found to be in the range of 0.1eV to 0.2eV which are ideal for the practical application in a reversible system. We obtained that the maximum hydrogen capacity of Li doped BN fullerene is 8.5wt %.