Hydrogen storage in alkali-metal-decorated organic molecules

Bing Huang; Hoonkyung Lee; Wenhui Duan; Jisoon Ihm
August 2008
Applied Physics Letters;8/11/2008, Vol. 93 Issue 6, p063107
Academic Journal
We investigate the feasibility of alkali-metal (AM)-decorated organic molecules for hydrogen storage using first-principles density functional calculations. The present studies indicate that AMs bind strongly to some organic molecules, and Li-doped organic molecules exhibit a higher storage capacity (>10 wt %) than Na or K. The adsorption energies of dihydrogen on Li-decorated organic molecules are in the range of 10–30 kJ/mol, acceptable for reversible H2 adsorption/desorption near room temperature. Regarding the H2 adsorption mechanism, it is demonstrated that the dipole originating from the charge transfer within the AM-organic molecule complex induces a dipole in the H2 molecule.


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