Journal
APPLIED PHYSICS LETTERS
Volume 93, Issue 6, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2971201
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Funding
- KOSEF
- MEST (Center for Nanotubes and Nanostructured Composites)
- Korea Research Foundation [KRF-2005-070-C00041]
- Korean Government MOEHRD [KRF-2006-341-C000015]
- Ministry of Science and Technology of China
- Natural Science Foundation of China
- Ministry of Education of China
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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 H(2) adsorption/desorption near room temperature. Regarding the H(2) adsorption mechanism, it is demonstrated that the dipole originating from the charge transfer within the AM-organic molecule complex induces a dipole in the H(2) molecule. (C) 2008 American Institute of Physics.
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