Journal
JOURNAL OF MATERIALS CHEMISTRY A
Volume 2, Issue 16, Pages 5910-5914Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3ta13426a
Keywords
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Funding
- Shanghai Institute of Applied Physics, Chinese Academy of Sciences [Y290011011]
- National Natural Science Foundation of China [21273268]
- Chinese Academy of Sciences
- National Basic Research Programs of China [2011CB921400, 2012CB 922001]
- NSFC [21121003, 11004180, 51172223]
- Hundred People Project of CAS
- ARL [W911NF1020099]
- NSF [DMR-0820521]
- USTC
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Two types of hybrid metallofullerene framework are theoretically designed, and their structural stabilities are examined using the density functional theory (DFT) computation. Both frameworks are constructed by connecting exohedral metallofullerene nodes with conjugated organic linkers, akin to the common metal-organic framework (MOF). The DFT calculations suggest that hydrogen molecules can be adsorbed in the frameworks with the hydrogen binding energies ranging from 0.15-0.50 eV, satisfying the optimal adsorption condition for hydrogen storage. Moreover, our computation suggests that the frameworks can entail molecular H-2 binding in the range of 8.0-9.2 wt%, meeting the Department of Energy (DOE) target of 2010 or 2015.
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