Opening space for H-2 storage: Cointercalation of graphite with lithium and small organic molecules

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Cointercalation of graphite with lithium and organic molecules, such as benzene and tetrahydrofuran (THF), is studied using first-principles calculations. The molecules play an important role in expanding the interlayer graphene distance to similar to 7.7 A. The increased space permits multiple H-2 species to be bound to Li cations with a binding energy of 10-22 kJ/mol. Furthermore, in the interstitial area free of Li cations, the negative charge in the graphene sheets enhances the H-2 binding energy to similar to 9 kJ/mol through electrostatic attraction. In order to restrain nucleation of lithium hydrides, the densest Li array is determined to be a Li-4(THF)C-72 structure, which absorbs 3.4 wt % hydrogen molecules reversibly. Cointercalation offers an experimentally accessible approach to designing optimized hydrogen storage materials that have not been investigated previously.
Publisher
AMER PHYSICAL SOC
Issue Date
2008-10
Language
English
Article Type
Article
Keywords

HYDROGEN STORAGE; INTERCALATION COMPOUNDS; NANOSTRUCTURES; TEMPERATURE; NANOTUBES; CAPACITY; SURFACE; MEDIA

Citation

PHYSICAL REVIEW B, v.78, no.14

ISSN
1098-0121
DOI
10.1103/PhysRevB.78.144102
URI
http://hdl.handle.net/10203/90709
Appears in Collection
NT-Journal Papers(저널논문)
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