Functionalized heterofullerenes for hydrogen storage

Using density functional theory, we show that Li decorated B doped heterofullerene ( Li 12 C 48 B 12 ) has the following desired properties of a hydrogen storage material. (1) The Li atoms remain isolated. (2) Through charge transfer to electron deficient C 48 B 12 heterofullerene, the Li atoms beco...

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Bibliographic Details
Published in:Applied physics letters 2009-01, Vol.94 (1), p.013111-013111-3
Main Authors: Sun, Qiang, Wang, Qian, Jena, Puru
Format: Article
Language:English
Subjects:
AMBIENT TEMPERATURE
BINDING ENERGY
BORON COMPOUNDS
CHARGE EXCHANGE
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
FULLERENES
GRAVIMETRIC ANALYSIS
HYDROGEN
HYDROGEN STORAGE
LITHIUM COMPOUNDS
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Summary:Using density functional theory, we show that Li decorated B doped heterofullerene ( Li 12 C 48 B 12 ) has the following desired properties of a hydrogen storage material. (1) The Li atoms remain isolated. (2) Through charge transfer to electron deficient C 48 B 12 heterofullerene, the Li atoms become positively charged. (3) Each Li atom is able to bind up to three H 2 molecules, which remain in molecular form, and the binding energies of successive H 2 molecules are in the range of 0.135 - 0.172   eV / H 2 , suitable for ambient temperature storage. (4) The gravimetric density reaches the 9   wt % limit necessary for applications in the mobile industry.
ISSN:0003-6951
1077-3118
DOI:10.1063/1.3058678