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Functionalized Heterofullerenes For Hydrogen Storage, Qiang Sun, Qian Wang, Puru Jena

Physics Publications

Using density functional theory, we show that Li decorated B doped heterofullerene (Li12C48B12) has the following desired properties of a hydrogen storagematerial. (1) The Li atoms remain isolated. (2) Through charge transfer to electron deficient C48B12 heterofullerene, the Li atoms become positively charged. (3) Each Li atom is able to bind up to three H2molecules, which remain in molecular form, and the binding energies of successive H2molecules are in the range of 0.135–0.172 eV/H2, suitable for ambient temperature storage. (4) The gravimetric density reaches the 9 wt % limit necessary for applications in the mobile industry.