Molecular and dissociative absorption of multiple hydrogens on transition metal decorated C60

Details Molecular and dissociative absorption of multiple hydrogens on transition metal decorated C60 Molecular and dissociative absorption of multiple hydrogens on transition metal decorated C60

2005-05-02

arxiv.org/abs/cond-mat/0505046v1

Physics

Condensed Matter

Materials Science

4+ pages, 5 figues, see http://www.ncnr.nist.gov/staff/taner/h2 Phys. Rev. B (submitted, 2005)

Scientific paper

10.1103/PhysRevB.72.153403

Recently we have predicted [Phys. Rev. Lett. May 2005(cond-mat/0504694)] that Ti-decorated carbon nanotubes can absorb up to 8-wt% hydrogen at ambient conditions. Here we show that similar phenomena occurs in light transition-metal decorated C60. While Sc and Ti prefers the hexagon (H) sites with a binding energy of 2.1 eV, V and Cr prefers double-bond (D) sites with binding energies of 1.3 and 0.8 eV, respectively. Heavier metals such as Mn, Fe, and Co do not bond on C60. Once the metals are absorbed on C60, each can bind up to four hydrogen molecules with an average binding energy of 0.3-0.5 eV/H2. At high metal-coverage, we show that a C$_{60}$ can accommodate six D-site and eight H-site metals, which can reversible absorb up to 56 H2 molecules, corresponding to 7.5 wt%.

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