Transition Metal-Decorated Nanotubes and C 60; high-capacity hydrogen storage mediumIntroduction | Dissociative Absorption of H2 | Molecular Absorption | 4th top-H2 | The lowest energy isomer | Bonding Mechanism | Does Pt/Pd also work? | MD simulations | High concentration metal-coverages | Ti-decorated C60 | Conclusions
WHAT ABOUT Ti-decorated C60 and other nanostructures?
We are studying the effect of transition metal coating on other nanostructures such as fullerene molecules C60. We find that Ti absorbed on the center of hexagon or the top of the double-bonds of C60 shows similar behavior for the hydrogen absorption as the Ti-absorbed on nanotubes.
Energy versus the reaction path for the molecular absorption of a third H2 molecules on C60Ti(D)H2-2H2. The energy continuously drops as the H2 approaches Ti atom, with increasing bond length which is 0.852 A at the minimum configuration where Ti-H is 1.88 A. The binding energy for the third H2 molecule is -0.433 eV.
On the left, we show the highest Ti-coverage on a C60 molecule, which can absorb hydrogen molecules up to 7.5 wt%. The six of the Ti atoms are on the double bonds and the eight of them on the hexagonal faces along  directions. Hence we have total of 14 Ti atoms, each bonds four H2 molecules.