Transition Metal-Decorated Nanotubes and C 60; high-capacity hydrogen storage medium
Introduction | 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 | ConclusionsWHAT ABOUT OTHER METALS such as Pt and Pd!
It is important to consider whether other elements such as platinum or palladium could exhibit the similar phenomena observed for Ti, since Pt and Pd are known to have catalytic effects on hydrogen. Our preliminary results based on a structural optimization starting from t80TiH2-3H2 with Ti replaced by Pt/Pd (see the animation) indicate that the side hydrogen molecules are not bonded and leave the system immediately. We did observe that two H2 do indeed bind to Pt/Pd forming a PtH4 (or PdH4) cluster, which was not bonded to the nanotube. This could be due to the fact that Pt/Pd prefers the bridge site rather than hexagons.
We are currently studyting all other transition metals. We observe the similar effects for only light transition metals such as Sc and V where there are many empty d-orbitals. For heavy metals such as Fe, Ni, etc, metal segregation and cluster formation is observed.
NRC Postdoc Needed!.
taner@nist.gov