Anchoring Pd nanoclusters onto pristine and functionalized single-wall carbon nanotubes: A combined DFT and experimental study

@inproceedings{Prasomsri2010AnchoringPN,
  title={Anchoring Pd nanoclusters onto pristine and functionalized single-wall carbon nanotubes: A combined DFT and experimental study},
  author={Teerawit Prasomsri and Dachuan Shi and Daniel E. Resasco},
  year={2010}
}
The dispersion of Pd nanoclusters on single-wall carbon nanotubes (SWCNT) can be enhanced by creating defects on the nanotube walls, which lead to a stronger metal–support interaction. The ONIOM (DFT:MM) calculations show that the binding energy of Pd is significantly enhanced when the SWCNT surface is oxygen-functionalized, compared to the case of the pristine SWCNT surface. The electronic interaction of Pd atoms with oxygen at the defect sites results in a stronger bonding. These calculations… CONTINUE READING