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

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 are consistent with experimental measurements. Microscopy images clearly show that the functionalized SWCNT surface is much more effective than the pristine surface in anchoring Pd nanoclusters.