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. (C) 2010 Elsevier B.V. All rights reserved.