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

► The Pd nanoclusters are much more effectively anchored on functionalized than on pristine SWCNT. ► This enhancement is demonstrated by experimental measurements and DFT calculations. ► The modification of the electronic structure is caused by the presence of oxygen atoms. ► The enhanced adsorption energy at the oxygen-functionalized sites leads to the formation of Pd-O bonds on the functionalized SWCNT.