Modulation of bonding between noble metal monomers and CNTs by B-, N-doping

By means of density functional theory calculations, we demonstrate that the bonding between noble metal monomers and CNTs can be modulated by the B-, N-doping. But the modulation mechanisms are strongly dependent on the doping element and metal. B-doping significantly enhances the adhesion of Au, Ag on CNTs mainly via the formation the metal-B ionic bond. While N-doping enhance the adhesion of Au, Ag and Pt monomer on CNTs due to the formation of stronger metalcarbon covalent bond than that on pristine CNTs, which is caused by electron rich N-CNTs.