ADSORPTION OF CO, NI, CU, ZN METAL IONS ON FULLERENE C60 AND ON SINGLE-WALL CARBON NANOTUBES C48 AS A DRIVEN FORCE OF COMPOSITE COATINGS’ ELECTRODEPOSITION
Keywords:Electrodeposition, Composite materials, Transition metals, Carbon nanoparticles, DFT
Composite electrodeposited films fabricated from aqueous solution of electrolytes that contain ions of metals along with carbon nanomaterial particles such as fullerene C60 were investigated. Results for the cathodic polarization curve showed an increase in charge-transfer resistance. Phase composition analysis for metal films revealed the presence of carbon nanoparticles (CNPs) inside the metal matrix and significant changes in the crystal lattice. As it shown on microphotographies, addition of CNPs changes columnar growth patterns of metallic films to microlayered structure due to passivation of the surface. We assume that CNPs obtain charge in solution by adsorbing metal ions on its surface.
In order to prove this hypothesis Density Functional Theory was used for calculation of thermochemical, electronic and structural properties of metal ions complexes with CNPs. Calculated binding energies of the CNP-Me2+ complexes suggests that an adsorption of Co2+, Ni2+, Cu2+, and Zn2+ ions on the surface of fullerene C60 and SWNT C48 is possible and thermodynamically favorable. Binding affinity was found to be significantly stronger when the metal ion was adsorbed onto a surface of SWNT C48, than adsorption to the fullerene C60. With Cu2+ complexes being the most thermodynamically stable, binding affinities were increasing in a row Co2+<Zn2+<Ni2+<Cu2+. Calculated free binding energies showed a good correlation with the band gap, distances between metal ion and a surface of CNP, dipole moments, delocalization of natural bond orbital (NBO) charges, and second ionization potential of metal ions. High values of calculated binding energies between metal ions and CNPs supported the hypotheses proposed here.
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