Effect of Metal Element in Catalytic Growth of Carbon Nanotubes

TL;DR

This study uses first principles calculations to analyze how different metal catalysts influence the chemical vapor deposition growth of carbon nanotubes, focusing on binding, diffusion, and stability aspects.

Contribution

It provides new insights into how the choice of metal catalyst affects CNT growth mechanisms and stability, especially highlighting the role of coinage metals like copper.

Findings

Coinage metals, especially Cu, favor CNT growth at low temperatures.

Binding stability varies significantly among different metals.

Diffusion pathways are controllable by catalyst and carbon precursor choice.

Abstract

Using first principles calculations, we model the chemical vapor deposition (CVD) growth of carbon nanotubes (CNT) on nanoparticles of late transition (Ni, Pd, Pt) and coinage (Cu, Ag, Au) metals. The process is analyzed in terms of the binding of mono- and diatomic carbon species, their diffusion pathways, and the stability of the growing CNT. We find that the diffusion pathways can be controlled by the choice of the catalyst and the carbon precursor. Binding of the CNT through armchair edges is more favorable than through zigzag ones, but the relative stability varies significantly among the metals. Coinage metals, in particular Cu, are found to favor CVD growth of CNTs at low temperatures and with narrow chirality distributions.