Growth of Carbon Nanostructures on Cu Nanocatalysts
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2017 American Chemical Society. Besides the commonly used catalysts Fe, Co, and Ni, other transition metals have also been shown promising as catalysts for the growth of single-walled carbon nanotubes (SWCNTs), albeit via different mechanisms. In this work, using density functional theory, we study unsupported and MgO-supported Cu nanoparticles as potential catalysts. Several parameters of nucleation and growth such as carbon dissolution and catalyst morphology evolution during reaction are investigated using density functional theory. Results show very low carbon solubility for both supported and unsupported Cu nanoparticles, although bigger Cu nanoparticles exhibit slightly higher C solubility. Generally, the interacting carbons are found to be localized on the surface of the Cu nanoparticles, hinting at the surface-mediating nature of Cu. In the case of supported Cu nanoparticles, nanoparticle-support adhesion energies indicate weak Cu-O bonding that allows the nanoparticle to remain nearly spherical on the support. In turn, this may facilitate the separation of the nanoparticle from the support, once the SWCNT has formed. Growth of curved carbon structures is examined by placing a graphene fragment in contact with the supported Cu nanoparticle.
