Modelling study of single walled carbon nanotube formation in a premixed flame

Authors: John Wen, Matthew S. Celnik, Henning Richter, Meri Treska, John B Vander Sande, and Markus Kraft*


In this study the formation processes of catalyst nanoparticles and single walled carbon nanotubes (SWCNTs) in a premixed flame doped with Fe(CO)5 were first modelled using a three-step SWCNT growth model and the detailed surface chemistry. The growth of SWCNTs was experimentally studied by the length measurement which was numerically investigated using a stochastic population balance solver for nanoparticle formation coupled to the SWCNT growth model. The model prediction was able to capture the growth characteristics and revealed the role of the monolayer. The computational study on the adsorption, dissociation, and reactions of CO, H2 and H2O on iron nanoparticles showed that a number of carbon, hydrogen and oxygen atoms form at the surface of catalyst. Their ratio, which is controlled by the surface reaction pathways as shown in the text, likely affects the growth of SWCNTs, formation of monolayers and the phase transformation of catalyst particles.

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Associated Project: Nanoparticles

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