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Modeling of the HiPco Process for Carbon Nanotube Production. I. Chemical Kinetics

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A chemical kinetic model is developed to help understand and optimize the production of single-walled carbon nanotubes via the high-pressure carbon monoxide (HiPco) process, which employs iron pentacarbonyl as the catalyst precursor and carbon monoxide as the carbon feedstock. The model separates the HiPco process into three steps, precursor decomposition, catalyst growth and evaporation, and carbon nanotube production resulting from the catalyst-enhanced disproportionation of carbon monoxide, known as the Boudouard reaction: 2 CO(g) → C(s) + CO2(g). The resulting detailed model contains 971 species and 1948 chemical reactions. A second model with a reduced reaction set containing 14 species and 22 chemical reactions is developed on the basis of the detailed model and reproduces the chemistry of the major species. Results showing the parametric dependence of temperature, total pressure, and initial precursor partial pressures are presented, with comparison between the two models. The reduced model is more amenable to coupled reacting flowfield simulations, presented in the following article.

Keywords: Boudouard Reaction.; Carbon Nanotube Growth; HiPco Process

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jnn.2002.125

Affiliations: 1: Eloret Corporation, MS 230-3, NASA Ames Research Center, Moffett Field, California 94035, USA 2: MS 230-3, NASA Ames Research Center, Moffett Field, California 94035, USA b MS 229-3, NASA Ames Research Center, Moffett Field, California 94035, USA

Publication date: October 1, 2002

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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