Establishing the most favorable metal-carbon bond strength for carbon nanotube catalysts

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Abstract

We have studied a wide range of transition metals to find potential carbon nanotube (CNT) catalysts for chemical vapor deposition (CVD) production. The adhesion strengths between a CNT and a metal cluster were calculated using first principle density functional theory (DFT) for all 1st, 2nd and 3rd row transition metals. We have developed the criterion that the metal-carbon adhesion strength per bond must fulfill a Goldilocks principle for catalyzing CNT growth and used it to identify, besides the well known catalysts Fe, Co and Ni, a number of other potential catalysts, namely Y, Zr, Rh, Pd, La, Ce and Pt. Our results are consistent with previous experiments performed either in a carbon arc discharge environment or by a CVD-process with regard to CNT catalyst activity. This journal is

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Silvearv, F., Larsson, P., Jones, S. L. T., Ahuja, R., & Larsson, J. A. (2015). Establishing the most favorable metal-carbon bond strength for carbon nanotube catalysts. Journal of Materials Chemistry C, 3(14), 3422–3427. https://doi.org/10.1039/c5tc00143a

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