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Establishing the most favorable metal-carbon bond strength for carbon nanotube catalysts
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
Department of Physics, University of Uppsala, Department of Physics, Condensed Matter Theory Group, Uppsala University, Division of Materials Theory, Department of Physics and Astronomy, Uppsala University.
Electronics Theory Group, Tyndall National Institute, Cork, Tyndall National Institute, University College Cork.
Division of Materials Theory, Department of Physics and Astronomy, Uppsala University, Department of Physics, Condensed Matter Theory Group, Uppsala University, Department of Physics, University of Uppsala, Applied Material Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH).
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2015 (English)In: Journal of Materials Chemistry C, ISSN 2050-7526, E-ISSN 2050-7534, Vol. 3, no 14, 3422-3427 p.Article in journal (Refereed) Published
Abstract [en]

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

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2015. Vol. 3, no 14, 3422-3427 p.
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Tillämpad fysik
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URN: urn:nbn:se:ltu:diva-7112DOI: 10.1039/c5tc00143aLocal ID: 56e881e9-25eb-4a08-819c-2dd21904c532OAI: oai:DiVA.org:ltu-7112DiVA: diva2:979999
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Validerad; 2015; Nivå 2; 20150410 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2017-11-24Bibliographically approved

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