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Establishing the most favorable metal-carbon bond strength for carbon nanotube catalysts
Luleå University of Technology, Sweden; Uppsala University, Sweden.
Linköping University, National Supercomputer Centre (NSC).
National University of Ireland University of Coll Cork, Ireland.
Uppsala University, Sweden; Royal Institute Technology KTH, Sweden.
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2015 (English)In: Journal of Materials Chemistry C, ISSN 2050-7526, 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.

Place, publisher, year, edition, pages
Royal Society of Chemistry , 2015. Vol. 3, no 14, 3422-3427 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-117396DOI: 10.1039/c5tc00143aISI: 000351871600025OAI: oai:DiVA.org:liu-117396DiVA: diva2:807747
Funder
Swedish Research CouncilCarl Tryggers foundation
Note

Funding Agencies: Kempestiftelserna

Available from: 2015-04-24 Created: 2015-04-24 Last updated: 2015-05-08Bibliographically approved

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Larsson, Peter
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National Supercomputer Centre (NSC)
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