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Establishing the most favorable metal-carbon bond strength for carbon nanotube catalysts
Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Materialvetenskap.
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).
Vise andre og tillknytning
2015 (engelsk)Inngår i: Journal of Materials Chemistry C, ISSN 2050-7526, E-ISSN 2050-7534, Vol. 3, nr 14, s. 3422-3427Artikkel i tidsskrift (Fagfellevurdert) 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

sted, utgiver, år, opplag, sider
2015. Vol. 3, nr 14, s. 3422-3427
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URN: urn:nbn:se:ltu:diva-7112DOI: 10.1039/c5tc00143aISI: 000351871600025Scopus ID: 2-s2.0-84925949919Lokal ID: 56e881e9-25eb-4a08-819c-2dd21904c532OAI: oai:DiVA.org:ltu-7112DiVA, id: diva2:979999
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Validerad; 2015; Nivå 2; 20150410 (andbra)Tilgjengelig fra: 2016-09-29 Laget: 2016-09-29 Sist oppdatert: 2018-07-10bibliografisk kontrollert

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