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2015 (English)In: Journal of Materials Chemistry C, ISSN 2050-7526, E-ISSN 2050-7534, Vol. 3, no 14, p. 3422-3427Article 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
National Category
Other Physics Topics
Research subject
Tillämpad fysik
Identifiers
urn:nbn:se:ltu:diva-7112 (URN)10.1039/c5tc00143a (DOI)000351871600025 ()2-s2.0-84925949919 (Scopus ID)56e881e9-25eb-4a08-819c-2dd21904c532 (Local ID)56e881e9-25eb-4a08-819c-2dd21904c532 (Archive number)56e881e9-25eb-4a08-819c-2dd21904c532 (OAI)
Note
Validerad; 2015; Nivå 2; 20150410 (andbra)2016-09-292016-09-292023-09-06Bibliographically approved