Establishing the most favorable metal-carbon bond strength for carbon nanotube catalysts
2015 (English)In: Journal of Materials Chemistry C, ISSN 2050-7526, Vol. 3, no 14, 3422-3427 p.Article in journal (Refereed) Published
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.
IdentifiersURN: urn:nbn:se:liu:diva-117396DOI: 10.1039/c5tc00143aISI: 000351871600025OAI: oai:DiVA.org:liu-117396DiVA: diva2:807747
FunderSwedish Research CouncilCarl Tryggers foundation
Funding Agencies: Kempestiftelserna2015-04-242015-04-242015-05-08Bibliographically approved