Mechanism study of floating catalyst CVD synthesis of SWCNTs

Author(s)

Giorgio Lanzani, Toma Susi, Paola Ayala, Tao Jiang, Albert G. Nasibulin, Thomas Bligaard, Thomas Pichler, Kari Laasonen, Esko Kauppinen

Abstract

Catalysis over metal nanoparticles is essential for carbon nanotube growth. Thus it is very important to understand the carbon chemistry on nanometer size metal particles. First-principles electronic-structure calculations have been used to investigate carbon monoxide (CO) disproportionation on an isolated Fe55 cluster. After CO dissociation, O atoms remain on the surface while C atoms move into the cluster, presumably as the initial step towards carbide formation. The lowest CO dissociation barrier found on the cluster (0.63 eV) is lower than on most studied Fe surfaces. The dissociation occurs on a vertex between the facets. A possible path for CO2 formation was also identified with a lowest reaction barrier of 1.04 eV. Proposed carbon monoxide disproportionation mechanism (Fe, brown; C, grey; O, red).

Organisation(s)

Electronic Properties of Materials

External organisation(s)

University of Oulu, Aalto University, Technical University of Denmark (DTU)

Journal

Physica Status Solidi. B: Basic Research

Volume

247

Pages

2708-2712

No. of pages

5

ISSN

0370-1972

Publication date

2010

Peer reviewed

Yes

Austrian Fields of Science 2012

103015 Condensed matter

Portal url

https://ucris.univie.ac.at/portal/en/publications/mechanism-study-of-floating-catalyst-cvd-synthesis-of-swcnts(e980e6a2-539f-436c-90d2-d062c4e5e262).html