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Mechanism study of floating catalyst CVD synthesis of SWCNTs
Author(s) -
Lanzani Giorgio,
Susi Toma,
Ayala Paola,
Jiang Tao,
Nasibulin Albert G.,
Bligaard Thomas,
Pichler Thomas,
Laasonen Kari,
Kauppinen Esko I.
Publication year - 2010
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201000226
Subject(s) - disproportionation , dissociation (chemistry) , carbon monoxide , catalysis , cluster (spacecraft) , nanoparticle , carbide , metal , carbon nanotube , chemistry , materials science , nanotechnology , chemical physics , chemical engineering , organic chemistry , computer science , programming language , engineering
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 Fe 55 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 CO 2 formation was also identified with a lowest reaction barrier of 1.04 eV.Proposed carbon monoxide disproportionation mechanism (Fe, brown; C, grey; O, red).