Mechanism study of floating catalyst CVD synthesis of SWCNTs

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

doi:10.1002/pssb.201000226

Mechanism study of floating catalyst CVD synthesis of SWCNTs

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

^*Corresponding author for this work

Research output: Contribution to journal › Journal article › Research › peer-review

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). © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Original language	English
Journal	IPPS physica status solidi (b)
Volume	247
Issue number	11-12
Pages (from-to)	2708-2712
Number of pages	5
ISSN	0370-1972
DOIs	https://doi.org/10.1002/pssb.201000226
Publication status	Published - 2010

Keywords

Chemical vapour deposition
Density functional theory
Mechanism
Nanoparticle
Synthesis

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10.1002/pssb.201000226

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title = "Mechanism study of floating catalyst CVD synthesis of SWCNTs",

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). {\textcopyright} 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.",

keywords = "Chemical vapour deposition, Density functional theory, Mechanism, Nanoparticle, Synthesis",

author = "Giorgio Lanzani and Toma Susi and Paola Ayala and Tao Jiang and Nasibulin, {Albert G.} and Thomas Bligaard and Thomas Pichler and Kari Laasonen and Kauppinen, {Esko I.}",

year = "2010",

doi = "10.1002/pssb.201000226",

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volume = "247",

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T1 - Mechanism study of floating catalyst CVD synthesis of SWCNTs

AU - Lanzani, Giorgio

AU - Susi, Toma

AU - Ayala, Paola

AU - Jiang, Tao

AU - Nasibulin, Albert G.

AU - Bligaard, Thomas

AU - Pichler, Thomas

AU - Laasonen, Kari

AU - Kauppinen, Esko I.

PY - 2010

Y1 - 2010

N2 - 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). © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

AB - 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). © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

KW - Chemical vapour deposition

KW - Density functional theory

KW - Mechanism

KW - Nanoparticle

KW - Synthesis

U2 - 10.1002/pssb.201000226

DO - 10.1002/pssb.201000226

M3 - Journal article

SN - 0370-1972

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JO - IPPS physica status solidi (b)

JF - IPPS physica status solidi (b)

IS - 11-12

ER -

Mechanism study of floating catalyst CVD synthesis of SWCNTs

Abstract

Keywords

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