Mechanism of the initial stages of nitrogen-doped single-walled carbon nanotube growth
- Author(s)
- Toma Susi, Giorgio Lanzani, Albert G. Nasibulin, Paola Ayala, Tao Jiang, Thomas Bligaard, Kari Laasonen, Esko Kauppinen
- Abstract
We have studied the mechanism of the initial stages of nitrogen-doped single-walled carbon nanotube growth illustrated for the case of a floating catalyst chemical vapor deposition system, which uses carbon monoxide (CO) and ammonia (NH3) as precursors and iron as a catalyst. We performed first-principles electronic-structure calculations, fully incorporating the effects of spin polarization and magnetic moments, to investigate the bonding and chemistry of CO, NH3, and their fragments on a model Fe-55 icosahedral cluster. A possible dissociation path for NH3 to atomic nitrogen and hydrogen was identified, with a reaction barrier consistent with an experimentally determined value we measured by tandem infrared and mass spectrometry. Both C-C and C-N bond formation reactions were found to be barrierless and exothermic, while a parasitic reaction of HCN formation had a barrier of over 1 eV.
- Organisation(s)
- Electronic Properties of Materials
- External organisation(s)
- Aalto University, University of Oulu, Technical University of Denmark (DTU)
- Journal
- Physical Chemistry Chemical Physics
- Volume
- 13
- Pages
- 11303-11307
- No. of pages
- 5
- ISSN
- 1463-9076
- Publication date
- 2011
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103015 Condensed matter
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/mechanism-of-the-initial-stages-of-nitrogendoped-singlewalled-carbon-nanotube-growth(10d9f598-c33c-4492-9c31-37b08c15bb13).html