Jump to main content
Jump to site search

Issue 23, 2011
Previous Article Next Article

Mechanism of the initial stages of nitrogen-doped single-walled carbon nanotube growth

Author affiliations

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 Fe55 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.

Graphical abstract: Mechanism of the initial stages of nitrogen-doped single-walled carbon nanotube growth

Back to tab navigation

Supplementary files

Publication details

The article was received on 21 Feb 2011, accepted on 15 Apr 2011 and first published on 13 May 2011


Article type: Paper
DOI: 10.1039/C1CP20454H
Citation: Phys. Chem. Chem. Phys., 2011,13, 11303-11307
  •   Request permissions

    Mechanism of the initial stages of nitrogen-doped single-walled carbon nanotube growth

    T. Susi, G. Lanzani, A. G. Nasibulin, P. Ayala, T. Jiang, T. Bligaard, K. Laasonen and E. I. Kauppinen, Phys. Chem. Chem. Phys., 2011, 13, 11303
    DOI: 10.1039/C1CP20454H

Search articles by author

Spotlight

Advertisements