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

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

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

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 NH 3 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.

Original languageEnglish
Pages (from-to)11303-11307
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number23
DOIs
Publication statusPublished - 21 Jun 2011
Externally publishedYes

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