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

Autor(en)

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

Abstrakt

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(en)

Elektronische Materialeigenschaften

Externe Organisation(en)

Aalto University, University of Oulu, Technical University of Denmark (DTU)

Journal

Physical Chemistry Chemical Physics

Band

13

Seiten

11303-11307

Anzahl der Seiten

5

ISSN

1463-9076

Publikationsdatum

2011

Peer-reviewed

Ja

ÖFOS 2012

103015 Kondensierte Materie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/10d9f598-c33c-4492-9c31-37b08c15bb13