Catalytic Fe-xN Sites in Carbon Nanotubes

To reduce fuel cell cost, durable and inexpensive electrode catalysts need to be developed to replace precious metal materials, particularly for the electrocatalytic oxygen reduction at cathodes. In this study, we explored the structure and the energetics of Fe-xN (x = 2,4) incorporated into carbon...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2009-12, Vol.113 (52), p.21629-21634
Main Authors: Titov, Alexey, Zapol, Peter, Král, Petr, Liu, Di-Jia, Iddir, Hakim, Baishya, Kopinjol, Curtiss, Larry A
Format: Article
Language:English
Subjects:
30 DIRECT ENERGY CONVERSION
ATOMS
C: Surfaces, Interfaces, Catalysis
CARBON
CATALYSTS
CATHODES
ELECTRODES
FUEL CELLS
FUNCTIONALS
IRON
NANOTUBES
NITROGEN
OXYGEN
SPECTRA
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Summary:To reduce fuel cell cost, durable and inexpensive electrode catalysts need to be developed to replace precious metal materials, particularly for the electrocatalytic oxygen reduction at cathodes. In this study, we explored the structure and the energetics of Fe-xN (x = 2,4) incorporated into carbon nanotubes and graphene using density functional theory to show that these structures are more stable than iron atoms on nanotubes and that pyridinic structures of Fe-4N are more favorable than pyrrolic structures. EXAFS spectra simulated from the optimized structures show good agreement with results of measurements obtained on arrays of aligned nanotubes doped with iron and nitrogen, which have demonstrated activity toward oxygen-reduction reactions.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp810792d