Silicon-, Nitrogen-Doped Single-Walled Carbon Nanotubes as Oxygen Reduction Reaction Catalysts

Single-walled carbon nanotubes doped with silicon and nitrogen atoms, SiС 138 N 4 and SiC 137 N 6 , were studied at the DFT ωB97XD/DGDZVP level. Analysis of the atomic charges allowed determination of the most probable sites of oxygen adsorption, namely, the silicon atom in the N x ( x = 3 and 4) en...

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Bibliographic Details
Published in:Russian journal of general chemistry 2022-11, Vol.92 (11), p.2458-2464
Main Authors: Kuzmin, A. V., Shainyan, B. A.
Format: Article
Language:English
Subjects:
Catalysts
Chemical reduction
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Free energy
Nanotubes
Nitrogen
Nitrogen atoms
Olefins
Oxygen reduction reactions
Silicon
Single wall carbon nanotubes
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Summary:Single-walled carbon nanotubes doped with silicon and nitrogen atoms, SiС 138 N 4 and SiC 137 N 6 , were studied at the DFT ωB97XD/DGDZVP level. Analysis of the atomic charges allowed determination of the most probable sites of oxygen adsorption, namely, the silicon atom in the N x ( x = 3 and 4) environment and the C=C bond near the SiN x fragment. The free energy profiles of the oxygen electroreduction reaction in acidic and alkaline media on the active sites of model catalysts were obtained. It was found that the silicon-, nitrogen-doped carbon nanotubes with the silicon atom in the center of a planar SiN 4 fragment can show superior catalytic properties due to the activation of the carbon atoms adjacent to this fragment.
ISSN:1070-3632
1608-3350
DOI:10.1134/S1070363222110305