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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Veröffentlicht in:	Russian journal of general chemistry 2022-11, Vol.92 (11), p.2458-2464
Hauptverfasser:	Kuzmin, A. V., Shainyan, B. A.
Format:	Artikel
Sprache:	eng
Schlagworte:	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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