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Matches in SemOpenAlex for { <https://semopenalex.org/work/W1999512901> ?p ?o ?g. }

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• W1999512901 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 (NH(3)) 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, NH(3), 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." @default.
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• W1999512901 date "2011-01-01" @default.
• W1999512901 modified "2023-10-16" @default.
• W1999512901 title "Mechanism of the initial stages of nitrogen-doped single-walled carbon nanotube growth" @default.
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• W1999512901 doi "https://doi.org/10.1039/c1cp20454h" @default.
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