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• W2213445810 abstract "We present quantum chemical simulations demonstrating how single-walled carbon nanotubes (SWCNTs) form, or nucleate, on the surface of Al2O3 nanoparticles during chemical vapor deposition (CVD) using CH4. SWCNT nucleation proceeds via the formation of extended polyyne chains that only interact with the catalyst surface at one or both ends. Consequently, SWCNT nucleation is not a surface-mediated process. We demonstrate that this unusual nucleation sequence is due to two factors. First, the π interaction between graphitic carbon and Al2O3 is extremely weak, such that graphitic carbon is expected to desorb at typical CVD temperatures. Second, hydrogen present at the catalyst surface actively passivates dangling carbon bonds, preventing a surface-mediated nucleation mechanism. The simulations reveal hydrogen's reactive chemical pathways during SWCNT nucleation and that the manner in which SWCNTs form on Al2O3 is fundamentally different from that observed using traditional transition metal catalysts." @default.
• W2213445810 created "2016-06-24" @default.
• W2213445810 creator A5013124740 @default.
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• W2213445810 creator A5020600412 @default.
• W2213445810 creator A5039536929 @default.
• W2213445810 creator A5069811876 @default.
• W2213445810 date "2015-07-22" @default.
• W2213445810 modified "2023-09-25" @default.
• W2213445810 title "Quantum Chemical Simulation of Carbon Nanotube Nucleation on Al₂O₃ Catalysts via CH₄ Chemical Vapor Deposition" @default.
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• W2213445810 doi "https://doi.org/10.1021/jacs.5b02952" @default.
• W2213445810 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26148208" @default.
• W2213445810 hasPublicationYear "2015" @default.
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