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Quantum chemical simulations reveal acetylene-based growth mechanisms in the chemical vapor deposition synthesis of carbon nanotubes
Wang, Y; 高兴发;Gao, XF; Qian, HJ; Ohta, Y; Wu, XN; Eres, G; Morokuma, K; Irle, S
2014
发表期刊CARBON
卷号72页码:22-37
摘要Nonequilibrium quantum chemical molecular dynamics (QM/MDs) simulation of early stages in the nucleation process of carbon nanotubes from acetylene feedstock on an Fe-38 cluster was performed based on the density-functional tight-binding (DFTB) potential. Representative chemical reactions were studied by complimentary static DFTB and density functional theory (DFT) calculations. Oligomerization and cross-linking reactions between carbon chains were found as the main reaction pathways similar to that suggested in previous experimental work. The calculations highlight the inhibiting effect of hydrogen for the condensation of carbon ring networks, and a propensity for hydrogen disproportionation, thus enriching the hydrogen content in already hydrogen-rich species and abstracting hydrogen content in already hydrogen-deficient clusters. The ethynyl radical C2H was found as a reactive, yet continually regenerated species, facilitating hydrogen transfer reactions across the hydrocarbon clusters. The nonequilibrium QM/MD simulations show the prevalence of a pentagon-first nucleation mechanism where hydrogen may take the role of one "arm" of an sp(2) carbon Y-junction. The results challenge the importance of the metal carbide formation for SWCNT cap nucleation in the VLS model and suggest possible alternative routes following hydrogen-abstraction acetylene addition (HACA)-like mechanisms commonly discussed in combustion synthesis. (C) 2014 Elsevier Ltd. All rights reserved.
学科领域Chemistry; Materials Science
DOI10.1016/j.carbon.2014.01.020
收录类别SCI
WOS记录号WOS:000334010600004
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被引频次:27[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/224869
专题多学科研究中心
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Wang, Y,高兴发;Gao, XF,Qian, HJ,et al. Quantum chemical simulations reveal acetylene-based growth mechanisms in the chemical vapor deposition synthesis of carbon nanotubes[J]. CARBON,2014,72:22-37.
APA Wang, Y.,高兴发;Gao, XF.,Qian, HJ.,Ohta, Y.,Wu, XN.,...&Irle, S.(2014).Quantum chemical simulations reveal acetylene-based growth mechanisms in the chemical vapor deposition synthesis of carbon nanotubes.CARBON,72,22-37.
MLA Wang, Y,et al."Quantum chemical simulations reveal acetylene-based growth mechanisms in the chemical vapor deposition synthesis of carbon nanotubes".CARBON 72(2014):22-37.
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