催化作用
脱氢
碳纳米管
成核
氢
化学工程
材料科学
二茂铁
纳米颗粒
化学气相沉积
碳纤维
甲烷
分解
制氢
纳米技术
纳米材料
碳氢化合物
碳纳米管负载催化剂
无机化学
化学
碳纳米纤维
有机化学
电化学
物理化学
电极
复合材料
复合数
工程类
作者
Jincheng Lei,Ksenia V. Bets,Evgeni S. Penev,Boris I. Yakobson
标识
DOI:10.1021/acs.jpclett.3c00716
摘要
Hydrocarbon conversion to advanced carbon nanomaterials with concurrent hydrogen production holds promise for clean energy technologies. This has been largely enabled by the floating catalyst chemical vapor deposition (FCCVD) growth of carbon nanotubes (CNTs), where commonly catalytic iron nanoparticles are formed from ferrocene decomposition. However, the catalyst formation mechanism and the effect of the chemical environment, especially hydrogen, remain elusive. Here, by employing atomistic simulations, we demonstrate how (i) hydrogen accelerates the ferrocene decomposition and (ii) prevents catalyst encapsulation. A subsequent catalytic dehydrogenation of methane on a liquid Fe nanoparticle showed that carbon dimers tend to be the dominant on-surface species. Such atomistic insights help us better understand the catalyst formation and CNT nucleation in the early stages of the FCCVD growth process and optimize it for potential scaleup.
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