Insight into the activation of light alkanes over surface-modified carbon nanotubes from theoretical calculations

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	Insight into the activation of light alkanes over surface-modified carbon nanotubes from theoretical calculations
	A. M. Zheng; Y. Y. Chu; S. H. Li; D. S. Su; F. Deng
	2014
发表期刊	Carbon
ISSN	0008-6223
卷号	77 页码:122-129
摘要	The activation and conversion of light alkanes (such as methane, ethane, propane and isobutane) has attracted more and more attention in both industrial and fundamental aspects. Compared to the traditional metal catalysts, carbon catalysts have environmental acceptability with inexhaustible resources. Considerable experimental work concerning the activation of light alkanes by surface-modified carbon nanotubes (CNTs) has been reported, however, both the active centers and the catalytic reaction mechanisms still remain unclear. In our theoretical calculations, a number of possible pathways for the activation of light alkanes over various types of oxygen-containing surface groups of surface-modified CNTs were theoretically explored. It was demonstrated for the first time that the diketone-like carbonyl groups residing in two neighboring phenyl rings at the edges or in the defects of CNTs show reactivity as high as the conventional metal oxide catalysts, and that the metallic CNTs usually have much higher catalytic reactivity with respect to the semi-conducting CNTs. (C) 2014 Elsevier Ltd. All rights reserved.
部门归属	[zheng, anmin ; chu, yueying ; li, shenhui ; deng, feng] chinese acad sci, wuhan ctr magnet resonance, wuhan inst phys & math, state key lab magnet resonance & atom & mol phys, wuhan 430071, peoples r china. [su, dangsheng] fritz haber inst, max planck soc, d-14195 berlin, germany. [su, dangsheng] chinese acad sci, inst met res, shenyang 110016, peoples r china. ; zheng, am (reprint author), chinese acad sci, wuhan ctr magnet resonance, wuhan inst phys & math, state key lab magnet resonance & atom & mol phys, wuhan 430071, peoples r china. ; zhenganm@wipm.ac.cn ; dengf@wipm.ac.cn
关键词	Solid-state Nmr Partial Oxidation Zeolite Catalyst Nitrous-oxide Active-site N-butane Methane Chemistry Oxygen Dehydrogenation
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/73516
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	A. M. Zheng,Y. Y. Chu,S. H. Li,et al. Insight into the activation of light alkanes over surface-modified carbon nanotubes from theoretical calculations[J]. Carbon,2014,77:122-129.
APA	A. M. Zheng,Y. Y. Chu,S. H. Li,D. S. Su,&F. Deng.(2014).Insight into the activation of light alkanes over surface-modified carbon nanotubes from theoretical calculations.Carbon,77,122-129.
MLA	A. M. Zheng,et al."Insight into the activation of light alkanes over surface-modified carbon nanotubes from theoretical calculations".Carbon 77(2014):122-129.