The dependence of SO3 dissociation on the diameter of single-wall carbon nanotubes based on first-principles calculations

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	The dependence of SO3 dissociation on the diameter of single-wall carbon nanotubes based on first-principles calculations
	W. Shen; F. Li; C. Liu; L. C. Yin
	2014
发表期刊	Chemical Physics Letters
ISSN	0009-2614
卷号	608 页码:1-5
摘要	The dissociation of SO3 molecules on the walls of armchair (m, m) (m = 3, 5) and zigzag (n, 0) (n = 5-10) single-wall carbon nanotubes (SWCNTs) was investigated using first-principles calculations. The calculated reaction enthalpies and energy barriers show a nearly linear decrease with decreasing tube diameter. Our results indicate that the dissociation of SO3 on the walls of SWCNTs is strongly dependent on the tube diameter for the selective etching of SWCNTs with small diameters (d < 1 nm) by gaseous SO3. Our study sheds light on effective separation of SWCNTs for their practical application in many fields. (c) 2014 Elsevier B.V. All rights reserved.
部门归属	[shen, wei ; li, feng ; liu, chang ; yin, li-chang] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. ; yin, lc (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china. ; lcyin@imr.ac.cn
关键词	Situ Raman-spectroscopy Augmented-wave Method Electronic-structure In-situ Preferential Growth Ab-initio Nanoparticles Contaminants Adsorption Reactivity
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/321006/73365
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. Shen,F. Li,C. Liu,et al. The dependence of SO3 dissociation on the diameter of single-wall carbon nanotubes based on first-principles calculations[J]. Chemical Physics Letters,2014,608:1-5.
APA	W. Shen,F. Li,C. Liu,&L. C. Yin.(2014).The dependence of SO3 dissociation on the diameter of single-wall carbon nanotubes based on first-principles calculations.Chemical Physics Letters,608,1-5.
MLA	W. Shen,et al."The dependence of SO3 dissociation on the diameter of single-wall carbon nanotubes based on first-principles calculations".Chemical Physics Letters 608(2014):1-5.