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题名: Syngas Segregation Induced by Confinement in Carbon Nanotubes: A Combined First-Principles and Monte Carlo Study
作者: Guan, Jing1;  Pan, Xiulian1;  Liu, Xin2;  Bao, Xinhe1
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2009-12-31
DOI: 10.1021/jp906092c
卷: 113, 期:52, 页:21687-21692
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: A theoretical study combining first-principles and Monte Carlo simulations has been carried out to investigate the interactions of H-2 and CO Molecules With carbon nanotube (CNT) surfaces. The results show that there are stronger interactions of both H-2 and CO with the interior nanotube surface than with the exterior surface. In addition, CO interacts more strongly with CNT surfaces than H-2, This can be explained by the nature of the molecules and the different electronic properties of the concave and convex surfaces of CNTs formed by graphene layers. As a result, syngas molecules are enriched inside CNTs and the enrichment generally becomes greater in smaller nanotubes. Furthermore, the ratio of CO/H-2 inside CNTs increases with respect to the composition of syngas in the exterior gas phase. The enriched reactants and altered CO/H-2, ratio inside nanotubes could be beneficial for the reaction rate and lead to modification of the product selectivity.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  HYDROGEN STORAGE ;  ATOMIC-HYDROGEN ;  ADSORPTION ;  GRAPHITE ;  MONOXIDE ;  IRON ;  PHYSISORPTION ;  SIMULATION ;  MOLECULES
语种: 英语
WOS记录号: WOS:000272936400034
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141443
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Dalian Univ Technol, Dept Chem, Dalian 116024, Peoples R China

Recommended Citation:
Guan, Jing,Pan, Xiulian,Liu, Xin,et al. Syngas Segregation Induced by Confinement in Carbon Nanotubes: A Combined First-Principles and Monte Carlo Study[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2009,113(52):21687-21692.
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