Syngas Segregation Induced by Confinement in Carbon Nanotubes: A Combined First-Principles and Monte Carlo Study

	Syngas Segregation Induced by Confinement in Carbon Nanotubes: A Combined First-Principles and Monte Carlo Study
	Guan, Jing 1; Pan, Xiulian 1; Liu, Xin 2; Bao, Xinhe 1
刊名	journal of physical chemistry c
	2009-12-31
卷号	113 期号:52 页码:21687-21692
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.
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
关键词[WOS]	density-functional theory ; hydrogen storage ; atomic-hydrogen ; adsorption ; graphite ; monoxide ; iron ; physisorption ; simulation ; molecules
收录类别	SCI
语种	英语
WOS记录号	WOS:000272936400034
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/141443]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
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
推荐引用方式 GB/T 7714	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.
APA	Guan, Jing,Pan, Xiulian,Liu, Xin,&Bao, Xinhe.(2009).Syngas Segregation Induced by Confinement in Carbon Nanotubes: A Combined First-Principles and Monte Carlo Study.journal of physical chemistry c,113(52),21687-21692.
MLA	Guan, Jing,et al."Syngas Segregation Induced by Confinement in Carbon Nanotubes: A Combined First-Principles and Monte Carlo Study".journal of physical chemistry c 113.52(2009):21687-21692.