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题名: Molecular dynamics study of hydrogen adsorption in Y-junction carbon nanotubes
作者: Wu, HL;  Qiu, HS;  Hao, C;  Tang, ZN;  Han, K
关键词: Y-junction carbon nanotube ;  H-2 storage ;  molecular dynamics simulations ;  molecular mechanics calculations
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 2004-09-27
DOI: 10.1016/j.theochem.2004.07.019
卷: 684, 期:1-3, 页:75-80
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The simulation studies of hydrogen adsorption in three types of ideal Y-junction carbon nanotubes (Y-CNTs) with open ends were carried out using molecular dynamics simulations and molecular mechanics calculations. The results show that the physisorption of hydrogen in Y-CNTs is very limited and far from the target set by DOE for hydrogen storage and transportation, implying that it is unlikely to achieve high hydrogen storage in open-ended Y-CNTs via physisorption scheme. 0 2004 Elsevier B.V. All rights reserved.
关键词[WOS]: STORAGE ;  SIMULATION ;  RECTIFICATION
语种: 英语
WOS记录号: WOS:000224720400011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139473
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.Dalian Univ Technol, Carbon Res Lab, Sch Chem Engn, Ctr Nano Mat & Sci,State Key Lab Fine Chem, Dalian 116012, Peoples R China
2.Dalian Univ Technol, Dept Elect Engn, Dalian 116023, Peoples R China
3.CAS, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Wu, HL,Qiu, HS,Hao, C,et al. Molecular dynamics study of hydrogen adsorption in Y-junction carbon nanotubes[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2004,684(1-3):75-80.
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