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Molecular dynamics study of hydrogen adsorption in Y-junction carbon nanotubes
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
2004-09-27
DOI10.1016/j.theochem.2004.07.019
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
关键词[WOS]STORAGE ; SIMULATION ; RECTIFICATION
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.
语种英语
WOS记录号WOS:000224720400011
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139473
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Wu, HL,Qiu, HS,Hao, C,Tang, ZN,&Han, K.(2004).Molecular dynamics study of hydrogen adsorption in Y-junction carbon nanotubes.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,684(1-3),75-80.
MLA Wu, HL,et al."Molecular dynamics study of hydrogen adsorption in Y-junction carbon nanotubes".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 684.1-3(2004):75-80.
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