H2的自由扩散和吸附状态的对比研究

戴伟; 肖明; 李志浩; 唐永建

doi:10.7498/aps.61.016801

摘要

运用巨正则Monte Carlo方法, 模拟了H2在自由扩散状态下及碳纳米管吸附状态下的分布, 对H2的自由扩散和吸附状态进行了对比研究. 研究表明: 77 K和2 MPa下, (30, 30)扶手椅型碳纳米管质量储氢密度为3.74%, 77 K和10 MPa下, 质量储氢密度为7.4%. 吸附状态的H2分子主要汇聚在碳纳米管内外两个壁面.

关键词:

The Monte Carlo method of grand canonical ensemble is used to simulate the adsorption process of hydrogen storage in carbon nanotube. Results show that the hydrogen storage capacity of (30,30) armchair carbon nanotubes is 3.74 wt% at 77 K and 2 MPa and at 77 K 7.4 wt% and 10 MPa. H2 molecules are distributed mainly at the surface of carbon nanotube.

Keywords:

hydrogen storage /
carbon nanotube /
Monte Carlo of a grand canonical ensemble

作者及机构信息

1.
湖北第二师范学院物理与电子信息学院, 武汉 430205;

2.
中国工程物理研究院激光聚变研究中心, 绵阳 621900;

3.
中国科学院武汉物理与数学研究所, 武汉 430071

基金项目: 湖北省教育厅科学技术研究项目(批准号: B20113002)和湖北第二师范学院重点学科建设经费资助的课题.

Authors and contacts

1.
Department of Physics and Electronics, Hubei University of Education, Wuhan 430205, China;

2.
Research Centre of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China;

3.
Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, China

Funds: Project supported by the Science and Technology Research Program of the Education Department, Hubei Province, China (Grant No. B20113002), and Hubei University of Education Leading Academic Discipline Project.

参考文献

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[21]	Ritschel M, Uhlemann M, Gutfleisch O, Leonhardt A, Graff A 2002 Appl. Phys. Lett. 80 2985
[22]	Bezus A G, Kiselev A V, LoPatkin A A, Du P 1978 J. Chem. Soc. 74 367
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施引文献

[1]	Chen P, Xiong Z, Luo J, Lin J, Tan K L 2002 Nature 420 301
[2]	Schlapbach L, Züttel A 2001 Nature 414 353
[3]	Yang Q Y, Zhong C L 2005 J. Phys. Chem. B 109 11862
[4]	Jung D H, Kim D, Lee T B, Choi S B, Yoon J H, Kim J, Choi K, Choi S H 2006 J. Phys. Chem. B 110 22987
[5]	Dinca M, Yu A F, Long J R 2006 J. Am. Chem. Soc. 128 8904
[6]	Ward M D 2003 Science 300 1104
[7]	XuW, Tao Z L, Chen J 2006 Prog. Chem. 18 200 (in Chinese) [许炜, 陶占良, 陈军 2006 化学进展 18 200]
[8]	Cao D, Feng P, Wu J 2004 Nano Lett. 4 1489
[9]	Pan L, Sander M B, Huang X, Li J, Smith M, Bittner E, Bockrath B 2004 J. Am. Chem. Soc. 126 1308
[10]	Zheng H, Wang S Q, Cheng H M 2005 Acta Phys. Sin. 54 4852 (in Chinese) [郑宏, 王绍青, 成会明 2005 物理学报 54 4852 ]
[11]	Yi S P, Zhang H Y, Ouyang Y, Wang Y H, Pang J S 2006 Acta Phys. Sin. 55 2644 (in Chinese) [易双萍, 张海燕, 欧阳玉, 王银海, 庞晋山 2006 物理学报 55 2644]
[12]	Zhang X L, Huang Z, Chen B, Ma H F, Gao G Q 2007 Acta Phys. Sin. 56 4039 (in Chinese) [张秀兰, 黄整, 陈波, 麻焕锋, 高国强 2007 物理学报 56 4039 ]
[13]	Dai W, Tang Y J, Wang C Y, Sun W G 2009 Acta Phys. Sin. 58 7313 (in Chinese) [戴伟, 唐永建, 王朝阳, 孙卫国 2009 物理学报 58 7313]
[14]	Dai W, Luo J S, Tang Y J, Wang C Y, Chen S J, Sun W G 2009 Acta Phys. Sin. 58 1890 (in Chinese) [戴伟, 罗江山, 唐永建, 王朝阳, 陈善俊, 孙卫国 2009 物理学报 58 1890]
[15]	Shao X H, Wang W C, Xue R S, Shen Z M 2004 J. Phys. Chem. B 108 2970
[16]	Kabbour H, Bumann T F, Satcher J H, Saulnier A, Ahn C C 2006 Chem. Mater. 18 6085.
[17]	Kowalczyk P, Holyst R, Terrones M, Terrones H 2007 Phys. Chem. Chem. Phys. 9 1786
[18]	Chambers A, Park C, Terry R, Baker K, Rodriguez M N 1998 J. Phys. Chem. B 102 4253
[19]	Chen P, Wu X, Lin J, Tan K L 1999 Science 285 91
[20]	Dillon A C, Jones K M, Bekkedahl T A, Kiang C H, Bethune D S, Heben M J 1997 Nature 386 377
[21]	Ritschel M, Uhlemann M, Gutfleisch O, Leonhardt A, Graff A 2002 Appl. Phys. Lett. 80 2985
[22]	Bezus A G, Kiselev A V, LoPatkin A A, Du P 1978 J. Chem. Soc. 74 367
[23]	Kiselev A V, LoPatkin A A, Shulga A A 1985 Zeolites 5 261
[24]	Vlugt T J H, Krishna R, Smit B 1999 J. Phys. Chem. B 103 1102
[25]	Halgren T A 1992 J. Am. Chem. Soc. 114 7827
[26]	Cheng J, Yuan X, Zhao L, Huang D, Zhao M, Dai L, Ding R 2004 Carbon 42 2019
[27]	Cheng J, Zhang L, Ding R, Ding Z, Wang X, Wang Z 2007 Int. J. Hydrogen Energy 32 3402

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