Effect of chemical potential on the computer simulation of hydrogen storage in single walled carbon nanotubes

doi:10.1360/03yb0058

IMR OpenIR

	Effect of chemical potential on the computer simulation of hydrogen storage in single walled carbon nanotubes
	Zheng, H; Wang, SQ; Cheng, HM
通讯作者	Cheng, HM(cheng@imr.ac.cn)
	2004-06-01
发表期刊	SCIENCE IN CHINA SERIES B-CHEMISTRY
ISSN	1006-9291
卷号	47 期号:3 页码:222-227
摘要	Grand canonical Monte Carlo molecular simulations were carried out for hydrogen adsorption in single-walled carbon nanotubes. It was found that variations in chemical potential may result in a great change in the hydrogen storage capacity of single-walled carbon nanotubes. Hydrogen adsorption isotherms of single-walled carbon nanotubes at 298.15 K were calculated using a modified chemical potential, and the result obtained is closer to the experimental results. By comparing the experimental and simulation results, it is proposed that chemical adsorption may exist for hydrogen adsorption in single-walled carbon nanotubes.
关键词	chemical potential Monte Carlo simulation single walled nanotube hydrogen adsorption simulation
DOI	10.1360/03yb0058
收录类别	SCI
语种	英语
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000222903400007
出版者	SCIENCE CHINA PRESS
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/80779
通讯作者	Cheng, HM
作者单位	Chinese Acad Sci, Met Res Inst, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Zheng, H,Wang, SQ,Cheng, HM. Effect of chemical potential on the computer simulation of hydrogen storage in single walled carbon nanotubes[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2004,47(3):222-227.
APA	Zheng, H,Wang, SQ,&Cheng, HM.(2004).Effect of chemical potential on the computer simulation of hydrogen storage in single walled carbon nanotubes.SCIENCE IN CHINA SERIES B-CHEMISTRY,47(3),222-227.
MLA	Zheng, H,et al."Effect of chemical potential on the computer simulation of hydrogen storage in single walled carbon nanotubes".SCIENCE IN CHINA SERIES B-CHEMISTRY 47.3(2004):222-227.