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Abstract
Using grand canonical ensemble Monte Carlo method,the effect of micropores,mainly the hollow cores of single-walled carbon nanotubes(SWNTs) and the interstitial channel among SWNTs,on the hydrogen adsorption of SWNTs was studied.Comparing with experimental observations,it was found that the hollow cores of SWNTs are the dominant sites for hydrogen adsorption,The overlap and efficiency of the adsorption potential inside a SWNT were analyzed,and it was found that the hydrogen adsorption capacity of the SWNTs is improved when the diameter of the SWNTs is around 2nm.The calculation also showed that the interstitial channel among SWNTs can become effective sites for hydrogen adsorption when the gap between two SWNTs increases.

Keywords:
Monte Carlo method/

single-walled carbon nanotube/

hydrogen adsorption/

micropore
Authors and contacts
Zheng Hong,

Wang Shao-Qing,

Cheng Hui-Ming

1.
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Vol. 54, Issue 10 - 2005-05-20

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