Paper Title:

Molecular Simulation of Hydrogen Storage on All-Silica ZSM-5 Zeolite

Periodical Materials Science Forum (Volumes 663 - 665)
Main Theme Optoelectronic Materials
Edited by Yuan Ming Huang
Pages 934-938
DOI 10.4028/www.scientific.net/MSF.663-665.934
Citation Xiao Ming Du et al., 2010, Materials Science Forum, 663-665, 934
Online since November, 2010
Authors Xiao Ming Du, Er Dong Wu
Keywords Adsorption, Hydrogen, Molecular Simulation, Zeolite
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Abstract

Grand Canonical Monte Carlo (GCMC) method was employed to simulate the adsorption properties of molecular hydrogen on crossing the critical temperature in all-silica ZSM-5 zeolite in this paper. The results indicated that the adsorbed amounts of hydrogen increased with decreasing temperatures and increasing pressures. The highest hydrogen uptake value is 2.24 wt% at 25 K and 10000 kPa. By comparing the variation of the hydrogen adsorption isotherms on crossing the critical temperature, it is shown that the micropore filling and capillary condensation were the main adsorption mechanism under the critical temperature of hydrogen, and the micropore filling was the adsorption mechanism above the critical temperature. The results and data of hydrogen adsorption properties obtained from the simulations are theoretically significant for understanding of the mechanism of hydrogen storage on microporous zeolites.