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Advances in Materials Science and Engineering
Volume 2014, Article ID 189745, 10 pages
Research Article

Molecular Simulation of Hydrogen Storage in Ion-Exchanged X Zeolites

School of Materials Science and Engineering, Shenyang Ligong University, Shenyang 110159, China

Received 5 May 2013; Revised 15 October 2013; Accepted 18 October 2013; Published 6 January 2014

Academic Editor: Jie Dai

Copyright © 2014 Xiaoming Du. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Grand Canonical Monte Carlo (GCMC) method was employed to simulate the adsorption properties of molecular hydrogen on ion-exchanged X zeolites at 100–293 K and pressures up to 10 MPa in this paper. The effect of cation type, temperature, and pressure on hydrogen adsorption capacity, heat of adsorption, adsorption sites, and adsorption potential energy of ion-exchanged X zeolites was analyzed. The results indicate that the hydrogen adsorption capacity increases with the decrease in temperatures and the increase in pressures and decreases in the order of . The isosteric heat of adsorption for all the three zeolites decreases appreciably with the increase in hydrogen adsorption capacity. The hydrogen adsorption sites in the three zeolites were determined by the simulated distribution of hydrogen adsorption energy and the factors that influence their variations were discussed. Adsorption temperature has an important effect on the distribution of hydrogen molecules in zeolite pores.