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The adsorption of hydrogen in AFS and AST molecular sieves are studied using grand canonical Monte Carlo (GCMC) technique in this paper. Dubinin-Astakhov(DA)method was employed to analyzed the physical reasons which affect the storage of hydrogen. The work in this paper facilitates direct rational design and synthesis of the materials which apply to storage of hydrogen, and provide a powerful theoretical support to improve the hydrogen storage capability of the materials.
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