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In this article, the combination of the Metropolis Monte Carlo and Lattice Statics (MMC‐LS) method is applied to perform the geometry optimization of crystalline aluminosilicate zeolite system in the presence of cationic species (H+), i.e., H‐(Al)‐ZSM‐5. It has been proved that the MMC‐LS method is very useful to allow H+ ions in (Al)‐ZSM‐5 extra‐framework to approach the global minimum energy sites...
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