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Dispersion corrected density functional theory (DFT-D2) were employed to investigate the distribution of Al in the framework of H-[Al]MOR and the strengths of Brönsted acid sites by NH 3 adsorption. Thermodynamically, the most favorable site for distribution of Al is T2O5, followed by T4O2, T1O7 and T3O1, which are a little higher in energy when Al is incorporated. It was found that the energy...
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