Abstract
Density functional theory was employed to study the hydrothermal stability of P-modified ZSM-5 zeolites using cluster models. The calculations of hydrolysis energies indicated that the introduction of phosphorus increases the hydrothermal stability of ZSM-5 zeolites. The initial paths of dealumination were studied with explicit water molecules. It was found that the framework Al-O coordination bond can be replaced by coodination bonds between water molecules and the aluminium. One to three water molecules can form coordination bonds with framework Al and release energies. The P-modification restrain the dealumination. The calculated 27Al NMR chemical shifts for the obtained structures are consistent with the experimental measurements.
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Supported by the State Key Development Program of Basic Research of China (Grant No. 2003CB615804)
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Yang, J., Sun, H. A theoretical study of hydrothermal stability of P-modified ZSM-5 zeolites. Sci. China Ser. B-Chem. 52, 282–287 (2009). https://doi.org/10.1007/s11426-009-0053-8
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DOI: https://doi.org/10.1007/s11426-009-0053-8