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• W2056192013 endingPage "6671" @default.
• W2056192013 startingPage "6663" @default.
• W2056192013 abstract "Ab initio molecular orbital calculations using Hartree−Fock theory and Møller−Plesset perturbation theory have been used to study the interaction of H2O with the Brønsted acid site in the zeolite H-ZSM-5. Aluminosilicate clusters with up to 28 T atoms (T = Si, Al) were used as models for the zeolite framework. Full optimization of a 3 T atom cluster at the MP2/6-31G(d) level indicates that the “ion-pair” structure, Z-···HOH2+, formed by proton transfer from the acid site of the zeolite (ZH) to the adsorbed H2O molecule, is a transition state, while the “neutral” adsorption structure, ZH···OH2, is a local energy minimum. Partial optimization of a larger 8 T cluster at the HF/6-31G(d) level also gave results suggesting that the ion-pair structure is a transition state. Calculations were carried out to obtain corrections for high levels of theory, zero-point energies, and larger cluster size. The resulting energy difference between the neutral and ion-pair structure is small (less than 5 kcal/mol and possibly close to zero). The interaction energy of ZH···OH2 is 13−14 kcal/mol, in agreement with experiment. We find that addition of a second H2O molecule to Z-···HOH2+ in the 3 T atom cluster stabilizes the ion-pair structure, Z-···H(OH2)2+, making it a local energy minimum. Finally, calculated vibrational frequencies for a 3 T atom cluster are used to help interpret experimental IR absorption spectra." @default.
• W2056192013 created "2016-06-24" @default.
• W2056192013 creator A5010673528 @default.
• W2056192013 creator A5048274657 @default.
• W2056192013 creator A5058864798 @default.
• W2056192013 creator A5062276223 @default.
• W2056192013 date "1996-04-18" @default.
• W2056192013 modified "2023-09-26" @default.
• W2056192013 title "Computational Studies of Water Adsorption in the Zeolite H-ZSM-5" @default.
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• W2056192013 doi "https://doi.org/10.1021/jp952913z" @default.
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