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- W2106841606 abstract "Ab initio density-functional investigations of intrazeolite active centers have been performed for mordenite. We investigate the structure and properties of bare Al3+ cations bound to the framework and originating from extra-framework Al(H2O)63+ cations dehydrated at severe thermal treatment of the zeolite. A bare Al3+ cation in the zeolite causes either a limited local relaxation or is trapped in a small ring of the zeolite structure without substantial relaxation of the framework. Such a cation behaves as a strong Lewis site. The strength of trapped Al3+ is evaluated via the adsorption of CO and compared to a variety of zeolite active centers such as Brønsted sites, Na-counterions, and surface silanols. An overall agreement between experimental and calculated shifts of the CO stretching frequency is observed. The comparison of bare and hydrated Al3+ and Ga3+ cations shows that stretching frequencies blue-shifted to ∼2230 cm-1 can originate only from adsorption on bare cations. In zeolites not containing any exchanged extra-framework cations the presence of stretching bands at ∼2230 thus cm-1 evidences the presence of highly active bare Al3+ trapped in five-membered rings of the zeolite framework." @default.
- W2106841606 created "2016-06-24" @default.
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- W2106841606 date "2004-08-13" @default.
- W2106841606 modified "2023-10-02" @default.
- W2106841606 title "Ab Initio Simulation of Lewis Sites in Mordenite and Comparative Study of the Strength of Active Sites via CO Adsorption" @default.
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- W2106841606 doi "https://doi.org/10.1021/jp048056t" @default.
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