Influence of alkali and alkaline earth cations on the Bronsted acidity of zeolites

Article Abstract:

A computational study on how alkali and alkaline earth metal cations affect the Bronsted acidity of a bridging OH group in their close vicinity is presented. An analysis of the properties of the bridging OH groups and the trends in calculated DE values reveals that the contribution of the metal cation to the stabilization of the deprotonated form of the cluster is important for the reduction of DE of the considered bridging OH group.

Chemical reactions, Chemical properties, Alkaline earth metals

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Elastic polarizable environment cluster embedding approach for covalent oxides and zeolites based on a density functional method

Article Abstract:

A density functional based implementation is reported to present a new quantum mechanics/molecular mechanics (QM/MM) embedding approach. This approach is suitable for covalent oxides and zeolites and the covEPE embedding accounts for long-range electrostatic interactions of the centers in the QM cluster with its classical surrounding.

Quantum theory, Quantum mechanics, Oxides

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Interaction of methanol with metal exchanged molecular sieves. 2. Density functional study

Article Abstract:

The structure and stability of various adsorption complexes on alkali metal exchanged zeolites is studied by a density functional method using cluster models of six-rings. It is concluded that the Lewis acidity of the cation determines the adsorption site and the energy of methanol adsorption.

All Other Basic Organic Chemical Manufacturing, Methanol, Usage, Density functionals, Density functional theory, Structure

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