First Principles Calculations of the Adsorption of NH3 on a Periodic Model of the Silica Surface

Article Abstract:

The interaction of a NH3 molecule with a periodic hydroxylated surface resulting from the (100) face of edingtonite is studied ab initio by both the Hartree-Fock and B3-LYP levels using a localized Gaussian basis set and the fully periodic treatment as coded in the CRYSTAL98 program. It is seen that the proposed periodic edingtonite slab behaves satisfactorily as a model for the dehydroxylated surface of siliceous materials.

Hartree-Fock approximation

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Adsorption of NH3 and H2O in acidic chabazite. Composition of ONIOM approach with periodic calculations

Article Abstract:

B3LYP method within the cluster approach (5T, 48T clusters) and the periodic approach adopting a Si/Al =11/1 chabazite and a basis set of polarized double quality are used to study the adsorption of NH3 in acidic chabazite. Results indicate that for larger zeolites, the ONIOM scheme can be successfully applied while reducing the cost of a fully ab initio treatment.

Industrial Gas Manufacturing, Industrial gases, Hydrogen, Nitrogen Compounds, Acid-base chemistry

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Acid strength of low-valence dopant ions in microporous zeolites and AIPOS

Article Abstract:

The biggest influence on the acid strength of the doped zeolite and AIPOS is the ionic size of the dopant ion M. However, there is no correlation between acid strength and bond angles.

Zeolites, Aluminum Compounds, Acids

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