Periodic DFT calculations of the stability of Al/Si substitutions and extraframework Zn(super 2+) cations in mordenite and reaction pathway for the dissociation of H(sub 2) and CH(sub 4)

Article Abstract:

The local stability of AI atoms replacing Si in the zeolite framework is compared for all inequivalent tetrahedral (T) sites in mordenite, for AI/Si substitutions in two T sites the stable location of the compensating extraframework Zn(super 2+) cation forming a Lewis acid site is determined. The comparison of the two energies of configurations containing two AI and one extraframework Zn(super 2+) cation shows that the stability depends mainly on the location of the AI/Si substitution.

Methane, Dissociation, Dissociation reactions, Zinc compounds

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A density functional theory study of molecular and dissociative adsorption of H(sub 2) on active sites in mordenite

Article Abstract:

A study on adsorption and chemiosorption of H(sub 2) in active sites of mordenite using density functional theory (DFT) calculations was performed. It was revealed that the capacity of the metal-exchanged zeolite to dissociate the H(sub 2) molecule does not correlate to adsorption energy.

Science & research, Industrial Gas Manufacturing, Industrial gases, Hydrogen, Adsorption

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Structural and acidic properties of mordenite. An ab initio density-functional study

Article Abstract:

Local-density-functional studies of pure-silica mordenite, Na-mordenite and H-mordenite are presented. Correlations between the geometry of the acid sites and the vibrational frequencies of the hydroxyl group were identified.

Zeolites

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