Adsorption of small molecules in zeolites: a local hard-soft acid-base approach

Article Abstract:

A brief investigation of the interaction of small probe molecules with clusters chosen to represent Bronsted acid sites in zeolites is given using a local hard-soft acid-base approach. The investigation revealed that the intermolecular interaction takes place via the atoms comparable softness values rather than via atoms of equal Fukui functions.

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Adsorption of CH3SH in acidic zeolites: a theoretical study

Article Abstract:

A study was conducted to investigate the theoretical interactions of CH3SH in zeolites, and to understand the electronic molecular level of the mechanism of the interaction of thiol molecules in zeolites. The result shows that CH3SH and CH3OH are able to form similar adsorption complexes with acid zeolites through hydrogen-bonding interactions.

Industrial Organic Chemicals, Cyclic Crude and Intermediate Manufacturing, Sulfolane, Hydrogen bonding, Hydrogen bonds, Sulfones

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A statistical mechanics study of ring size, ring shape, and the relation to pores found in zeolites

Article Abstract:

The size and flatness of rings that occur in known zeolites and also in a set of hypothetical structures is surveyed. The survey revealed that 16-membered rings, while rarely observed in zeolites, are not unique and should be thermodynamically accessible.

Thermodynamics, Properties

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