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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
User Contributions:
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