Understanding the concept of passivity in zeolites: A DFT study of the methylamine of Al-O-Si bridging oxygen atoms
Article Abstract:
The concept of basicity in zeolites, exchanged with alkali cations is assessed by carrying out DFT calculations on a 4-ring cluster and on ONIOM models of faujasite. The study shows that in both experimental and theoretical studies the role of the Lewis acidity or hardness of the alkali metal ion and the role of the basicity of the framework oxygen have to be separated from each other for a good interpretation of zeolite basicity.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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1-Butene oligomerization in bronsted acidic zeolites: mechanistic insights from low-temperature in situ FTIR spectroscopy
Article Abstract:
The IR spectra of the transient H-bonded species and the oligomers formed upon 1-butene adsorption on H-beta, H-MCM-22 and H-mordenite are obtained from in situ measurements. Among the three zeolite samples, the oligomeric chains appear to grow most extensively in the three-dimensional beta zeolite.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Adsorption of the butene isomers in faujasite: a combined ab-initio theoretical and experimental study
Article Abstract:
The first ab-initio optimized geometries and ab-initio interaction energies of the butene isomers in NaY zeolites are studied and compared with the experimental heats of adsorption. The interaction energies have the right order of magnitude, indicating the reliability of the model chosen.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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