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Chemicals, plastics and rubber industries

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Theoretical studies of the coordination and stability of divalent cations in ZSM-5

Article Abstract:

The coordination of divalent metal cations to ZSM-5 using gradient-corrected density functional theory (DFT) is investigated. The findings indicate that Cu(super 2+), Co(super 2+), Fe(super 2+) and Ni(super 2+) are coordinated preferentially to five-membered rings containing two Al atoms, which are located on the walls of the sinusoidal channels.

Author: Bell, Alexis T., Rice, Mark J., Chakraborty, Arup K.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
Iron, Iron (Metal)

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Density functional theory investigations of the direct oxidation of methane on an Fe-exchanged zeolite

Article Abstract:

Density functional theory is used to investigate the reactions of methane with [FeO2](super +) and [OFeO](super +) cations exchanged into ZSM-5. The activation of methane occurs preferentially on Z[OFeO]. Weakly adsorbed methane reacts with Z[OFeO] to produce a weakly bound CH3[.] free radical.

Author: Bell, Alexis T., Chakraborty, Arup K., Head-Gordon, Martin, WanZhen Liang
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Zeolites, Analysis, Methane, Oxidation-reduction reaction, Oxidation-reduction reactions, Chemical properties

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Theoretical studies of metal ion selectivity. 3. A theoretical design of the most specific combinations of functional groups representing amino acid side chains for the selected metal ions [Co(super 2+), Ni(super 2+), Cu(super 2+), Zn(super 2+), Cd(super 2+), and Hg(super 2+)]

Article Abstract:

An investigation of the energetical and structural aspects of metal-biomolecule interactions is explained in the study. This research provides the results of the efforts applied to devise the combinations of amino acid side chains for six metal ions.

Author: Rulisek, Lubomir, Havlas, Zdenek
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
Cadmium, Mercury, Ions, Zinc, Mercury (Metal), Amino acids, Structure

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Subjects list: Research, Copper, Nickel, Cobalt
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