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.

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.

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.

Cadmium, Mercury, Ions, Zinc, Mercury (Metal), Amino acids, Structure

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