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.

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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.

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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.

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