1 research outputs found
DFT and Experimental Study of the Host–Guest Interactions Effect on the Structure, Properties, and Electro-Catalytic Activities of N<sub>2</sub>O<sub>2</sub>–Ni(II) Schiff-Base Complexes Incorporated into Zeolite
Ni<sup>II</sup>-(<i>N</i>,<i>N</i>′-bisÂ(2,4-dihydroxyacetophenone)-2,2-dimethylpropandiimine
(Ni<sup>II</sup>{salnptnÂ(4-OH)<sub>2</sub>}) complex has been encapsulated
within the supercage of zeolite-NaY by reacting Ni<sup>2+</sup>-exchanged
NaY with the flexible Schiff-base ligand that diffuses into the cavities.
The encapsulated complex is characterized by EDX, scanning electron
microscopy, powder X-ray diffraction, FT-IR, and cyclic voltammetry
studies. Density functional calculation is being carried out on both
the free nickel Schiff-base complex and that encapsulated in NaY zeolite
to investigate changes in structural parameters, energies of the HOMO
and LUMO, and absolute hardness and softness. Electrochemical properties
of the NaY zeolite-encapsulated Ni<sup>II</sup>{salnptnÂ(4-OH)<sub>2</sub>}-modified carbon paste electrode and the Pt electrode modified
with the film derived from the electro-polymerization
of this complex are studied. These modified electrodes show electro-catalytic
activity toward the oxidation of methanol and other short-chain aliphatic
alcohols. The results show two different oxidation mechanisms on the
surface of these modified electrodes. The effect of some parameters
such as potential scan rate, concentration of alcohols, and the corresponding
rate laws have been derived. Furthermore, the rate constants for the
catalytic reaction (<i>k</i>′) of alcohols are obtained