Abstract
To interpret the experimentally established fact of the reduction of molecular oxygen on the surface of the multilayered polypyrrole/spinel (NiCo2O4) composite using quantum chemical calculations. The adsorption of oxygen molecules on surfaces of polypyrrole/spinel (NiCo2O4) composite is studied using ab initio embedded cluster calculations. The total energies of the molecular cluster of the composition Ni2Co4O22C8N2H28 and the adsorption complexes Ni2Co4O22C8N2H28-O2, Ni2Co4O22C12N2H28-O2H-, Ni2Co4O22C12N2H28-2OH, Ni2Co4O22C12N2H28-H2O2H2 were calculated. The electron density distribution between the power centers, bonds and atomic orbitals were determinate. In addition, the equilibrium lengths of adsorption bonds and adsorption energy of oxygen were clarified. It was shown for the first time that in polypyrrole/spinel (NiCo2O4) composite oxygen can be reduced by four electronic mechanisms. Practical significance. The obtained results can be used in experimental studies of catalytic activity of polypyrrole/spinel (NiCo2O4) composite and other composite materials based on transition metal oxides and electrically conductive polymers.
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