Characteristics of the oxygen molecule activation process on 3d selected transition metals — DFT calculations


  • Piotr Niemiec University of Applied Finances in Tarnow, Faculty of Mathematics and Natural Sciences, Department of Chemistry
  • Aleksandra Anioł University of Applied Finances in Tarnow, Polytechnic Faculty



DFT, activation of molecular oxygen, solvated transition metal complexes


The subject of this research  is the characterization of the activation process of the oxygen molecule on solvated selected transition metals (3d). In this study , using the Density Functional Theory, quantum-mechanical calculations were made, the purpose of which was to characterize the electronic structure of water and acetonitrile six-coordinated complexes with general formulas [TM(H2O)6]n+ and [TM(CH3CN)6]n+ and complexes with adsorbed at the metal center with an oxygen molecule ([TM(H2O)5-O2]n+ and [TM(CH3CN)5-O2]n+). The calculations were made using transition metal ions from the fourth period of periodic table: TM = Co2+, Fe2+, Mn2+, Ni2+, Zn2+, Cu2+ and Cr3+. Based on the calculations performed, it was found that each of the parameters analyzed in this work is a function of the introduced transition metal. Moreover, the effect of the transition metal used on the analyzed parameters (e.g. energetics of boundary orbitals, size of the energy gap, charges, etc.) exceeds the effect of the solvent used (H₂O/CH₃CN).


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Struktura kompleksu [TM(CH₃CN)₅–O₂]n+



How to Cite

Niemiec, P., & Anioł, A. (2023). Characteristics of the oxygen molecule activation process on 3d selected transition metals — DFT calculations. Science, Technology and Innovation, 17(1-2), 30–40.



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