Charakterystyka procesu aktywacji cząsteczki tlenu molekularnego na solwatowanych wybranych metalach przejściowych (3d) — obliczenia DFT

• Autorzy: Anioł Aleksandra , Niemiec Piotr

Identyfikatory

DOI

10.55225/sti.494

Warianty tytułu

EN

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

• Języki publikacji: PL

Abstrakty

PL

Przedmiotem pracy jest charakterystyka procesu aktywacji cząsteczki tlenu molekularnego na solwatowanych wybranych metalach przejściowych (3d). W niniejszej pracy, korzystając metody DFT (ang. density functional theory), wykonano obliczenia kwantowo-mechaniczne, których celem było scharakteryzowanie struktury elektronowej sześciokoordynacyjnych kompleksów wodnych i acetonitrylowych o wzorach ogólnych [TM(H₂O)₆]n+ i [TM(CH₃CN)₆]n+, gdzie: n = 2, 3 oraz kompleksów z zaadsorbowaną na centrum metalicznym cząsteczką tlenu molekularnego: ([TM(H₂O)₅–O₂]n+ i [TM(CH₃CN)₅–O₂]n+), gdzie n = 2, 3. Do obliczeń wybrano jony metali przejściowych TM (ang. transition metal) z okresu czwartego: Co2+, Fe2+, Mn2+, Ni2+, Zn2+, Cu2+ oraz Cr3+. Na podstawie przeprowadzonych obliczeń stwierdzono, że każdy z analizowanych w pracy parametrów jest funkcją wprowadzonego metalu przejściowego. Co więcej efekt użytego metalu przejściowego na analizowane parametry (np. energetyka orbitali granicznych, rozmiar przerwy energetycznej, ładunki, itd.) przewyższa efekt użytego rozpuszczalnika (H₂O/CH₃CN).

EN

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+, where: n = 2, 3, and complexes with adsorbed at the metal center with an oxygen molecule ([TM(H₂O)₅–O₂]n+ i [TM(CH₃CN)₅–O₂]n+), where: n = 2, 3. 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).

Słowa kluczowe

PL

aktywacja tlenu molekularnego; DFT; solwatowane kompleksy metali przejściowych

EN

activation of molecular oxygen; DFT; solvated metal complexes transitional

• Wydawca: Państwowa Wyższa Szkoła Zawodowa w Tarnowie
• Czasopismo: Science, Technology and Innovation
• Rocznik: 2023
• Tom: Vol. 17, no. 1-2
• Strony: 30--40
• Opis fizyczny: Bibliogr. 41 poz., tab.

Twórcy

autor

Anioł Aleksandra

• Akademia Tarnowska, Wydział Politechniczny, ul. Mickiewicza 8, 33-100 Tarnów, Polska

autor

Niemiec Piotr

• Akademia Tarnowska, Wydział Matematyczno-Przyrodniczy, ul. Mickiewicza 8, 33-100 Tarnów, Polska

• https://orcid.org/0000-0002-8788-8676

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