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RAS Chemistry & Material ScienceЖурнал неорганической химии Russian Journal of Inorganic Chemistry

  • ISSN (Print) 0044-457X
  • ISSN (Online) 3034-560X

QUANTUM CHEMICAL MODELING OF INTERACTIONS OF Fe2O7 AND Fe2O9 CLUSTERS WITH H2 AND O2 MOLECULES

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PII
10.31857/S0044457X24120153-1
DOI
10.31857/S0044457X24120153
Publication type
Article
Status
Published
Authors
K. V. Bozhenko
  • Affiliation: Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences
M. V. Kozlova
  • Occupation: Department of Physics
  • Affiliation: Florida A&M University
Volume/ Edition
Volume 69 / Issue number 12
Pages
1826-1833
Abstract
Quantum chemical calculations of the geometric and electronic structures of Fe2O7 and Fe2O9 clusters, as well as the reactions of interaction of Fe2O7 with H2 molecules, O2 and Fe2O9 with an H2 molecule in the gas phase were performed. Calculations were performed using the density functional theory method in the generalized gradient approximation using a triple-zeta basis. Differences in the thermal effects of these reactions during the interaction of clusters with H2 and O2 molecules were found. It was found that in the case of the reaction of Fe2O7 with an H2 molecule, the total spins of the initial reactants and the final products do not coincide, that is, spin relaxation occurs during the reaction.
Keywords
кластеры оксидов железа теория функционала плотности
Date of publication
17.09.2025
Year of publication
2025
Number of purchasers
0
Views
13

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