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Spin-Dependent Interactions of Fe2On Clusterswith H2 and O2 Moleculesстатья
- Авторы: Bozhenko K.V., Utenyshev A.N., Gutsev L.G., Aldoshin S.M., Gutsev G.L.
- Журнал: Russian Journal of Inorganic Chemistry
- Том: 67
- Номер: 12
- Год издания: 2022
- Издательство: Maik Nauka/Interperiodica Publishing
- Местоположение издательства: Russian Federation
- Первая страница: 2003
- Последняя страница: 2008
- Оригинальные версии: Спинзависящие взаимодействия кластеров Fe2On с молекулами H2 и O2
- DOI: 10.1134/S0036023622601751
- Аннотация: The geometry and electronic structure of the Fe2O, Fe2O3, and Fe2O5 clusters and the products oftheir interaction with H2 and O2 in the gas phase have been calculated by the density functional theorymethod in the generalized gradient approximation using the triple-ζ basis set. Trends in bond energies of H2and O2 in the products of the Fe2O2 n + 1 + O2 and Fe2O2n + 1 + H2 (n = 0–2) reactions have been found.According to computational results, the initial total spin magnetic moment in the Fe2O3 + H2 → Fe2O3H2reaction is not conserved, and the antiferromagnetic states of the reactants are transformed into the ferrimagneticstate of the reaction product. Conversely, the addition of H2 to Fe2O5 (triplet) leads to the singlet groundstate of Fe2O5H2. The calculated activation barriers for the Fe2O2n + 1 + H2 and Fe2O2n + 1 + O2 reactions arerelatively low and do not exceed 33 kcal/mol for all values of 2n + 1 = 1, 3, and 5.
- Добавил в систему: Алдошин Сергей Михайлович