Quantum-Chemical Modeling of Interactions of Fe2O7 and Fe2O9 Clusters with H2 and O2 Molecules

Abstract

Quantum-chemical calculations of the geometric and electronic structures of Fe₂O₇ and Fe₂O₉ clusters, as well as the interaction of Fe₂O₇ with H₂ and O₂ molecules and Fe₂O₉ with an H₂ molecule in the gas phase, have been performed by the density functional theory method in the generalized gradient approximation using a triple-zeta basis set. Differences in the heats of the reactions of the clusters with H₂ and O₂ molecules have been found. It has been demonstrated 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.