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

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.