Nonempirical Modeling of Interactions of Fe 2 O 2 and Fe 2 O 4 Clusters with H 2 and O 2 Molecules

Quantum-chemical calculations of the geometric and electronic structures of compounds formed by the interaction of Fe 2 O 2 and Fe 2 O 4 clusters with diatomic H 2 and O 2 molecules in the gas phase have been performed by the density functional theory method in the generalized gradient approximation using the triple-zeta basis set. The trends in changes in the binding energy of H 2 and O 2 molecules with Fe 2 O 2 and Fe 2 O 4 clusters depending on the number of oxygen atoms have been found. It has been demonstrated that in two of the four reactions considered, the total spins of the initial reagents and final products do not coincide, that is, spin relaxation occurs. It has been concluded that nanoparticles based on Fe 2 O 4 clusters can be used as sensors for detecting H 2 and O 2 molecules.