On the gas-phase OsOn+ (n = 0–3) catalyzed reduction of N2O by H2: A density functional study

The mechanisms of the reactions between N2O and H2 catalyzed by OsOn+ (n = 0–3) on quartet and sextet electronic state have been investigated using B3LYP levels of theory. Geometries and energies of all the stationary points involved in the catalytic reaction are located. All the transition states were verified by the vibrational analysis and the intrinsic reaction coordinate calculations. From the values of O-atom affinities, we obtained that the OsOn+ (n = 0–3) have good O-transfer function from N2O to H2. Our calculated results indicate that the reaction pathways are all very similar on two potential energy surfaces, and the mechanism corresponding to the O-atom transfer reaction. These results are in good agreement with experimental observations.