Abstract
The reactions of 4d transition metal ions (except Tc and Cd) with N 2O on two potential energy surfaces, producing the metal oxide ion and N 2, are studied by means of density functional theory. The results indicate that the lowest energy path corresponds to the η O 1 coordination of N 2O followed by the insertion of M + into the N–O bond. The reaction mechanism between 4d transition metal ions and N 2O is an insertion–elimination mechanism. All products are formed in exothermic processes. The potential energy curve crossings, which dramatically affect reaction mechanisms, are discussed in detail.
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