DFT Study of N 2 O Activation with La + , Hf + , Ta + and W + in the Gas Phase

The spin‐forbidden reaction N 2 O(X 1 Δ)+M + →N 2 (X 1 Σ + g )+MO + (M + =La + , Hf + , Ta + , W + ) was discussed using density functional theory. The reaction mechanism between M + transition metal ions and N 2 O is an insertion‐elimination one. All products are formed in exothermic processes. The potential energy curve crossings, which dramatically affect reaction mechanisms, were discussed in detail. In comparison with the previous work, an essential conclusion could be drawn that the reaction N 2 O(X 1 Δ)+CO( 1 Δ + )→N 2 (X 1 Σ + g )+CO 2 ( 1 Σ + g ) catalyzed by M + was endothermic by 358.89 kJ·mol −1 which is in accord with the experiment finding.