Theoretical Study of Catalytic Reaction Mechanism of CO with N2O by Cu+

Abstract

The entire reaction mechanism for the gas-phase CO(C∞v, 1 Σ + ) + N2O(C∞v, 1 Σ) → N2 (D∞h, 1 Σ + g) + CO2(D∞h, 1 Σg + ) catalytic reaction by the bare Cu + are discussed by the density function theory(DFT). The calculated results explicitly indicated that the reaction exist spin-forbidden phenomenon between the singlet and the triplet potential energy surfaces (PESs). Two crossing points (CP1 and CP2) which play a significant role in this catalytic reaction. The values of the spin-orbit coupling constants are 673.1 cm -1 at CP1 and 284.2 cm -1 at CP2, which indicate that the spin crossing process can occur efficiently due to the large spin-orbit coupling involved. This process made the value of activation energy reduce 108.5 kJ/mol, which are helpful for the reaction on kinetics and thermodynamics.