Theoretical Study of Catalytic Reaction Mechanism of CO with N2O by Cu+
Corresponding Author(s) : Dong-Ping Chen
Asian Journal of Chemistry,
Vol. 25 No. 17 (2013): Vol 25 Issue 17 page 9460-9464
The entire reaction mechanism for the gas-phase CO(C¥v,1S+) + N2O(C¥v,1S) ® N2 (D¥h,1S+g) + CO2(D¥h,1Sg+) 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.
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