TY - JOUR AU - Chen, Dong-Ping AU - Gai, Ke AU - Kong, Chao AU - Han, Yan-Xia AU - Hou, Li-Jie AU - Wu, Bo-Wang PY - 2013/11/11 Y2 - 2024/03/28 TI - Theoretical Study of Catalytic Reaction Mechanism of CO with N2O by Cu+  JF - Asian Journal of Chemistry JA - ajc VL - 25 IS - 17 SE - Articles DO - 10.14233/ajchem.2013.15025 UR - https://asianpubs.org/index.php/ajchem/article/view/25_18_8 SP - 9460-9464 AB - <p style="text-align: justify;">The entire reaction mechanism for the gas-phase CO(C<sub><span style="font-family: Symbol; font-size: xx-small;">¥</span>v</sub>,<sup>1</sup><span style="font-family: Symbol; font-size: xx-small;">S</span><sup>+</sup>) + N<sub>2</sub>O(C<span style="font-family: Symbol; font-size: xx-small;"><sub>¥<span style="font-family: Arial; font-size: small;">v</span></sub></span>,<sup>1</sup><span style="font-family: Symbol; font-size: xx-small;">S</span>)&nbsp;<span style="font-family: Symbol; font-size: xx-small;">®</span> N<sub>2</sub> (D<sub><span style="font-family: Symbol; font-size: xx-small;">¥</span>h</sub>,<sup>1</sup><span style="font-family: Symbol; font-size: xx-small;">S</span><sup>+</sup><sub>g</sub>) + CO<sub>2</sub>(D<sub><span style="font-family: Symbol; font-size: xx-small;">¥</span>h</sub>,<sup>1</sup><span style="font-family: Symbol; font-size: xx-small;">S</span><sub>g</sub><sup>+</sup>) catalytic reaction by the bare Cu<sup>+</sup> 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<sup>-1</sup> at CP1 and 284.2 cm<sup>-1</sup> 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.</p> ER -