| Theoretical Study of Catalytic Reaction Mechanism of CO with N2O by Cu+ | |
| Department | OSSO国家重点实验室 |
Chen, Dong-Ping1; Gai, Ke1; Kong C(孔超)2 ; Han, Yan-Xia1; Hou, Li-Jie1; Wu, Bo-Wang1
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| 2013 | |
| Source Publication | Asian journal of chemistry
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| ISSN | 0970-7077 |
| Volume | 25Issue:17Pages:9460-9464 |
| Abstract | The entire reaction mechanism for the gas-phase CO(Cccv1∑+) + N2O(Cccv1∑-> N2 (Dcch1∑+g) + CO2(Dcch1∑+g) 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. |
| Keyword | Cu++ Reaction Mechanism Density Functional Theory Spin-orbit Coupling |
| Subject Area | 物理化学与绿色催化 |
| Funding Organization | the Natural Science Foundation of Gansu Province (No. 1208RJZM289) |
| Indexed By | SCI |
| If | 0.355 |
| Language | 英语 |
| compositor | 第二作者单位 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.licp.cn/handle/362003/18610 |
| Collection | 羰基合成与选择氧化国家重点实验室（OSSO） |
| Affiliation | 1.Longdong Univ, Coll Chem & Chem Engn, Qingyang 745000, Gansu, Peoples R China 2.Univ Chinese Acad Sci, Lanzhou Inst Chem Phys, Lanzhou 730000, Gansu, Peoples R China |
| Recommended Citation GB/T 7714 | Chen, Dong-Ping,Gai, Ke,Kong C,et al. Theoretical Study of Catalytic Reaction Mechanism of CO with N2O by Cu+[J]. Asian journal of chemistry,2013,25(17):9460-9464. |
| APA | Chen, Dong-Ping,Gai, Ke,Kong C,Han, Yan-Xia,Hou, Li-Jie,&Wu, Bo-Wang.(2013).Theoretical Study of Catalytic Reaction Mechanism of CO with N2O by Cu+.Asian journal of chemistry,25(17),9460-9464. |
| MLA | Chen, Dong-Ping,et al."Theoretical Study of Catalytic Reaction Mechanism of CO with N2O by Cu+".Asian journal of chemistry 25.17(2013):9460-9464. |
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| ASIAN JOURNAL OF CHE（4757KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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