Theoretical Study of Catalytic Reaction Mechanism of CO with N2O by Cu+
文献类型：期刊论文
| 作者 | Chen, Dong-Ping1; Gai, Ke1; Kong C(孔超)2 ; Han, Yan-Xia1; Hou, Li-Jie1; Wu, Bo-Wang1
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| 刊名 | Asian journal of chemistry
 |
| 出版日期 | 2013 |
| 卷号 | 25期号:17页码:9460-9464 |
| 关键词 | Cu+ Reaction mechanism Density functional theory Spin-orbit coupling |
| ISSN号 | 0970-7077 |
| 英文摘要 | 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. |
| 学科主题 | 物理化学与绿色催化 |
| 收录类别 | SCI |
| 资助信息 | the Natural Science Foundation of Gansu Province (No. 1208RJZM289) |
| 语种 | 英语 |
| WOS记录号 | WOS:000330238700008 |
| 源URL | [http://210.77.64.217/handle/362003/18610]  |
| 专题 | 兰州化学物理研究所_OSSO国家重点实验室 |
| 作者单位 | 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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：兰州化学物理研究所
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