| FeO~+催化N_2O与CO反应的密度泛函理论研究 |
| |
| 引用本文： | 高兰德,张建辉,冷艳丽,王永成.FeO~+催化N_2O与CO反应的密度泛函理论研究[J].原子与分子物理学报,2015,32(5):749-753. |
| |
| 作者姓名： | 高兰德 张建辉 冷艳丽 王永成 |
| |
| 作者单位： | 兰州资源环境职业技术学院,兰州资源环境职业技术学院 科技处 |
| |
| 基金项目： | 甘肃省高等学校科研项目(批准号:2014B-136) |
| |
| 摘 要： | 本文采用密度泛函理论DFT-B3LYP方法6-311+G(2d)的基组,计算研究了气相中六重态和四重态FeO+离子催化N2O和CO生成N2和CO2反应的微观机理,通过计算两种重态金属离子亲氧性(OA),从热力学方面说明了主题反应的可行性.分析反应过程的热力学性质和动力学因素得到FeO+与N2O复合生成反应复合物,之后继续与CO复合成中间体是能量有利反应路径,所得结果与实验观测相符.
|
| 关 键 词： | FeO+ N2O和CO 反应机理 密度泛函理论 |
DFT Study for the Reaction of N2O and CO catalyzed by FeO+ |
| |
| Gao Lande and Zhang Jian-Hui.DFT Study for the Reaction of N2O and CO catalyzed by FeO+[J].Journal of Atomic and Molecular Physics,2015,32(5):749-753. |
| |
| Authors: | Gao Lande and Zhang Jian-Hui |
| |
| Institution: | Department of Technology, Lanzhou Resources & Environment Voc-Tech College,Department of Technology, Lanzhou Resources & Environment Voc-Tech College |
| |
| Abstract: | The mechanism of the reaction N2O and CO catalyzed by FeO+ to N2 and CO2 has been investigated on sextet and quartet energy surfaces. The reactions are studied by using the UB3LYP density functional theory and the standard 6-311+G(2d) basis sets. The O-atom affinities testified that the argumentation is thermodynamically allowed. It is kinetically and thermodynamically feasible that the N2O interact with the FeO+ and CO to form intermediate. Our calculated results show the title reactions are basically consistent with the experimental postulate. |
| |
| Keywords: | FeO+ N2O and CO Reaction mechanism Density functional theory (DFT) |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《原子与分子物理学报》浏览原始摘要信息 |
| 点击此处可从《原子与分子物理学报》下载免费的PDF全文 |
