FeO^+催化N_2O与CO反应的密度泛函理论研究  

DFT study for the reaction of N_2O and CO catalyzed by FeO^+

作　　者：高兰德[1] 张建辉[1] 冷艳丽[1] 王永成[2] 

机构地区：[1]兰州资源环境职业技术学院,兰州730021 [2]西北师范大学化学化工学院,兰州730070

出　　处：《原子与分子物理学报》2015年第5期749-753,共5页Journal of Atomic and Molecular Physics

基　　金：甘肃省高等学校科研项目(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.The mechanism of the reaction N20 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 thermo- dynamically 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.

关 键 词：FeO^+ N2O和CO 反应机理 密度泛函理论 

分 类 号：O643.12[理学—物理化学]