论文部分内容阅读
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.
In this paper, the basic theory of density functional theory DFT-B3LYP method 6-311 + G (2d) was used to study the microscopic mechanism of N 2 O and CO 2 reaction between hexavalent and quadruplex FeO + in gas phase to produce N 2 and CO 2. Calculating the oxymethylene (OA) of the two heavy metal ions, the thermodynamics of the feasibility of the subject reaction was analyzed.The thermodynamic properties and kinetic factors of the reaction process were obtained by the reaction of FeO + and N2O to form the reaction complex, Into the intermediate is a favorable energy response path, the results obtained and experimental observations.