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采用密度泛函理论(DFT)计算研究铁原子与NO反应的相关微观反应机理.全参数优化了四重态和六重态反应势能面上各驻点的几何结构,用频率分析方法和内禀反应坐标(IRC)方法对过渡态进行了验证,得到了该反应的反应势能面曲线,并讨论了势能面的交叉情况.结果表明,该反应为典型的两态反应,反应通道一中出现了一个势能交叉点,反应通道二中出现了两个势能交叉点,反应通道三中出现了三个势能交叉点.势能面上的交叉点能够有效降低反应的活化能,增加反应放热,这在动力学和热力学上都是有利的.
Density functional theory (DFT) was used to study the related microscopic reaction mechanism of reaction between iron atom and NO. All parameters optimized the geometrical structures of the stagnation points on the potential surface of the quadruplet and the six-state reaction. The frequency analysis method and intrinsic property The reaction potential (IRC) method was used to verify the transition state, and the reaction potential energy surface curve of the reaction was obtained and the cross-over of the potential energy surface was discussed. The results show that the reaction is a typical two-state reaction, At a potential energy crosspoint, two potential energy crossings appear in reaction channel 2, and three potential energy crossings appear in reaction channel 3. The cross points on the potential energy surface can effectively reduce the activation energy of the reaction and increase the reaction exotherm, Both kinetics and thermodynamics are beneficial.