CAJ | 학술논문

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N2 O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N2 O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。
본문채용밀도범함이론DFT-B3LYP방법6-311+G(2d)적기조，계산연구료기상중륙중태화사중태FeO+리자최화N2 O화CO생성N2화 CO2반응적미관궤리，통과계산량충중태금속리자친양성( OA)，종열역학방면설명료주제반응적가행성。분석반응과정적열역학성질화동역학인소득도FeO+여N2 O복합생성반응복합물，지후계속여CO복합성중간체시능량유리반응로경，소득결과여실험관측상부。
The mechanism of the reaction N2 O 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 UB3 LYP 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 N2 O interact with the FeO+ and CO to form intermediate. Our calculated results show the title reactions are basically consistent with the experimental postulate.