CAJ | 학술논문

采用杂化密度泛函（DFT）之B3LYP/6-311G**方法研究了NxHy-Fe(x=0～2,y=0～3)配位簇的几何结构和振动光谱。讨论了在纯铁催化剂上，氮分子和氢分子逐步合成氨的反应机理。结果表明，合成氨过程可能经历N2和N2H2物种。在优化结构的基础上，计算了各个模型的振动频率并解释了有关实验结果。
채용잡화밀도범함（DFT）지B3LYP/6-311G**방법연구료NxHy-Fe(x=0～2,y=0～3)배위족적궤하결구화진동광보。토론료재순철최화제상，담분자화경분자축보합성안적반응궤리。결과표명，합성안과정가능경력N2화N2H2물충。재우화결구적기출상，계산료각개모형적진동빈솔병해석료유관실험결과。
The geometries,energetics and spectroscopic properties of the coordination clusters of NxHy-Fe(x=0～2,y=0～3) were investigated using B3LYP/6-311G** method.The mechanism of hydrogenation of nitrogen into ammonia was discussed on the pure iron surface.It was suggested that the ammonia synthesis may pass away via N2 and N2H2 species.Also,the calculated frequencies are in good agreement with the experiments.