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关于Fe上N_2的络合活化,业已提出若干原子簇模型。基于所得到的现场动态互补红外与拉曼光谱的实验结果,进行了EHMO计算,以便从理论上比较化学吸附N_2的各种络合活化模式,并探测其加氢成氨的可能方式。 取α-Fe(111)面Fe_7原子簇及其络合活化的N_2为计算模型体系。模型-A为双端基加多侧基桥式对称平躺式,模型-B_1和B_2分别为单端基或准双端基加多侧基斜交式,模型-C为单端基加多侧基直插式。各模型中原子的相对位置如图1所示。根据实验结果,
For the complexation activation of N 2 on Fe, several atomic cluster models have been proposed. Based on the experimental results of field-complementary infrared and Raman spectra obtained, the EHMO calculations were carried out to theoretically compare the various complex activation modes of chemosorption N 2 and to explore the possible ways of hydrogenation to ammonia. The α-Fe (111) surface Fe_7 clusters and their complex-activated N_2 were taken as computational models. Model-A is a double-ended and multi-lateral base-bridge symmetric reclining model. Models -B_1 and B_2 are single-ended or quasi-double-ended plus multi-laterals skewed respectively. Model-C is single- Side of the base line. The relative positions of the atoms in each model are shown in Figure 1. According to the experimental results,