团簇Ti_3P_2成键及催化活性

Study on the bonding and catalytic activity of Cluster Ti_3P_2

为进一步了解团簇Ti3P2的成键性质和催化活性,利用密度泛函理论在B3LYP/Lanl2dz水平下引入极化基,利用拓扑学原理对团簇进行优化,得到较稳定的7种构型进行轨道杂化的分析和研究。得到以下结论:构型1(1)是稳定构型中能量最低,其结构最稳定的;团簇Ti3P2各稳定构型中不同原子间的成键强度与效果各不相同,其中Ti-P键成键强度最大,并且对团簇Ti3P2的稳定性影响也很大;在总态密度及分波态密度图中可以发现d-p杂化和p-d-p杂化均引起Ti-P键的生成,和成键键级比例结论一致;团簇Ti3P2中各原子对HOMO和LUMO轨道的贡献存在差异,同时也为其催化反应提供了良好的条件。

To further understand the bonding properties and catalytic activity of cluster Ti3P2,using the density functional theory to introduce a polarized base at the B3LYP/Lanl2dz level,cluster optimization is carried out based on the theory of topology,seven stable configurations were obtained for orbital hybridization analysis and research.The following conclusions are obtained:the configuration 1(1)is the lowest energy in stable configuration,having the most stable structure;the bonding strength and effect of different atoms in cluster Ti3P2 stable configurations were different,the Ti-P bond has the greatest bonding strength,and has a very big influence to the stability of the clusters Ti3P2;it can be found in the total attitude and the density of the wave component both d-p hybridization and p-d-p hybridization result in the generation of the Ti-P bond,the conclusion is consistent with the proportion of bond level;the contribution of each atom in cluster Ti3P2 to HOMO and LUMO orbitals is different,it also provides good conditions for its catalytic reaction.