Pd_(n)B(n=11-19)催化剂的结构与稳定性的理论研究

Theoretical Study on the Structure and StaBility of Pd_(n)B(n=11-19)Catalyst

为研究在工业化应用的新型、高效、环保、绿色催化剂。通过密度泛函理论对BPd_(n)团簇的几何结构进行理论研究。计算结果显示Pd_(n)B(n=11-19),当B原子掺杂在Pd_(n)团簇中,n在11-19的基态几何结构,可通过在Pd_(n)团簇的基础上添加B原子得到,并且随着团簇尺寸n从11到12的增加,下环被逐个填充在n=13处形成十二面体结构。当掺杂B原子后,团簇的稳定结构是B原子位于五元环内部,并且与五元环在一个准平面,而它的次稳定结构B原子位于五元环的外部,并且外缀在三元环上。最终从Pd_(n)B(n=11-19)的EB、Δ2E和ET分析得出BPd15,BPd18是幻数团簇。

In order to study a new high efficiency,environmental protection and green catalyst for industrial application.The geometric struc-ture of BPd_(n) clusters is studied by density functional theory.And conduct theoretical calculations on its stability.The calculation results show that Pd_(n)B(n=11-19),when the B atom is doped in the Pd_(n) cluster,the ground state geometry of n at 11-19,which can Be oBtained by adding B atom on the basis of the Pd_(n) cluster,and as the cluster size n increases from 11 to 12,the lower ring is filled one by one at n=13 to form a dodecahedron structure.When B atoms are doped,the stable structure of the cluster is that B atoms are located inside the five memBered ring and in a quasi plane with the five mem-bered ring,while its sub stable structure is that B atoms are located outside the five membered ring and attached to the three membered ring,the EB,Δ2E,and ET analysis of Pd_(n)B(n=11-19)revealed that BPd15 and BPd18 are magic number clusters.