Acetylene hydrogenation on anatase TiO2(101) supported Pd-4 cluster: oxygen deficiency effect

作者：Yang, Jie; Cao, Li-Xin; Wang, Gui-Chang^*

来源：Journal of Molecular Modeling, 2012, 18(7): 3329-3339.

DOI：10.1007/s00894-011-1337-4

• Acetylene selective hydrogenation
• Anatase
• DFT plus U
• Oxygen deficiency
• Pd-4 cluster

Acetylene hydrogenation on both the perfect and oxygen defective anatase TiO2(101) surfaces supported Pd-4 cluster has been studied using density functional theory calculations with a Hubbard U correction (DFT + U). The adsorbed Pd-4 cluster on the perfect surface prefers to form a tetrahedral structure, while it likely moves to the oxygen defective site to form a distorted tetrahedral structure by removing a bridging oxygen atom. For the defective surface, it exhibits a stronger ability to capture Pd-4 cluster as charge transfer is significantly performed due to the oxygen deficiency. Moreover, it is found that the oxygen defective surface shows higher activity for acetylene hydrogenation, and the possible reason may lie in the weaker adsorption strength between the Pd cluster and the adsorbed molecules on the defective surface as compared to the case on the perfect surface.

• 出版日期2012-7
• 单位南开大学; 山西大同大学