DFT Calculations of the Heterojunction Effect for Precious Metal Cluster Catalysts

摘要: Recently, catalytic reactions mediated by quasi-heterogeneous catalysts, also known as polymer-stabilized nanosize metal cluster have attracted considerable attention. It is well that the heterojunction between clusters and oxide supports an important factor for activities of heterogeneous such oxide-supported Au catalysts. However, catalysts lack supports, here, we investigated effects introducing heteroatoms into monometal interaction stabilizing polymers using density functional theory. Based on calculation results, concluded charge transfer interactions in these model systems play role