Theoretical Investigation for Heterojunction Effects in Polymer-stabilized Au Nanocluster Catalysis: Difference in Catalytic Activity between Au:PVP and Au:PAA

To elucidate the differences in the catalytic activities of two different polymer-stabilized Au cluster catalysts, Au:PVP and Au:PAA in the aerobic oxidation of p-hydroxybenzyl alcohol, the characteristics of these two kinds of polymer-stabilized Au nanocluster (Au NC) catalysts were investigated theoretically. The results of DFT and MD calculations showed that the coordination structures of the polymers onto the Au cluster play an important role for this difference.