Theory Research of Catalytic for Water-Gas Shift-Reaction by Copper Doping of TM Clusters (TM = Ag, Au)

Abstract

The catalytic activity of water-gas shift reaction catalyzed by Cu₁₂TM (TM = Cu, Ag, Au) cluster is analyzed by density functional methods with the PBE. The mechanism of the reaction is divided into the redox mechanism and formate mechanism. Compared with the carboxyl mechanism, it turns out that: Cu₁₂Au cluster performs the best catalytic activity in Cu₁₂TM (TM = Cu, Ag, Au) cluster whether proceeds through the three mechanisms. Interestingly, the initial catalytic rate of CO and the final CO₂ yield can be used to evaluate the catalytic activity of the mechanism. It is shown that catalyzed by Cu₁₂Au cluster, the redox mechanism is become competitive due to the lower ratio and high value of TOF. The carboxyl mechanism is another alternative pathway is found to be competitive. Our findings should be very useful for improving the catalytic properties for the industrially reaction.