In this paper, the microkinetic parameters of water gas shift reaction catalyzed by Cu(110), Cu(111), Au(111) and Pd(111) have been calculated by means of BOC-MP empirical method, and then its surface redox mechanism has been simulated by Monte Carlo method. During the Monte Carlo simulation, the transition probability (P～i) was defined by us. The apparent activation energies (in relative values) were obtained i.e., the ratio is 1:1.34:3.2:3.6 for Cu(110), Cu(111), Au (111) and Pd(111). The simulation results suggest that Cu is more acitve than other metals and water gas shift reaction is a structure sensitive reaction.

Key words: MONTE CARLO SIMULATION, REACTION KINETICS, WATER GAS, CARBON MONOXIDE CONVERSION, SINGLE-METAL REFORMING CATALYST, COPPER, GOLD, PALLADIUM, CATALYTIC ACTIVITY, STRUCTURE