STUDY ON THE ACTIVITY OF WATER-GAS SHIFT REACTION CATALYZED BY SEVERAL METALS USING MONTE-CARLO SIMULATION

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