Microkinetic Analysis for the Water Gas Shift Reaction— Studying the Effect of K on Cu Catalyst by Monte Carlo Simulation

おn this paper, the kinetic parameters of water gas shift reaction over Cu(100) with different K coverages were calculated by means of BOCMP empirical method, and then its surface redox mechanism was simulated by Monte Carlo method. During the simulation, the reaction probability(Pi) is defined as the reaction rate fraction of an elementary reaction among the whole elementary reactions. The result shows that the reaction rate increases with the increase of K at low coverage(0.1) and then decreases with the increase of K at high coverage(0.1). This is possibly caused by the shift of ratedetermining step from H2O+→H+OH to the CO+O→CO2+ with the increase of K coverage.