Self-sustained oscillations in a heterrogeneous catalytic reaction: a monte carlo simulation

We have utilized Monte Carlo methods to study the kinetics of a generic heterogeneous catalytic reaction, A+B-->AB. This reaction includes the elementary steps of adsorption and desorption of reactants A and B, surface reaction through the Langmuir--Hinshelwood mechanism, and desorption of product AB. It is shown that this model is capable of producing self-sustained oscillations in the rate of reaction. The oscillations are dependent on the rate of desorption and exhibit a time scale much greater than those of the adsorption and surface reaction steps in the model. We analyze the dynamic quality of the oscillations and discern that they stem from chaos. To our best knowledge, this is the first study in which chaos has been observed and characterized through a Monte Carlo simulation. With the results of this work, we have been able to analyze the fundamental components responsible for producing the chaos in our simulations. We discuss the implications of our results for actual catalytic systems with oscillatory behavior.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/28245/1/0000698.pd