Study of the influence of impurities on reactant distribution functions in a heterogeneous catalytic reaction model

Cristóvão Dias ,  António Cadilhe 

University of Minho (UM), Campus de Gualtar, Braga 4710057, Portugal


Extensive Monte Carlo simulations have been performed on a generalized version of the Ziff, Gulari and Barshad model (1986), for CO oxidation on a Pt catalytic surface to account for surface impurities.
Specifically, we show the impact of immobile inert impurities on the kinetics of the catalysis, particularly on the positioning of the CO poisoned dynamical phase transition and also on the O2 poisoned dynamical phase transition.
We also show the influence of the concentration of impurities on the efficiency of the active catalytic state.
To this end, we tailored a series of simulations involving different impurity concentrations to characterize the reactant cluster structure in the presence of impurities by using a modified Hoshen-Kopelmann algorithm.
We find that impurities tend to prefer to lie at the periphery sites of the clusters rather than in their interior.
Finally, we want to stress the relevance of our study for people working on heterogeneous catalytic reactions and/or environmental issues.

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Presentation: Oral at E-MRS Fall Meeting 2006, Symposium B, by Cristóvão Dias
See On-line Journal of E-MRS Fall Meeting 2006

Submitted: 2006-05-15 21:35
Revised:   2009-06-07 00:44
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