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.

• Legal notice:
  

  Copyright (c) Pielaszek Research, all rights reserved.
  The above materials, including auxiliary resources, are subject to Publisher's copyright and the Author(s) intellectual rights. Without limiting Author(s) rights under respective Copyright Transfer Agreement, no part of the above documents may be reproduced without the express written permission of Pielaszek Research, the Publisher. Express permission from the Author(s) is required to use the above materials for academic purposes, such as lectures or scientific presentations.
  In every case, proper references including Author(s) name(s) and URL of this webpage: https://science24.com/paper/7990 must be provided.

1. Early stages of island nucleation and growth on Ag/Ag(100)
2. Single layer colloidal films on nanopatterned substrates