PMID: 11909193Mar 23, 2002Paper

Effect of the subsurface oxygen diffusion on the Ziff-Gulari-Barshad catalytic reaction model

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
B C Grandi, W Figueiredo

Abstract

We study a version of the Ziff-Gulari-Barshad model where we include the diffusion of oxygen atoms between the uppermost layer and the subsurface. When a CO molecule impinges the surface, it occupies a single site, while the O2 molecule needs two neighboring sites to be adsorbed. The oxidation of the CO molecule occurs only at the top layer, and this happens whenever a CO molecule is nearest neighbor of an O atom. Through the pair mean-field approximation we determine the phase diagram of the model for different values of the diffusion rate of oxygen atoms between the subsurface and the top layer. The diagram exhibits a continuous line that separates regions displaying O-poisoned and non-O-poisoned states. We show that above a critical value of the diffusion rate of oxygen atoms from the subsurface to the top layer, there is no more oxygen poisoning for any nonzero value of the diffusion rate from the top layer to the subsurface. This behavior is also verified in Monte Carlo simulations.

References

Nov 1, 1986·Physical Review A: General Physics·R Dickman
Jun 16, 1986·Physical Review Letters·R M ZiffY Barshad
Apr 24, 2002·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·A G DickmanR Dickman

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Citations

Aug 26, 2014·The Journal of Chemical Physics·G L HoenickeW Figueiredo
Jul 1, 2020·Journal of Computational Chemistry·Edda B VilelaPaulo F Gomes

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