PMID: 22587074May 17, 2012Paper

Effects of inert species in the gas phase in a model for the catalytic oxidation of CO

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
Gloria M Buendía, Per Arne Rikvold

Abstract

We study by kinetic Monte Carlo simulations the catalytic oxidation of carbon monoxide on a surface in the presence of contaminants in the gas phase. The process is simulated by a Ziff-Gulari-Barshad (ZGB) model that has been modified to include the effect of the contaminants and to eliminate an unphysical oxygen poisoned phase at very low CO partial pressures. The impurities can adsorb and desorb on the surface but otherwise remain inert. We find that if the impurities cannot desorb, no matter how small their proportion in the gas mixture, the reactive window and discontinuous transition to a CO poisoned phase at high CO pressures that characterize the original ZGB model disappear. The coverages become continuous, and once the surface has reached a steady state there is no production of CO(2). This is quite different from the behavior of systems in which the surface presents a fixed percentage of impurities. When the contaminants are allowed to desorb, the reactive phase appears again for CO pressures below a value that depends on the proportion of contaminants in the gas and on their desorption rate.

References

Oct 15, 1992·Physical Review. a·B J Brosilow, R M Ziff
Jun 16, 1986·Physical Review Letters·R M ZiffY Barshad
Jul 1, 1996·Physical Review Letters·J WintterlinG Ertl
Dec 2, 2000·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·G L Hoenicke, W Figueiredo
Jan 4, 2001·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·V BustosG Zgrablich
Jun 6, 2003·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Da-yin HuaYu-qiang Ma
May 21, 2005·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Erik MachadoPer Arne Rikvold

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Citations

Aug 26, 2014·The Journal of Chemical Physics·G L HoenickeW Figueiredo
Feb 14, 2015·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·C H Chan, P A Rikvold
Feb 13, 2016·Physical Review. E·Marcelo M de OliveiraSilvio C Ferreira
Jul 1, 2020·Journal of Computational Chemistry·Edda B VilelaPaulo F Gomes
Nov 14, 2014·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Michail Stamatakis
Aug 16, 2013·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·G M Buendía, P A Rikvold
Mar 4, 2014·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Paula Villa MartínMiguel A Muñoz

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