2011/12/06 by Carlos Ojeda, C. Ojeda, Ojeda, C. +3
Chemical Engineering · Materials Science · Physics and Astronomy · #Catalysis and Oxidation Reactions #Catalytic Processes in Materials Science #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Statistical Mechanics (cond-mat.stat-mech) #Theoretical and Computational Physics #cond-mat.mes-hall #cond-mat.stat-mech #physics.comp-ph
paper · pdf · doi:10.48550/arxiv.1112.1433
To appear in Journal of Computational Methods in Science and Engineering
arxiv created 2011/12/06 · openalex publication_date 2011/12/06 · arxiv updated 2011/12/08 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We study by kinetic Monte Carlo simulations the dynamic behavior of a Ziff-Gulari-Barshad (ZGB) model for the catalytic oxidation of CO on a surface. It is well known that the ZGB model presents a continuous transition between an oxygen poisoned state and a reactive state that it is not observed in nature. Based on some experimental results that indicate that the oxygen atoms move away from each other upon dissociation at the surface, we modify the standard ZGB model by changing the entrance mechanism of the oxygen molecule. We study three different ways in which the oxygen atoms can be adsorbed at the surface such that the nonphysical continuous phase transition disappears. We calculate the phase diagram for the three cases and study the effects of including a CO desorption mechanism.