Affiliations: Department of Physics, Universidad Simón Bolívar, Caracas, Venezuela | [x] Centro Tecnológico, Instituto Venezolano de Investigaciones Científicas, IVIC, Caracas, Venezuela | [y] Departamento de Química, Facultad Experimental de Ciencias, La Universidad del Zulia LUZ, Maracaibo, Venezuela | [z] Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Caracas, Venezuela
Correspondence:
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Corresponding author: G.M. Buendía, Department of Physics, Universidad Simón Bolívar, Caracas 1080, Venezuela. E-mail: buendia@usb.ve.
Abstract: 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.
