Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2011-12-06
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
To appear in Journal of Computational Methods in Science and Engineering
Scientific paper
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.
Buendia Gloria M.
Ojeda C.
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