Monte Carlo simulations of catalytic CO oxidation on fractal surfaces of dimension between two and three |
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Authors: | Hwangseo Park Hojing Kim Sangyoub Lee |
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Affiliation: | Department of Chemistry and Center for Molecular Catalysis, Seoul National University, Seoul 151-742, South Korea |
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Abstract: | We present a method for generating fractal surfaces of dimension between two and three. By using the method, five fractal surfaces with dimension 2.262, 2.402, 2.524, 2.631, and 2.771 are created. For each of these surfaces, the reaction of carbon monoxide and oxygen is simulated by using a Monte Carlo method based on the ZGB model [Phys. Rev. Lett. 24 (1986) 2553]. The results show that the catalytic CO oxidation proceeds more efficiently on a surface with higher fractal dimension. It is also found that as the fractal dimension of the surface becomes higher, the first-order kinetic phase transition point (y2) is shifted to a higher partial pressure of CO. This implies that poisoning of the catalyst surface due to CO segregation sets in at a higher CO partial pressure for surfaces with more complexity. |
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Keywords: | Catalysis Computer simulations Fractile surfaces Models of surface chemical reactions |
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