Monte Carlo simulations of oscillations, chaos and pattern formation in heterogeneous catalytic reactions |
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Authors: | Vladimir P Zhdanov |
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Institution: | a Department of Applied Physics, Chalmers University of Technology, S-412 96 Göteborg, Sweden b Boreskov Institute of Catalysis, Russian Academy of Sciences, Novosibirsk 630090, Russia |
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Abstract: | Experimental studies employing surface science methods indicate that kinetic oscillations, chaos, and pattern formation in heterogeneous catalytic reactions often result from the interplay of rapid chemical reaction steps and relatively slow complementary processes such as oxide formation or adsorbate-induced surface restructuring. In general, the latter processes should be analysed in terms of theory of phase transitions. Therefore, the conventional mean-field reaction–diffusion equations widely used to describe oscillations in homogeneous reactions are strictly speaking not applicable. Under such circumstances, application of the Monte Carlo method becomes almost inevitable. In this review, we discuss the advantages and limitations of employing this technique and show what can be achieved in this way. Attention is focused on Monte Carlo simulations of CO oxidation on (1 0 0) and (1 1 0) single-crystal Pt and polycrystal Pt, Pd and Ir surfaces and of NO reduction by CO and H2 on Pt(1 0 0). CO oxidation on supported nanometre-sized catalyst particles and NO reduction on composite catalysts are also discussed. The results show that with current computer facilities the MC technique has become an effective tool for analysing temporal oscillations and pattern formation on the nanometre scale in catalytic reactions occurring on both single crystals and supported particles. |
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Keywords: | Catalysis Models of surface chemical reactions CO oxidation NO reduction by CO and H2 Surface restructuring Oxide formation Carbon deposition Platinum Palladium Iridium Low index single-crystal surfaces Nanometre-sized supported crystallites Monte Carlo technique Mean-field equations |
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