Development of aging simulator of automotive catalysts

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The factors, "time" and "temperature" are essential to consider to study thermal durability of catalysts. However, conventional methodologies, such as Static Monte Carlo method, which cannot perform real-time scale calculations. Moreover, Molecular dynamics method can consider temperature, but time scales are too short to trace aging phenomenon since a real-time scale is needed in actual durability tests. Moreover, first-principle quantum chemical calculation method cannot be applied to the large atomic scale models, or to thermal dynamics due to its heavy computational load, and then this method compel us to conduct calculations using models composed of too few atoms, and it is far from realistic catalyst. Based on above mentioned background, in this study, we try to develop aging simulator of automotive catalysts based on Kinetic Monte Carlo method, and successfully simulated thermal durability of automotive catalysts.