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A one-dimensional (1-D) micro-kinetic reaction model with considering mass transport inside porous washcoat was developed to promote an effective development of multi-functional catalysts. The validation of this model has been done successfully through the comparison with a set of basic experiments. A numerical simulation study was conducted for the various catalyst configurations of three-way catalysts under Federal Test Procedure (FTP75) condition. It was found that a double layer type had a significant advantage in the total mass emissions, especially in NOx emissions. The reaction mechanisms in these catalysts were numerically clarified from the view point of detailed reaction dynamics. We concluded that the utilization of the numerical simulation with the detailed chemistry was effective for the optimization of catalyst design.