Calibration of the oxygen storage reactions for the modeling of an automotive three-way catalyst

Nowadays, numerical simulations play an important role during the design and optimization phase of the aftertreatment system (ATS). Simulation tools, based on both simple 1D or detailed CFD approaches, are able to describe the chemical species transport through the system and the main reactions occurring in the catalytic devices. In this context, the availability of accurate kinetic schemes is of primary importance for the reliable prediction of the ATS performance. In this work, the theme of the calibration of the reaction scheme based on the available experimental measurement is investigated, with particular interest in the modeling of the three-way catalyst. Hence, a methodology for the calibration is proposed, based on a two-step calibration procedure, which exploits two different types of the experimental data set, namely, oxygen storage capacity tests and standard homologation cycles. The adoption of these two different data sets allows us to optimize separately the kinetics of the reactions occurring at high temperatures and low temperatures, with a specific focus on the oxygen storage mechanism at the basis of the operation of a three-way catalyst. The effectiveness of the developed calibration procedure is finally demonstrated, considering two different test cases