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The removal of nitrogen oxides emitted by diesel and lean burn engines is one of the most important targets in catalytic exhaust aftertreatment research. Besides the selective catalytic reduction (SCR) reaction with ammonia the most promising approach is the NOx Storage and Reduction Catalyst (NSR) which utilizes the nitrogen oxides storage on barium sites to form nitrates during the lean phase and their reduction to nitrogen in a rich atmosphere. In this paper, we present a modeling approach for the description of the transient behavior of a NSR. The model applies a two-dimensional description of the flow field in the single channels coupled with detailed models for the chemical processes. The mechanism used for modeling the oxidation and reduction of carbon monoxide, hydrocarbons, and nitrogen oxides, respectively, is based on an elementary step reaction mechanism for platinum catalysts and a shrinking core model for the storage and reduction processes on the barium particles.

The effect of increased pressure relevant to pre-turbine catalyst positioning on catalytic oxidation of methane over a commercial Pd-Pt model catalyst under lean conditions is investigated both experimentally and numerically. The possible gas phase reactions due to high temperature and pressure were tested with an inert monolith. Catalyst activity tests were conducted for both wet and dry gas mixtures and the effect of pressure was investigated at 1, 2 and 4 bar. Aside from the water in the inlet stream, the water produced by oxidation of methane in dry feed inhibited the activity of the catalyst as well. Experiments were carried out to check the effect of added water in the concentration range of water produced by methane oxidation on the catalyst activity. Based on the experimental results, a global oxidation rate equation is proposed. The reaction rate expression is first order with respect to methane and -1.15 with respect to water.

Monolithic three-way catalysts are applied to reduce the emission of combustion engines. The design of such a catalytic converter is a complex process involving the optimization of different physical and chemical parameters. Simple properties such as length, cell densities or metal coverage of the catalysts influence the catalytic performance of the converter. Numerical simulation is used as an effective tool for the investigation of the catalytic properties of a catalytic converter and for the prediction of the performance of the catalyst. To attain this goal, a two-dimensional flow field description is coupled with a detailed chemical reaction model. In this paper, results of the simulation of a monolithic single channel are shown. In a first step, the steady state flow distribution was calculated by a two dimensional simulation model. Subsequently, the reaction mechanism of the chemical species in the exhaust gas was added to the simulation process.

The emission of formaldehyde and its removal has recently been brought into the focus of exhaust gas catalysis beside reduction off pollutants like hydrocarbons, carbon monoxide and nitrogen oxides. In this study, five commercial Pt-based catalysts were tested on their ability to oxidize formaldehyde under a variety of gas mixtures representing typical conditions of lean burn gas engines. In general, most of the formaldehyde could be removed almost as efficiently as carbon monoxide and much easier than saturated hydrocarbons. The catalysts were aged in different simulated exhaust gas mixtures including varying SO2 concentrations at 500 °C for 100 h to investigate a possible loss of activity due to thermal aging and poisoning. In a sulfur-free simulated exhaust gas very high conversion with no detectable loss of activity due to the aging was observed. Also small amounts of SO2 (1.75 ppm) had only minor effects on formaldehyde conversion.

The ultimate goal in the numerical simulation of automotive catalytic converters is the prediction of exhaust gas emissions as function of time for varying inlet conditions, i.e. the simulation of a driving cycle. Such a simulation must include the calculation of the transient three-dimensional temperature-field of the monolithic solid structure of the converter, which results from a complex interaction between a variety of physical and chemical processes such as the gaseous flow field through the monolith channels, the catalytic reactions, gaseous and solid heat transport, and heat transfer to the ambience. This paper will discuss the application of the newly developed CFD-code DETCHEMMONOLITH for the numerical simulation of the transient behavior of three-way catalytic converters that have a monolithic structure.