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Combination of an NOx storage and reduction catalyst (NSRC, called also lean NOx trap, LNT) and a catalyst for the selective catalytic reduction of NOx by NH₃ (NH₃-SCR) offers a potential to significantly increase the efficiency of NSRC-based exhaust gas aftertreatment systems. Under most situations the SCR catalyst is able to adsorb the NH₃ peaks generated in the NSRC during the regeneration and utilize it for additional NOx reduction in the course of the consequent lean phase. This synergy becomes more important with the aged NSRC, where generally lower NOx conversions and higher NH₃ yields in wider range of operating temperatures are observed (in comparison with the fresh or de-greened NSRC). In this paper we present global kinetic models for the NSRC (Pt/Ba/Ce/gγ-Al₂O₃ catalyst type) and NH₃-SCR (Fe-ZSM5 catalyst type).

This paper focuses on some of the DPF system design issues where 3-dimensional modeling is necessary. The study is based on an existing 3-dimensional DPF model (axitrap) which is coupled to a commercial CFD code (Star-CD, CD-Adapco). The main focus is the effect of the inlet pipe geometry on soot distribution in the filter during loading and regeneration mode. The results show that due to the self-balancing effect, the resulting soot distribution in the filter under typical loading modes with low flow rates is quite uniform. With the assumption of adiabatic inlet pipe, the effect of non-symmetric inlet pipe is also negligible even during regeneration. However, under the realistic assumption of a non-adiabatic inlet pipe, the effect of inlet pipe geometry becomes very significant. Especially, for the case of a bent-shaped inlet pipe, the risk of impartial regeneration of the filter increases significantly.

A numerical model for a diesel oxidation catalyst (DOC) is presented. It is based on a spatially 1D, physical and chemically based modeling of the relevant processes within the catalytic monolith. A global reaction kinetic approach has been chosen to describe the chemical reactions. Water condensation and evaporation was also considered, in order to predict the cold start behavior. Reaction kinetic parameters have been evaluated from a series of laboratory experiments. A correlation between the kinetic parameters and the noble metal loading was developed. The model was used in combination with a SCR-Model to study the influence of changes of noble metal loading and DOC volume on the overall transient NOx performance of a DOC+DPF+SCR system.

To fulfill future emission standards for diesel engines, combined after-treatment systems consisting of different catalyst technologies and diesel particulate filters (DPF) are necessary. For designing and optimizing the resulting systems of considerable complexity, effective simulation models of different catalyst and DPF technologies have been developed and integrated into a common simulation environment called ExACT (Exhaust After-treatment Components Toolbox). This publication focuses on a model for the NOx storage and reduction catalyst as a part of that simulation environment. A heterogeneous, spatially one-dimensional (1D), physically and chemically based mathematical model of the catalytic monolith has been developed. A global reaction kinetic approach has been chosen to describe reaction conversions on the washcoat. Reaction kinetic parameters have been evaluated from a series of laboratory experiments.

A numerical model describing the ammonia based SCR process of NOX on zeolite catalysts is presented. The model is able to simulate coated and extruded monoliths. The development of the reaction kinetics is based on a study which compares the activity of zeolite and vanadium based catalysts. This study was conducted in a microreactor loaded with washcoat powder and with crushed coated monoliths. A model for the SCR reaction kinetics on zeolite catalysts is presented. After the parameterization of the reaction mechanism the reaction kinetics were coupled with models for heat and mass transport. The model is validated with laboratory data and engine test bench measurement data over washcoated monolith catalysts. A numerical simulation study is presented, aiming to reveal the differences between zeolite and vanadium based SCR catalysts.

A 1D+1D numerical model describing the ammonia based SCR process of NO and NO2 on vanadia-titania catalysts is presented. The model is able to simulate coated and extruded monoliths. Basing on a fundamental investigation of the catalytic processes a reaction mechanism for the NO/NO2 - NH3 reacting system is proposed and modeled. After the parameterization of the reaction mechanism the reaction kinetics have been coupled with models for heat and mass transport. Model validation has been performed with engine test bench experiments. Finally the model has been applied to study the influence of NO2 on SCR efficiency within ETC and ESC testcycles, Additional simulations have been conducted to identify the potential for catalyst volume reduction if NO2 is present in the inlet feed.

A two-dimensional numerical model describing the ammonia based SCR-process on vanadia-titania catalysts is presented. The model is able to simulate coated and extruded monoliths. For the determination of the intrinsic kinetics of the various NH3-NOx reactions, unsteady microreactor experiments were used. In order to account for the influence of transport effects the kinetics were coupled with a fully transient two-phase 1D+1D monolith channel model. The model has been validated extensively with laboratory data and engine test bench measurements. After validation the model has been applied to calculate catalyst NOx conversion maps, which were used to define catalyst sizes. Additional simulations were conducted studying the influence of cell density and NH3-dosage ratio.

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.

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.