CFD simulation of catalytic oxidation of ethyl acetate over Cr-HZSM-5 catalyst

This paper reports the results of a study on a three-dimensional computational fluid dynamics (CFD) simulation for a study of gas catalytic oxidation of ethyl acetate over Cr-HZSM-5 catalyst. A gaseous stream, containing N2, O2 and ethyl acetate (in which ethyl acetate concentration in mixture was 2000 ppmV) with GHSV= 32000 h-1 as the feed, was inserted into a glass reactor, charged with a required amount of Cr-HZSM-5 catalyst under atmospheric pressure. The catalytic reactions were allowed to occur at atmospheric pressure and at different temperatures. Fluent 6.2 was used for the simulation of the catalytic process. The simulation was present for the model geometry of 20 solid spheres in a tube with a tube-to-particle diameter ratio equal to 2. Results of the simulation showed a good agreement with the experimental results. It was experimentally, and by simulation, observed that the increasing of the temperature and the decreasing of the inlet mass flow rate led to the increase of ethyl acetate conversion. Velocity vector profiles of the fluid were obtained with an emphasis on the catalytic region. Temperature and pressure contours of the fluid inside the reactor were predicted by simulation. Furthermore, the surface deposition rate of oxygen (during the step of catalyst oxidation) and species concentration along the reactor were obtained. This study revealed that CFD is the best tool to study detailed homogeneous and heterogeneous reaction schemes, even for complex catalyst geometries. Copyright © 2008 The Berkeley Electronic Press. All rights reserved.