Modeling and Simulation of a Packed-bed Reactor for Carrying out the Water-Gas Shift Reaction

Abstract

Abstract In this work the water-gas shift (WGS) process was addressed, with particular emphasis in the development of phenomenological models that can reproduce experimental results in a WGS reactor operating at low temperatures. It was simulated the conversion obtained in a fixed-bed reactor (PBR) packed with a Cu-based catalyst making use of a composed kinetic equation in which the Langmuir-Hinshelwood rate model was used for the lowest temperature range (up to 215 ºC), while for temperatures in the range 215 – 300 ºC a redox model was employed. Several packed-bed reactor models were then proposed, all of them without any fitting parameters. After comparing the simulations against experimental CO conversion data for different temperatures and space time values, it was concluded that the heterogeneous model comprising axial dispersion and mass transfer resistances shows the best fitting. This model revealed also good adherence to other experiments employing different feed compositions (CO and H2O contents); it predicts also the overall trend of increasing CO conversion with the total pressure. This modeling work is particularly important for small scale applications related with hydrogen production/purification for fuel cells.