Hydrogen Production via Low Temperature Water Gas Shift Reaction: Kinetic Study, Mathematical Modeling, Simulation and Optimization of Catalytic Fixed Bed Reactor using gPROMS

Abstract The kinetics study, modeling, simulation and optimization of water gas shift reaction were performed in a catalytic fixed bed reactor. The renowned empirical power law rate model was used as rate equation and fitted to experimental data to estimate the kinetics parameters using gPROMS. A good fit between predicted and experimental CO conversion data was obtained. The validity of the kinetic model was then checked by simulation of plug flow reactor which shows a good agreement between experimental and predicted values of the reaction rate. Subsequently, considering axial dispersion, a homogeneous model was developed for simulation of the water-gas shift reactor. The simulation results were also validated by checking the pressure drop of the reactor as well as the mass concentration at equilibrium. Finally, a multi-objective optimization was conducted for water-gas shift reaction in order to maximize hydrogen formation and carbon monoxide conversion, whereas the reactor volume to be minimized. Implementation of optimal controls leads to increase in hydrogen formation at reactor outlet up to 25.55 %.