Water gas shift reaction kinetics and reactor modeling for fuel cell grade hydrogen

The kinetics of the water gas shift reaction was studied to evaluate existing reaction mechanisms, test various rate expressions and simulate the performance in a methanol fuel processor for fuel cell applications. The reaction was carried out in a micro reactor testing unit using a commercial Sud-Chemie Cu/ZnO/Al2O3 catalyst between 120 and 250 °C with a range of feed rates and compositions. Using non-linear least squares optimization, the parameters in five rate expressions were fit to the experimental data. Based on a review of published work on the WGS reaction mechanism, our study found that a rate expression derived from a regenerative mechanism and another rate expression derived from adsorptive mechanism fit the experimental data equally well. Numerical integration of a one-dimensional PFR model was used for this parameter fitting. An empirical rate expression, rCO=kPCOPH2O(1−β) with activation energy of 47.4 kJ/mol was also obtained from the experimental data. Reactor performance was simulated to determine catalyst loadings required to achieve specific CO conversions as a function of temperature and water feed rate. These results are useful in studying the design trade offs available to reformer systems.