2018
Dynamic methods case study using real experimental step-response data on CO hydrogenation over a Ni catalyst. The experiments were simulated using a 7-step microkinetic model. Statistically significant parameters for all forward steps were estimated. An additional interaction of H2O with the support had to be included in the model, which causes the transient kinetic model more complicated than a steady-state one. The time gained in faster experimentation is offset by a more complex modelling process. The case study showed that the steep concentration gradients that occur in the reactor together with fast reactions lead to severe difficulties for the numerical integration of the differential equations.
