Development of Consistent Kinetic Models Derived from a Microkinetic Model of the Methanol Synthesis

In this work, a recently published microkinetic model of the methanol synthesis and the water gas shift reaction on Cu/Zn-based catalysts is used to develop three particularly interesting formal kinetic models, drastically reducing model complexity. In the first model, kinetic parameters are taken from DFT data used in the microkinetic mechanism, and only a single parameter is fitted to experiments. Still, this model adequately simulates experiments with low to moderate CO2 content in feed mixtures. A second model, which has an increased amount of estimated parameters (nine in total), performs well for the whole range of studied operating conditions. At last, a third model, which has six fitted parameters and neglects CO hydrogenation, adequately simulates conditions with CO2-containing feed. Each developed kinetic model is either equally well or better suited for the simulation of methanol synthesis than literature models with a higher amount of parameters.

Automated summary

In this study, a recently published microkinetic model was used to develop three formal kinetic models for methanol synthesis and water gas shift reaction. These models, with different numbers of parameters, perform equally well or better than literature models under various operating conditions.