Understanding catalytic CO2 and CO conversion into methanol using computational fluid dynamics

Abstract

The kinetics of methanol synthesis from a mixture of CO₂/CO/H₂ have been widely studied in the literature. Yet the role of direct CO hydrogenation is still unclear, in terms of predicting and developing an accurate kinetic model. To investigate, a computational fluid dynamics model has been developed, incorporating two distinct kinetic models, one which includes CO hydrogenation and one which does not. Including CO hydrogenation in the kinetic model provides a more complex interaction between the three involved reactions and can better predict potential inhibitions caused by the presence of H₂O. This, however, increases the complexity of the kinetic model. The benefit of applying a fluid dynamics model to study fixed bed reactors is demonstrated, as it offers unique insights into the spatial species concentration, temperature variations, and reaction rate magnitudes. The validated model is shown to be a powerful interrogative tool, capable of supporting system optimization across the catalyst and reactor engineering sectors.