Reactive Flow CFD\nSimulation for VOC Abatement: Model\nValidation Using Experimental Data for Propane Total Oxidation

A two-dimensional computational fluid dynamics (CFD)\nmodel for\nan annular fixed-bed chemical reactor, incorporating a radial bed\nporosity correlation, has been developed. The model was first validated\nagainst experimental data for the total oxidation of propane on a\nCuO-CeO<sub>2</sub>/γ-Al<sub>2</sub>O<sub>3</sub> catalyst using\nLangmuir–Hinshelwood kinetics, yielding a mean absolute relative\nerror of 13%. The model accurately reflects the effects of the increased\nspace time and oxygen inlet partial pressure on propane conversion\nacross various temperatures. Following validation, the CFD model was\nemployed to investigate propane total oxidation on a Co/ZSM-5 catalyst\nusing Mars–van Krevelen kinetics, derived from different experimental\nsetups, with the results qualitatively matching experimental trends\nunder both dry and humid conditions. Finally, the model was used to\ncompare the performance of the two catalysts under identical conditions,\nrevealing that CuO-CeO<sub>2</sub>/γ-Al<sub>2</sub>O<sub>3</sub> outperforms Co/ZSM-5, with the performance difference narrowing\nat higher temperatures.