Exploring the Use of Microkinetic Modelling and Energetic Span Approach in the Study of Heterogenous Catalysis: “A Case Study of Alcohols Catalytic Dehydrogenation into Ketones over a Ruthenium”
Résumé
In the study, the use of the energetic span (ES) approach was investigated in relation to the existing method of using microkinetic modeling (MK) to provide insight into the advantages and limitations of the method in a study of heterogeneous catalytic processes. A process involving the transformation of alcohols into ketones in the presence of a ruthenium catalyst through the dehydrogenation process was considered for this study, where the influence of using the ES approach in predicting the reaction kinetics of a heterogeneous catalytic system both at steady and non-steady states was evaluated via the use of a semi-batch reactor (SBR) and continuous stirred-stand reactor (CSTR), respectively. A set of alcohols considered for this study constitute 1-ol-oxacyclopentanol, 2-propanol, cyclopentanol, 2-ol-oxacyclopentanol, and 2-adamantanol. Report from the study reveals a good relationship was obtained for the use of the ES approach in the energy demand, and rate analysis where the correlation coefficients confirm the prediction at steady-state (i.e., use of CSTR) shows a better relationship with the MK approach report for both the effective energetic span and TOF computed across all the reaction path for the alcohols unlike the use of SBR (i.e., unsteady state) where its shows a low correction with the MK’s TOF value. Therefore, this study unveils that kinetics prediction from the ES approach would only be efficient and more accurate for a study carried out in a steady-state condition (i.e., via the use of CSTR) and would not effectively evaluate an unsteady-state situation when investigating heterogeneous catalytic processes.
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