Kinetic Modeling of Deep Oxidative Desulfurization over Functionalized UiO-66 from a Model Fuel Using Complex Reaction Theory
Bijan Barghi, Tanel Mõistlik, Deniss Panov, Anastassia Raag, Oliver Järvik, Allan Niidu
TL;DR
This paper introduces a new method using complex reaction theory to model the oxidative desulfurization process with a MOF catalyst to remove sulfur from fuels.
Contribution
The study applies complex reaction theory for the first time to oxidative desulfurization over MOFs, providing a systematic reaction route analysis.
Findings
A matrix of intermediates was developed to simplify the reaction mechanism into 11 basic steps.
Kinetic parameters were optimized using MATLAB and validated with MCMC modeling.
Experimental results matched model predictions, confirming the method's reliability.
Abstract
This study proposes a systematic and straightforward approach for determining basic reaction routes and overall reactions using the theory of complex kinetics for an oxidative desulfurization (ODS) reaction using solvothermally synthesized metalorganic framework (MOF), UiO-66-NO2 as a catalyst to remove the dibenzothiophene (DBT) from a model fuel in the temperature range of 20–100 °C. The intermediates are organized in a ″matrix of intermediates″ that simplifies the elementary reactions combination to form overall reactions. Adsorption, oxidation, and desorption were taken into consideration in 11 basic reaction steps that comprised the suggested ODS mechanism. The model’s kinetic parameters were optimized by MATLAB program and described by the reparametrized Arrhenius equation. Markov chain Monte Carlo (MCMC) modeling was used to investigate the dependability of the estimated…
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Taxonomy
TopicsCatalysis and Hydrodesulfurization Studies · Catalytic Processes in Materials Science · Catalysts for Methane Reforming