# Kinetic Modeling of Deep Oxidative Desulfurization over Functionalized UiO-66 from a Model Fuel Using Complex Reaction Theory

## 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.

## Key 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 parameters and model predictions. The experimental
results were satisfactorily in agreement with the model predictions,
as the complex reaction was utilized for the first time to investigate
the ODS reaction over MOFs.