Theoretical study of the oxidative desulfurization reaction in sulfur compounds present in crude oil

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-09-26 DOI:10.1016/j.comptc.2024.114887

Luis Ignacio Perea-Ramírez , Paulino Zerón , Luis Ángel Zárate-Hernández , Guadalupe Castro , Marcelo Galván , Marco Franco-Pérez , Myrna H. Matus , Julián Cruz

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Abstract

Oxidative desulfurization (ODS) has emerged as a highly promising and effective complementary technique to hydrodesulfurization for reducing sulfur content in fossil fuels. Notably, ODS demonstrates superior efficacy in removing challenging sulfur compounds (SCs) such as 4-methyldibenzothiophene and 4,6-dimethyldibenzothiophene. Therefore, it is imperative to unveil the molecular mechanisms underlying the ODS process and comprehend the reactivity properties of the participating species, offering insights to explain the mechanisms implicated. In this study, a thorough analysis of the reaction coordinate associated with the ODS process for a specific set of SCs was undertaken. The approach involved utilizing the Density Functional Theory and comparing the results with prior experimental observations to ensure the relevance of the findings in this study. In addition, reactivity trends were rationalized by applying temperature-dependent chemical reactivity theory. In this way, these results contribute to understanding the ODS process, which is essential to an environmentally friendly fuel production.

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原油中硫化合物氧化脱硫反应的理论研究

氧化脱硫（ODS）已成为氢化脱硫的一种极有前途的有效补充技术，可降低化石燃料中的硫含量。值得注意的是，ODS 在去除 4-甲基二苯并噻吩和 4,6-二甲基二苯并噻吩等具有挑战性的硫化合物 (SC) 方面表现出卓越的功效。因此，当务之急是揭示 ODS 过程的分子机理，了解参与物种的反应特性，为解释其中的机理提供见解。在本研究中，我们对一组特定 SC 的 ODS 过程相关反应坐标进行了深入分析。分析方法包括利用密度泛函理论，并将结果与之前的实验观察结果进行比较，以确保本研究结果的相关性。此外，还通过应用与温度相关的化学反应理论，对反应趋势进行了合理化分析。通过这种方式，这些结果有助于理解 ODS 过程，这对环保型燃料生产至关重要。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.