Deep Eutectic Solvents with Excellent Catalytic Ability for Extractive and Oxidative Desulfurization under Room Temperature,ACS Sustainable Chemistry & Engineering

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Deep Eutectic Solvents with Excellent Catalytic Ability for Extractive and Oxidative Desulfurization under Room Temperature
ACS Sustainable Chemistry & Engineering ( IF 7.1 ) Pub Date : 2023-04-11 , DOI: 10.1021/acssuschemeng.2c07647
Shengqin Guan _{1,

2} , Zhiling Li ₃ , Baoen Xu ₄ , Juncheng Wu _{1,

2} , Jie Han _{1,

5} , Taotao Guan ₁ , Jianlong Wang ₁ , Kaixi Li _{1,

2}

Affiliation

Deep eutectic solvents (DESs) have been intensively investigated as promising green solvents for extraction combined with oxidative desulfurization (EODS) of fuel oil. However, it is still a challenge to explore the effect of hydrogen bond acceptor (HBA) and hydrogen bond donor (HBD) structure on the formation of DESs and the performance of desulfurization. In this study, exploratory density functional theory (DFT) calculation was first carried out to reveal the influence of the electron density of HBA on the preparation of DES. Then, the structures of DESs were optimized, and their interaction energy was calculated. The structure of HBA and HBD has an important effect on the formation of DES and the capacity of EODS. Under optimal conditions (30 °C, O/S = 2), the desulfurization efficiency of phenol/formic acid (Ph/FA) DES can reach as high as 99.8%. Further, the desulfurization mechanism was also investigated by experiments, characterizations, and verified DFT calculations. This study not only provides a new aspect for designing and understanding DESs but also provides a novel catalyst for efficient EODS.

中文翻译：

室温下具有优异催化萃取和氧化脱硫能力的低共熔溶剂

低共熔溶剂 (DES) 作为有前途的绿色溶剂进行了深入研究，用于提取与燃料油的氧化脱硫 (EODS) 相结合。然而，探索氢键受体（HBA）和氢键供体（HBD）结构对DESs形成和脱硫性能的影响仍然是一个挑战。在这项研究中，首先进行了探索性密度泛函理论（DFT）计算，以揭示HBA的电子密度对DES制备的影响。然后，优化了 DES 的结构，并计算了它们的相互作用能。HBA和HBD的结构对DES的形成和EODS的容量有重要影响。在最佳条件下（30 °C，O/S = 2），苯酚/甲酸（Ph/FA）DES 的脱硫效率高达 99。8%。此外，还通过实验、表征和验证的 DFT 计算研究了脱硫机制。这项研究不仅为设计和理解 DES 提供了一个新的方面，而且还为高效的 EODS 提供了一种新的催化剂。

更新日期：2023-04-11

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