Homogeneous and heterogeneous ionic liquids catalyze CO2 cycloaddition reaction

IF 4 2区 化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Structure Pub Date : 2024-11-01 DOI:10.1016/j.molstruc.2024.140534
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Abstract

The synthesis of cyclic carbonates, which are essential solvents for lithium-ion batteries, through the cycloaddition of carbon dioxide (CO2) and epoxides, and further ester exchange with methanol to form linear carbonates has always been one of the effective ways for CO2 resource utilization. In this work, the kinetics and reactor technology selection of ionic liquids as catalysts for CO2 conversion were analyzed from the perspective of process systems engineering. Firstly, ethanol (EtOH) was used as the solvent, and 1‑butyl‑3-methylimidazolium bromide ([Bmim] Br) was used to catalyze the CO2 cycloaddition reaction in a batch reactor. The effect of reaction conditions on the kinetic performance of synthesizing propylene carbonate (PC) was studied. Secondly, a supported polyelectrolyte liquid membrane was designed and prepared, and a continuous ionic liquid membrane reactor was established for the continuous catalytic reaction of CO2 and epichlorohydrin (PO). The performance of the continuous catalytic reaction was studied and compared with batch reaction experiments. Based on the results of kinetic experiments, the reaction order of the reaction rate equation and the activation energy in the reaction system were determined. Finally, under the premise of achieving high PC yield goals and optimizing process conditions, a dual zone dynamic modeling was conducted on the batch reactor to guide the comprehensive evaluation of technology, economy, and environment under uncertain conditions, laying the foundation for the pilot scale clean production of high-value chemicals synthesized by chemical conversion of CO2.
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均相和异相离子液体催化二氧化碳环化反应
一直以来,通过二氧化碳(CO2)与环氧化物的环加成反应合成环状碳酸盐,再与甲醇进行酯交换生成线性碳酸盐,是锂离子电池的重要溶剂,也是二氧化碳资源利用的有效途径之一。本研究从过程系统工程的角度分析了离子液体作为二氧化碳转化催化剂的动力学和反应器技术选择。首先,以乙醇(EtOH)为溶剂,在间歇反应器中使用 1-丁基-3-甲基溴化咪唑鎓([Bmim] Br)催化 CO2 环加成反应。研究了反应条件对合成碳酸丙烯酯(PC)动力学性能的影响。其次,设计并制备了支撑型聚电解质液体膜,建立了连续离子液体膜反应器,用于 CO2 与环氧氯丙烷(PO)的连续催化反应。研究了连续催化反应的性能,并与间歇反应实验进行了比较。根据动力学实验结果,确定了反应速率方程的反应阶次和反应体系中的活化能。最后,在实现 PC 高收率目标和优化工艺条件的前提下,对间歇反应器进行了双区动态建模,指导不确定条件下的技术、经济和环境综合评价,为二氧化碳化学转化合成高值化学品的中试规模清洁生产奠定了基础。
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来源期刊
Journal of Molecular Structure
Journal of Molecular Structure 化学-物理化学
CiteScore
7.10
自引率
15.80%
发文量
2384
审稿时长
45 days
期刊介绍: The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.
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