Kinetics and Mechanism of Hydration of Acrylic Acid over Ion-exchanged Resin:Experimental Exploration and DFT Calculation
作者机构：State Key Laboratory of Green Chemical Engineering and Industrial CatalysisEast China University of Science and TechnologyShanghai 200237China School of Chemical EngineeringEast China University of Science and TechnologyShanghai 200237China International Joint Research Center of Green Energy Chemical EngineeringEast China University of Science and TechnologyShanghai 200237China
出 版 物：《China Petroleum Processing & Petrochemical Technology》 (中国炼油与石油化工（英文版）)
年 卷 期：2024年第26卷第3期
页 面：109-121页
核心收录：
学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学]
主 题：acrylic acid kinetics resin catalyst DFT method
摘 要：Liquid-phase acrylic acid hydration over solid-phase catalysts is a key reaction for the industrial productionof 3-hydroxypropionic acid. However, the relevant literature primarily focuses on the experimental aspects of catalystscreening and exploring reaction conditions, with few accurate descriptions of the reaction kinetics and determination ofthe reaction mechanism. Here, we combined kinetics experiments and theoretical calculations to elucidate the kinetics andmechanism of acrylic acid hydration on a resin catalyst. The pseudo-homogeneous model, and Langmuir-Hinshelwood-Haugen-Watson and Elie-Riedel (ER) heterogeneous models were used to explain the experimental kinetics data. TheER model can explain the experimental data very well, suggesting strong adsorption of acrylic acid on the surface of theresin catalyst. Furthermore, density functional theory calculations show that the hydration follows a stepwise, rather than aconcerted, reaction pathway. The present study provides theoretical insights into the reaction mechanism and kinetics, fillingthe gap in our understanding of the reaction on a fundamental level.
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