文献类型：期刊文献

中文题名：Kinetics and Mechanism of Hydration of Acrylic Acid over Ion-exchanged Resin:Experimental Exploration and DFT Calculation

英文题名：Kinetics and Mechanism of Hydration of Acrylic Acid over Ion-exchanged Resin: Experimental Exploration and DFT Calculation

作者：Yang, Fengjing[1,2];Luo, Nianjun[3];Chen, Yuxiang[1,2];Liu, Chuanlei[1,2];Wang, Hao[1,2];Gao, Weikang[1,2];Guo, Guanchu[1,2];Jiang, Hao[1,2];Zhao, Qiyue[1,2];Zhou, Yousheng[1,2];Wang, Yifan[1,2];Li, Peicheng[1,2];Shen, Benxian[1];Sun, Hui[1,2,3]

机构：[1]East China Univ Sci & Technol, State Key Lab Green Chem Engn & Ind Catalysis, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Joint Res Ctr Green Energy Chem Engn, Shanghai 200237, Peoples R China

年份：2024

卷号：26

期号：3

起止页码：109

中文期刊名：China Petroleum Processing & Petrochemical Technology

外文期刊名：CHINA PETROLEUM PROCESSING & PETROCHEMICAL TECHNOLOGY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001340200800012)】；CSCD:【CSCD2023_2024】；

语种：英文

中文关键词：acrylic acid;kinetics;resin catalyst;DFT method

外文关键词：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.
Liquid-phase acrylic acid hydration over solid-phase catalysts is a key reaction for the industrial production of 3-hydroxypropionic acid. However, the relevant literature primarily focuses on the experimental aspects of catalyst screening and exploring reaction conditions, with few accurate descriptions of the reaction kinetics and determination of the reaction mechanism. Here, we combined kinetics experiments and theoretical calculations to elucidate the kinetics and mechanism of acrylic acid hydration on a resin catalyst. The pseudo-homogeneous model, and Langmuir-HinshelwoodHaugen-Watson and Elie-Riedel (ER) heterogeneous models were used to explain the experimental kinetics data. The ER model can explain the experimental data very well, suggesting strong adsorption of acrylic acid on the surface of the resin catalyst. Furthermore, density functional theory calculations show that the hydration follows a stepwise, rather than a concerted, reaction pathway. The present study provides theoretical insights into the reaction mechanism and kinetics, filling the gap in our understanding of the reaction on a fundamental level.