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

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外文摘要：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-Hinshelwood-Haugen-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.

外文关键词：

acrylic acidkineticsresin catalystDFT method

作者：

Yang Fengjing、Luo Nianjun、Chen Yuxiang、Liu Chuanlei、Wang Hao、Gao Weikang、Guo Guanchu、Jiang Hao、Zhao Qiyue、Zhou Yousheng、Wang Yifan、Li Peicheng、Shen Benxian、Sun Hui

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作者单位：

State Key Laboratory of Green Chemical Engineering and Industrial Catalysis,East China University of Science and Technology,Shanghai 200237,China

School of Chemical Engineering,East China University of Science and Technology,Shanghai 200237,China

International Joint Research Center of Green Energy Chemical Engineering,East China University of Science and Technology,Shanghai 200237,China

出版年：

2024

中国炼油与石油化工(英文版)

中国石化集团石油化工科学研究院

中国炼油与石油化工(英文版)

影响因子：1.199

ISSN：1008-6234

年,卷(期)：2024.26(3)