Kinetics and DFT study of complete liquid-phase catalyst for dehydration of methanol to dimethyl ether

HU Jianshui; WANG Chengjun; LIU Lei; ZUO Zhijun; HUANG Wei; XIE Kechang

doi:10.3969/j.issn.0438-1157.2012.03.021

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Kinetics and DFT study of complete liquid-phase catalyst for dehydration of methanol to dimethyl ether

更新时间：2025-12-10

- Kinetics and DFT study of complete liquid-phase catalyst for dehydration of methanol to dimethyl ether
- CIESC Journal Issue 3, Pages: 819-825(2012)
- 作者机构：
  
  太原理工大学煤科学与技术教育部和山西省重点实验室
- 作者简介：
- 基金信息：
- DOI：10.3969/j.issn.0438-1157.2012.03.021
  CLC：
- Online First：05 March 2012，
  
  Published：05 March 2012
- 稿件说明：
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HU Jianshui, WANG Chengjun, LIU Lei, et al. Kinetics and DFT study of complete liquid-phase catalyst for dehydration of methanol to dimethyl ether[J]. CIESC Journal, 2012, (3): 819-825.
DOI：

HU Jianshui, WANG Chengjun, LIU Lei, et al. Kinetics and DFT study of complete liquid-phase catalyst for dehydration of methanol to dimethyl ether[J]. CIESC Journal, 2012, (3): 819-825. DOI： 10.3969/j.issn.0438-1157.2012.03.021.

摘要

采用完全液相法制备AlOOH催化剂并进行了浆态床反应器中甲醇脱水制备二甲醚的反应动力学和DFT的研究。在3种甲醇脱水制备二甲醚的反应机理中，以表面反应即两个同时吸附的甲醇反应生成二甲醚作为速控步骤，所建立动力学模型的计算值和实验值吻合较好。采用DFT计算了液体石蜡环境中AlOOH(100)面的脱水反应，其反应过程和活化能结果与动力学模型结果基本一致，进一步表明采用该模型可以合理描述完全液相法制备的AlOOH催化剂表面甲醇脱水反应过程。

Abstract

The kinetics and density functional theory (DFT) of dimethyl ether (DME) synthesis from methanol dehydration over AlOOH catalysts prepared by complete liquid phase method in a slurry bed reactor was investigated. The kinetic model showed that the rate-limiting step of CH3OH dehydration over AlOOH catalysts was coadsorption of two methanol molecules. The process of DME synthesis from methanol dehydration over AlOOH(100) surface in liquid paraffin was also studied with DFT，and the reaction process and activation energy of the rate-limiting step were consistent with the kinetic model，further indicating that the model could reasonably describe the process of DME synthesis from methanol dehydration over AlOOH catalysts by complete liquid phase method.

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