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<p>The catalytic epoxidation of 1-hexene to produce 1,2-hexanediol is limited in industrial applications due to the difficulty of catalyst separation. To address this issue, this study presents the synthesis of a reusable, environmentally friendly catalyst for the epoxidation of 1-hexene to 1,2-hexanediol. Through a solvothermal synthesis approach, UiO-66 was employed as a support to protect phosphotungstic acid (HPW) from leaching, resulting in the direct in situ formation of a Phosphotungstic acid/UiO-66 (HPW/UiO-66) solid acid composite. The catalyst demonstrated high reusability while maintaining product yield. At 25℃ for 8&#xa0;h, the yield of 1,2-hexanediol reached 82.4%, with activation energy for 1-hexene of 34.02&#xa0;kJ/mol. No significant decrease in product yield was observed after five cycles of washing and reuse. Simulations of the reaction system were performed using the Grand Canonical Monte Carlo (GCMC) and density functional theory (DFT). The free energy and density distribution of 1-hexene indicated preferential adsorption near the metal Zr clusters of HPW and UiO-66. Radial distribution function (RDF) calculations revealed strong hydrogen bonding interactions between HPW and UiO-66, which are uniformly distributed within the pores, contributing to the catalyst’s exceptional stability. Based on experimental results and kinetic analysis, a deeper understanding of the composite material’s properties is achieved. This study aims to provide theoretical support and insights for the design of catalysts in olefin epoxidation to alcohols.</p> Graphical Abstract <p></p>

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Hydrogen-Bond Integration of Phosphotungstic Acid and UiO-66 for Enhanced Epoxidation Catalysis: Experimental Study and Reaction Mechanism Exploration

  • 期刊论文

  • 发表日期：

    2026年3月27日

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  • Zhaofei Wang,
  • Fuhua Zhang,
  • Pengpeng Wen,
  • Jingyi Lao,
  • Anyang Shi,
  • Huihui Wang,
  • Sai Geng,
  • Yuhao Nie,
  • Shiwei Liu

摘要

The catalytic epoxidation of 1-hexene to produce 1,2-hexanediol is limited in industrial applications due to the difficulty of catalyst separation. To address this issue, this study presents the synthesis of a reusable, environmentally friendly catalyst for the epoxidation of 1-hexene to 1,2-hexanediol. Through a solvothermal synthesis approach, UiO-66 was employed as a support to protect phosphotungstic acid (HPW) from leaching, resulting in the direct in situ formation of a Phosphotungstic acid/UiO-66 (HPW/UiO-66) solid acid composite. The catalyst demonstrated high reusability while maintaining product yield. At 25℃ for 8 h, the yield of 1,2-hexanediol reached 82.4%, with activation energy for 1-hexene of 34.02 kJ/mol. No significant decrease in product yield was observed after five cycles of washing and reuse. Simulations of the reaction system were performed using the Grand Canonical Monte Carlo (GCMC) and density functional theory (DFT). The free energy and density distribution of 1-hexene indicated preferential adsorption near the metal Zr clusters of HPW and UiO-66. Radial distribution function (RDF) calculations revealed strong hydrogen bonding interactions between HPW and UiO-66, which are uniformly distributed within the pores, contributing to the catalyst’s exceptional stability. Based on experimental results and kinetic analysis, a deeper understanding of the composite material’s properties is achieved. This study aims to provide theoretical support and insights for the design of catalysts in olefin epoxidation to alcohols.

Graphical Abstract