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Updated: Sep 25, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Novel hydrophobic catalysts to promote hydration at the water-oil interface
Shuai Liu1, Dahai Sun1, Hui Tian1
1College of Chemistry and Chemical Engineering, Yantai University Yantai 264005 China tianhui@ytu.edu.cn +8618754591289.
Abstract:
The limitation of the cyclohexene hydration reaction is that it is a three-phase immiscible reaction. We have described a strategy to overcome this interfacial mass transfer limitation by grafting an organosilane surfactant ((octyl)-trimethoxysilane (OTS)) onto the HZSM-5 zeolite surface. The characterization of the OTS-HZSM-5 zeolite was performed by FTIR, CA, BET, TPD, pyridine-IR, XPS, TGA and XRD techniques. The functionalization of the HZSM-5 zeolite could increase hydrophobicity without significantly reducing the density of acid sites. As a result, the OTS-HZSM-5 zeolite had high catalytic activity (20.87% conversion) compared with HZSM-5 (4.15% conversion) at 130 °C after 4 h. The high catalytic activity makes it a promising candidate for other acid-catalyzed two-phase reactions.
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