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Experimental and theoretical insights into binary Zn-SBA-15/KI catalysts for the selective coupling of CO2 and epoxides into cyclic carbonates under mild conditions

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Title: Experimental and theoretical insights into binary Zn-SBA-15/KI catalysts for the selective coupling of CO2 and epoxides into cyclic carbonates under mild conditions
Authors: Liu, Mengshuai Browse this author
Gao, Kunqi Browse this author
Liang, Lin Browse this author
Sun, Jianmin Browse this author
Sheng, Li Browse this author
Arai, Masahiko Browse this author →KAKEN DB
Keywords: Carbon dioxide
Cyclic carbonate
Potassium iodide
Zn-SBA-15
DFT calculation
Issue Date: 21-Aug-2016
Publisher: Royal Society of Chemistry
Journal Title: Catalysis science and technology
Volume: 6
Issue: 16
Start Page: 6406
End Page: 6416
Publisher DOI: 10.1039/c6cy00725b
Abstract: The combination of a metal-modified SBA-15 catalyst with potassium iodide was developed as heterogeneous dual catalysts for chemical fixation of CO2 to cyclic carbonates. It was observed that the binary ZnSBA- 15/KI catalysts were the most efficient among various metal-modified SBA-15/KI catalysts and showed an excellent synergetic effect in promoting the reaction under mild conditions. Moreover, the effects of reaction parameters on cycloaddition of CO2 with propylene oxide (PO) to propylene carbonate (PC) were optimized. Under the optimal conditions determined, the Zn-SBA-15/KI catalytic system was also versatile in CO2 cycloaddition with other epoxides. Additionally, the mechanistic details for the fixation of CO2 into a cyclic carbonate catalyzed by SBA-15/KI and Zn-SBA-15/KI were also contrastively elucidated using the density functional theory (DFT) method. The DFT results suggested that the zinc-modified and unmodified catalysts showed different coupling modes of CO2, and the ring-opening reaction was the ratedetermining step in the SBA-15/KI catalyzed cycloaddition reaction, but the zinc-modified SBA-15/KI catalysts could enhance the CO2 cycloaddition, as the formation of a stable complex was beneficial to CO2 trapping. As a result, the ring-closing reaction became the rate-determining step in the Zn-SBA-15/KI catalyzed cycloaddition reaction, which was a promising result to guide the catalyst design for CO2 conversion.
Type: article (author version)
URI: http://hdl.handle.net/2115/67027
Appears in Collections:工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 荒井 正彦

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