Density-functional tight-binding molecular dynamics study on fixation reaction of CO2 to styrene oxide catalyzed by Mg-MOF-74 metal-organic framework

Chien Pin Chou, Aditya Wibawa Sakti, Yuta Tsuchiya, Yasushi Sekine, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

抄録

Carbon capture and utilization is a strategy to reduce CO2 emissions by utilizing them to synthesize fine chemicals. Mg-MOF-74 exhibits exceptional CO2 adsorption capacity and functions as a catalyst in styrene carbonate synthesis from CO2 and styrene oxide. We examined the structural properties and energetics of styrene carbonate synthesis in Mg-MOF-74 at the third-order density-functional tight-binding level. A novel reaction mechanism via the formation of a seven-membered ring intermediate was found to exhibit a lower Gibbs activation energy than the previously proposed mechanism.

本文言語English
論文番号7558430
ジャーナルChemistry Letters
53
1
DOI
出版ステータスPublished - 2024 1月

ASJC Scopus subject areas

  • 化学一般

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