Molecular insights into the role of O2 in reversed C2H6/C2H4 separation on metal–organic frameworks

Ruihan Wang,Qiang Gao,Yeshuang Zhong,Xin Wang,Dingguo Xu

Separation and Purification Technology（2023）

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摘要

•Multi-scale simulation applied to reversed separation & water stability of Cr-BTC.•Bottom-up strategy developed for constructing the periodic structure of Cr-BTC-O2.•DFT-derived newly force fields developed for interactions involving OMS in Cr-BTC.•The superoxo site blocking the donation and back donation between Cr and C2H4.•O2 introduction reduced the free-energy barrier for initial Cr-BTC decomposition.

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关键词

Metal–organic framework,reversed separation,water stability,density functional theory,grand canonical Monte Carlo

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