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• W4376872406 abstract "Abstract Considering the significant application of acetylene (C 2 H 2 ) in the manufacturing and petrochemical industries, the selective capture of impurity carbon dioxide (CO 2 ) is a crucial task and an enduring challenge. Here, a flexible metal–organic framework (Zn‐DPNA) accompanied by a conformation change of the Me 2 NH 2 + ions in the framework is reported. The solvate‐free framework provides a stepped adsorption isotherm and large hysteresis for C 2 H 2 , but type‐I adsorption for CO 2 . Owing to their uptakes difference before gate‐opening pressure, Zn‐DPNA demonstrated favorable inverse CO 2 /C 2 H 2 separation. According to molecular simulation, the higher adsorption enthalpy of CO 2 (43.1 kJ mol −1 ) is due to strong electrostatic interactions with Me 2 NH 2 + ions, which lock the hydrogen‐bond network and narrow pores. Furthermore, the density contours and electrostatic potential verifies the middle of the cage in the large pore favors C 2 H 2 and repels CO 2 , leading to the expansion of the narrow pore and further diffusion of C 2 H 2 . These results provide a new strategy that optimizes the desired dynamic behavior for one‐step purification of C 2 H 2 ." @default.
• W4376872406 created "2023-05-18" @default.
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• W4376872406 date "2023-05-17" @default.
• W4376872406 modified "2023-10-14" @default.
• W4376872406 title "Discriminatory Gate‐Opening Effect in a Flexible Metal–Organic Framework for Inverse CO₂/C₂H₂ Separation" @default.
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• W4376872406 doi "https://doi.org/10.1002/smll.202302975" @default.
• W4376872406 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37194973" @default.
• W4376872406 hasPublicationYear "2023" @default.
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