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- Title
Fine pore engineering in a series of isoreticular metal-organic frameworks for efficient C<sub>2</sub>H<sub>2</sub>/CO<sub>2</sub> separation.
- Authors
Wang, Jun; Zhang, Yan; Su, Yun; Liu, Xing; Zhang, Peixin; Lin, Rui-Biao; Chen, Shixia; Deng, Qiang; Zeng, Zheling; Deng, Shuguang; Chen, Banglin
- Abstract
The separation of C2H2/CO2 is not only industrially important for acetylene purification but also scientifically challenging owing to their high similarities in physical properties and molecular sizes. Ultramicroporous metal-organic frameworks (MOFs) can exhibit a pore confinement effect to differentiate gas molecules of similar size. Herein, we report the fine-tuning of pore sizes in sub-nanometer scale on a series of isoreticular MOFs that can realize highly efficient C2H2/CO2 separation. The subtle structural differences lead to remarkable adsorption performances enhancement. Among four MOF analogs, by integrating appropriate pore size and specific binding sites, [Cu(dps)2(SiF6)] (SIFSIX-dps-Cu, SIFSIX = SiF62-, dps = 4.4'-dipyridylsulfide, also termed as NCU-100) exhibits the highest C2H2 uptake capacity and C2H2/CO2 selectivity. At room temperature, the pore space of SIFSIX-dps-Cu significantly inhibits CO2 molecules but takes up a large amount of C2H2 (4.57 mmol g−1), resulting in a high IAST selectivity of 1787 for C2H2/CO2 separation. The multiple host-guest interactions for C2H2 in both inter- and intralayer cavities are further revealed by dispersion-corrected density functional theory and grand canonical Monte Carlo simulations. Dynamic breakthrough experiments show a clean C2H2/CO2 separation with a high C2H2 working capacity of 2.48 mmol g−1. The separation of acetylene and carbon dioxide by porous materials requires delicate control over the pore size. Herein, the authors fine-tune the pore size at sub-nanometer scale in a series of isoreticular metal-organic frameworks to control the acetylene/carbon dioxide separation performance; subtle structural differences lead to remarkable performance enhancement.
- Subjects
METAL-organic frameworks; MONTE Carlo method; POROUS materials; MOLECULAR size; DENSITY functional theory
- Publication
Nature Communications, 2022, Vol 13, Issue 1, p1
- ISSN
2041-1723
- Publication type
Article
- DOI
10.1038/s41467-021-27929-7