Abstract The separation of C 2 H 2 /CO 2 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 C 2 H 2 /CO 2 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 (SiF 6 )] (SIFSIX-dps-Cu, SIFSIX = SiF 6 2- , dps = 4.4’-dipyridylsulfide, also termed as NCU-100) exhibits the highest C 2 H 2 uptake capacity and C 2 H 2 /CO 2 selectivity. At room temperature, the pore space of SIFSIX-dps-Cu significantly inhibits CO 2 molecules but takes up a large amount of C 2 H 2 (4.57 mmol g −1 ), resulting in a high IAST selectivity of 1787 for C 2 H 2 /CO 2 separation. The multiple host-guest interactions for C 2 H 2 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 C 2 H 2 /CO 2 separation with a high C 2 H 2 working capacity of 2.48 mmol g −1 . 

/pdf/fine-pore-engineering-in-a-series-of-isoreticular-metal-288i6sdt.pdf

Fine pore engineering in a series of isoreticular metal-organic frameworks for efficient C2H2/CO2 separation

Advances in adsorptive separation of benzene and cyclohexane by metal-organic framework adsorbents

Breaking the trade-off between selectivity and adsorption capacity for gas separation.

One-step separation of C2H4 from ternary C2H2/C2H4/C2H6 hydrocarbon mixtures is of great significance in the industry but is challenging due to the similar sizes and physical properties of C2H2, C2H4, and C2H6. Here, we report an anion-pillared hybrid ultramicroporous material, CuTiF6-TPPY, that has the ability of selective recognition of C2H4 over C2H2 and C2H6. The 4,6-connected fsc framework of CuTiF6-TPPY exhibits semi–cage-like one-dimensional channels sustained by porphyrin rings and TiF62− pillars, which demonstrates the noticeably enhanced adsorption of C2H2 and C2H6 over C2H4. Dynamic breakthrough experiments confirm the direct and facile high-purity C2H4 (>99.9%) production from a ternary gas mixture of C2H2/C2H6/C2H4 (1/9/90, v/v/v) under ambient conditions. Computational studies and in situ infrared reveal that the porphyrin moieties with large π-surfaces form multiple van der Waals interactions with C2H6; meanwhile, the polar TiF62− pillars form C–H•••F hydrogen bonding with C2H2. In contrast, the recognition sites for C2H4 in the framework are less marked.

Synergistic binding sites in a hybrid ultramicroporous material for one-step ethylene purification from ternary C2 hydrocarbon mixtures

The separation of C2H2/CO2 is not only industrially important for acetylene purification but also great scientific challenge due to their very similar molecular size and physical properties. To address this difficulty, herein, we present an ultramicroporous hydrogen-bonded organic framework (HOF-FJU-1) from tetracyano bicarbazole to separate C2H2 from CO2 by taking advantage of differences in their electrostatic potential distribution. This material possesses a suitable pore environment and electrostatic potential distribution fitting well to C2H2 , thus showing extra strong affinity to C2H2 (46.73 kJ/mol) and the highest IAST selectivity of 6675 for C2H2 /CO2 separation among the adsorbents reported. The single crystal X-ray diffraction reveals that the suitable pore environment in HOF-FJU-1 provides multiple C-H···π and hydrogen-bonded interactions N···H-C with C 2 H 2 molecules. Dynamic breakthrough experiments demonstrate its outstanding separation performance to C2H2 /CO2 mixtures.

An Ultramicroporous Hydrogen-Bonded Organic Framework Exhibiting High C2H2/CO2 Separation.

Three-dimensional metal−organic frameworks (MOFs) are cutting-edge materials in the adsorptive removal of trace gases due to the availability of abundant pores with specific chemistry. However, the development of ideal adsorbents combining high adsorption capacity with high selectivity and stability remains challenging. Here we demonstrate a strategy to design adsorbents that utilizes the tunability of interlayer and intralayer space of two-dimensional fluorinated MOFs for capturing acetylene from ethylene. Validated by X-ray diffraction and modeling, a systematic variation of linker atom oxidation state enables fine regulation of layer stacking pattern and linker conformation, which affords a strong interlayer trapping of molecules along with cooperative intralayer binding. The resultant robust materials (ZUL-100 and ZUL-200) exhibit benchmark capacity in the pressure range of 0.001–0.05 bar with high selectivity. Their efficiency in acetylene/ethylene separation is confirmed by breakthrough experiments, giving excellent ethylene productivities (121 mmol/g from 1/99 mixture, 99.9999%), even when cycled under moist conditions. Designing efficient adsorbents for trace gas removal remains a serious challenge. Here, the authors show promise in layered 2D metal−organic frameworks, often overlooked in favor of 3D frameworks, for separating trace acetylene from ethylene with enhanced performance and high stability.

/pdf/simultaneous-interlayer-and-intralayer-space-control-in-two-35zb4woiqt.pdf

Simultaneous interlayer and intralayer space control in two-dimensional metal-organic frameworks for acetylene/ethylene separation.

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Simultaneous interlayer and intralayer space control in two-dimensional metal-organic frameworks for acetylene/ethylene separation.