Cost-Effective, Hydrogen-Rich, and Ultramicroporous Metal-Organic Framework for Efficient Separation of SF from N.

It is essential for the industry to create an adsorbent that combines a high capacity with selectivity to achieve the effective separation of SF from gas mixtures. In this study, we prepared a cost-effective nickel-based metal-organic framework (MOF), Ni(BTC)(BPY), which features hydrogen-rich ultramicroporous channels specifically designed for separating SF/N gas mixtures. The findings from the adsorption experiments demonstrated that Ni(BTC)(BPY) achieved a remarkable SF adsorption capacity of 5.

One Scalable and Stable Metal-Organic Framework for Efficient Separation of CH/N Mixture.

Separating CH from coal bed methane is of great importance but challenging. Adsorption-based separation often suffers from low selectivity, poor stability, and difficulty to scale up. Herein, a stable and scalable metal-organic framework [MOF, CoNi(pyz-NH)] with multiple CH binding sites was reported to efficiently separate the CH/N mixture.

Bipolar Molecular Torque Wrench Modulates the Stacking of Two-Dimensional Metal-Organic Framework Nanosheets.

The precise modulation of nanosheet stacking modes introduces unforeseen properties and creates momentous applications but remains a challenge. Herein, we proposed a strategy using bipolar molecules as torque wrenches to control the stacking modes of 2-D Zr-1,3,5-(4-carboxylphenyl)-benzene metal-organic framework (2-D Zr-BTB MOF) nanosheets. The bipolar phenyl-alkanes, phenylmethane (P-C) and phenyl ethane (P-C), predominantly instigated the rotational stacking of Zr-BTB-P-C and Zr-BTB-P-C, displaying a wide angular distribution.

Greatly Intensified Guest Exchange Strategy for Highly-Efficient Activation of Metal-Organic Frameworks.

The preservation and accessibility of pores are prerequisites to the application of metal-organic frameworks (MOFs). Activation is a key step to eliciting rich features of pores, but it needs a repeated solvent-exchange process which is tedious and time/cost-consuming. Herein, a facile strategy for highly-efficient activation of MOFs utilizing rotating packed bed is proposed.

Construction of defective zirconium-based metal-organic frameworks for enhanced removal of toxic selenite: performance and mechanism studies.

The development of effective adsorbents for the adsorption and removal of toxic selenite (SeO) from wastewater is urgently required but challenging. Herein, formic acid (FA), a monocarboxylic acid, was used as a template to construct serial defective Zr-Fumarate (Fum) -FA based on a green and facile preparation method. Physicochemical characterization shows that the defect degree of Zr-Fum-FA can be flexibly controlled by regulating the amount of FA to be added.

Integrating Self-Partitioned Pore Space and Amine Functionality into an Aromatic-Rich Coordination Framework with Ph Stability for Effective Purification of C Hydrocarbons.

A great demand for high-purity C hydrocarbons calls for the development of chemically stable porous materials for the effective isolation of C hydrocarbons from CH and CO. However, such separations are challenged by their similar physiochemical parameters and have not been systematically studied to date. In this work, we reported a cadmium-based rod-packing coordination framework compound of a new 5,6,7-c topology built up from a custom-designed tricarboxylate ligand.

A Self-Evolutionary Methodology for Reverse Design of Novel MOFs.

A combination of high-throughput molecular simulation and machine learning (ML) algorithms has been widely adopted to seek promising metal-organic frameworks (MOFs) as energy gas carriers. However, the currently reported studies are mainly limited to extracting top performers from existing databases, not fully unleashing the ML capabilities for intelligently predicting novel structures with better performance. Herein, an efficient self-evolutionary methodology was proposed for searching high-performance MOFs that are unstructured in the origin database, in which a Tangent Adaptive Genetic Algorithm (TAGA) was newly put forward for structural evolution and the high-precision ML model of eXtreme Gradient Boosting (XGBoost) was employed as the fitness function.

Isomer recognition by dynamic guest-adaptive ligand rotation in a metal-organic framework with local flexibility.

Local flexibility in a metal-organic framework is intriguing for reconstructing a microenvironment to distinguish different guest molecules by emphasizing their differences. Herein, guest-adaptive flexibility is observed in a metal-organic framework for efficiently discriminating aromatic isomers. Microcrystal electron diffraction directly reveals that the anthracene rings can rotate around the single bond with the adsorption of guest molecules.

MIL-101-Cr/Fe/Fe-NH for Efficient Separation of CH and CH from Simulated Natural Gas.

Adsorptive separation based on porous solid adsorbents has emerged as an excellent effective alternative to energy-intensive conventional separation methods in a low energy cost and high working capacity manner. However, there are few stable mesoporous metal-organic frameworks (MOFs) for efficient purification of methane from other light hydrocarbons in natural gas. Herein, we report a series of stable mesoporous MOFs, MIL-101-Cr/Fe/Fe-NH, for efficient separation of CH and CH from a ternary mixture CH/CH/CH.

Highly Effective Removal of Ofloxacin from Water with Copper-Doped ZIF-8.

Residual antibiotics in wastewater have gained widespread attention because of their toxicity to humans and the environment. In this work, Cu-doped ZIF-8s (Cu-ZIF-8s) were successfully synthesized by the impregnation of Cu in ZIF-8 and applied in the removal of ofloxacin (OFX) from water. Remarkably, excellent adsorption performance was obtained in Cu-ZIF-8s, especially for Cu-ZIF-8-1, in which the adsorption capacity (599.

Enhancing CH Capture from Coalbed Methane through Tuning van der Waals Affinity within Isoreticular Al-Based Metal-Organic Frameworks.

Efficient separation of the CH/N mixture is of great significance for coalbed methane purification. It is an effective strategy to separate this mixture by tuning the van der Waals interaction due to the nonpolar properties of CH and N molecules. Herein, we prepared several isoreticular Al-based metal-organic frameworks (MOFs) with different ligand sizes and polarities because of their high structural stability and low cost/toxicity feature of Al metal.

High-Throughput Computational Exploration of MOFs with Open Cu Sites for Adsorptive Separation of Hydrogen Isotopes.

Effective separation of hydrogen isotopes still remains one of the extremely challenging tasks in industry. Compared to the present methods that are energy- and cost-intensive, quantum sieving technology based on nanostructured materials offers a more efficient alternative approach, where metal-organic frameworks (MOFs) featuring open metal sites (OMS) can serve as an ideal platform. Herein, a combination of periodic density functional theory (DFT) with dispersive correction and high-throughput molecular simulation was employed from thermodynamic viewpoints to explore the D/H separation properties of 929 experimental MOFs bearing a copper-paddlewheel unit.

Homogeneously Mixing Different Metal-Organic Framework Structures in Single Nanocrystals through Forming Solid Solutions.

Pore engineering plays a significant role in the applications of porous materials, especially in the area of separation and catalysis. Here, we demonstrated a metal-organic framework (MOF) solid solution (MOSS) strategy to homogeneously and controllably mix NU-1000 and NU-901 structures inside single MOF nanocrystals. The key for the homogeneous mixing and forming of MOSS was the bidentate modulator, which was designed to have a slightly longer distance between two carboxylate groups than the original tetratopic ligand.

pH and HS Dual-Responsive Magnetic Metal-Organic Frameworks for Controlling the Release of 5-Fluorouracil.

Along with the increasing cancer incidence, developing suitable drug delivery systems (DDSs) is becoming urgent to control drug release and further enhance therapeutic efficiency. Herein, a Fe-Zn bimetallic MOF-derived ferromagnetic nanomaterial was synthesized by a one-step method. The successful preparation of ferromagnetic Fe-ZIF-8 was verified by scanning electron microscopy, powder X-ray diffraction, Brunauer-Emmett-Teller, X-ray photoelectron spectroscopy, and physical property measurement system characterizations.

Temperature-Dependent Nitrous Oxide/Carbon Dioxide Preferential Adsorption in a Thiazolium-Functionalized NU-1000 Metal-Organic Framework.

Solvent-assisted ligand incorporation (SALI) of the ditopic linker 5-carboxy-3-(4-carboxybenzyl)thiazolium bromide [()Br] into the zirconium metal-organic framework [ZrO(OH)(HO)(TBAPy), where NU = Northwestern University and HTBAPy = 1,3,6,8-tetrakis(-benzoic-acid)pyrene], led to the SALIed material of minimal formula [ZrO(OH)(HO)(TBAPy)()]Br. has been thoroughly characterized in the solid state. As confirmed by powder X-ray diffraction, this material keeps the same three-dimensional architecture of and the dicarboxylic extra linker bridges adjacent [Zr] nodes 8 Å far apart along the crystallographic -axis.

A Series of Functionalized Zirconium Metal-Organic Cages for Efficient CO/N Separation.

Global warming associated with CO emission has led to frequent extreme weather events in recent years. Carbon capture using porous solid adsorbents is promising for addressing the greenhouse effect. Herein, we report a series of robust metal-organic cages (MOCs) featuring various functional groups, such as methyl and amine groups, for CO/N separation.

A General Strategy for Instantaneous and Continuous Synthesis of Ultrasmall Metal-Organic Framework Nanoparticles.

Ultrasmall metal-organic frameworks (MOFs) may generate unique properties to expand the scope of applications. However, the synthesis is still a great challenge. Herein, we propose a strategy to synthesize ultrasmall MOFs by high gravity technology.

Fabrication of Ultrathin Membranes Using 2D-MOF Nanosheets for Tunable Gas Separation.

Two-dimensional (2D) metal-organic frameworks (MOF) nanosheets have emerged as novel membrane materials for gas separation. However, the development of ultrathin MOF membranes with tunable separation performances is still a challenge. Herein, we developed a facile GO-assisted restacking method to fabricate defect-free membranes with monolayer Zr-BTB nanosheets.

Controlling the Stacking Modes of Metal-Organic Framework Nanosheets through Host-Guest Noncovalent Interactions.

The tuning of metal-organic framework (MOF) nanosheet stacking modes from molecular level was rarely explored although it significantly affected the properties and applications of nanosheets. Here, the different stacking modes of Zr-1, 3, 5-(4-carboxylphenyl)-benzene framework nanosheets were synthesized through the induction of different host-guest noncovalent interactions. The solvents of methyl benzene and ethyl acetate induced twisted stacking of nanosheets with the specific rotation angles of 12°, 18°, 24° and 6°, 18°, 24°, 30°, respectively, which was in agreement with theoretical calculations.

Synergistic effect of electrostatic and coordination interactions for adsorption removal of cephalexin from water using a zirconium-based metal-organic framework.

Antibiotic residues in wastewater have attracted great attention for their potential toxicity to environment. In this work, a zirconium-based metal-organic framework (PCN-777) was synthesized as adsorbent to remove cephalexin from water. Attributed to synergistic effect of the electrostatic interaction and coordination interaction between MOF framework and cephalexin, PCN-777 exhibits a high adsorption capacity of 442.

Large-Scale Structural Refinement and Screening of Zirconium Metal-Organic Frameworks for HS/CH Separation.

Zirconium-based metal-organic frameworks (Zr-MOFs) with Zr inner cores represent a subfamily of nanoporous materials with good physicochemical stabilities, showing significant prospect for practical applications in various fields. Although computational characterization can play an important role that is complementary to experimental efforts, the availability of chemically realistic Zr-MOF structures is one of the prerequisites to accurately evaluate their performance as well as provide valuable insights for guiding material design. In this work, periodic density functional theory (DFT) calculations combined with a molecular mechanics method were performed to optimize the crystalline structures of over 182 experimentally synthesized Zr-MOFs that contain no less than 10-coordinated ZrO nodes, leading to a database consisting of the structures having a diversity of topologies, pore sizes, and functionalities.

Microporous Metal-Organic Frameworks with Hydrophilic and Hydrophobic Pores for Efficient Separation of CH/N Mixture.

Highly selective removal of N from unconventional natural gas is considered as a viable way to increase the heat value of CH and reduce the greenhouse effect caused by the direct emission of CH/N mixture. In this work, a three-dimensional Cu-MOF with two different types of micropores was synthesized, exhibiting a high selectivity for CH/N (10.00-12.

Large-Scale Screening and Design of Metal-Organic Frameworks for CH /N Separation.

CH /N separation is one of the great challenges in gas separation, which is of scientific and practical importance, such as in the upgrading of unconventional natural gas. Unfortunately, the separation performance is still quite low so far mainly due to their very close physical properties. In this work, a high-throughput computational screening method was performed to develop metal-organic frameworks (MOFs) for efficient CH /N separation.