Porous materials, such as metal-organic frameworks (MOFs), covalent organic frameworks (COFs), and zeolites, hold great promise for energy and environmental applications, particularly in gas storage a...

The developed target-guided strategy enables the rational design of diazo-based photoswitchable inhibitors of 15-lipoxygenase-1. Distinct molecular architectures program opposite light-dependent acti...

We present MOFSynth-ADV, an advanced iteration of the MOFSynth tool designed to evaluate the synthetic feasibility of Metal–Organic Frameworks (MOFs). By integrating the Atomic Simulation Environment (ASE) to leverage extended tight-binding (xTB) and machine learning interatomic potential (MLIP) calculations, MOFSynth-ADV achieves geometry optimization and energy evaluations with significantly higher accuracy than classical force field approaches. Crucially, this update eliminates reliance on proprietary software, delivering a fully open-source solution optimized for high-throughput screening. Performance benchmarks reveal that the xTB module reduces unconverged cases by 73% while decreasing computational time by 13%, with MLIPs (specifically MACE-OFF) yielding comparable improvements. Validated against a benchmark set of experimentally reported MOFs, MOFSynth-ADV demonstrates superior structural and energetic prediction quality, effectively capturing the subtle chemical interactions essential for accurate synthesis prediction. Fast, modular, and easily deployable, this upgraded framework establishes a robust foundation for future machine learning and quantum-classical hybrid workflows in MOF discovery.

The persistent contamination of water sources by perfluorooctanoic acid (PFOA) poses a major environmental and public health challenge. PFOA is a representative member of per- and polyfluoroalkyl substances (PFAS), a class of compounds characterized by high chemical stability, bioaccumulation potential, and toxicity. Conventional water treatment processes are not fully effective in removing PFOA, underscoring the urgent need for advanced remediation strategies. Here, we report the development of Fe-MOF-808, a novel porous material obtained by incorporating binuclear iron species into the Zr6O8 nodes of the MOF-808 framework. Comprehensive structural characterization was performed, including ex/in situ synchrotron-based techniques combined with computational modeling. The results confirm successful iron integration without compromising the structural integrity and accessibility of the porous network. Moreover, the presence of multiple, spatially accessible binding sites enables Fe-MOF-808 to capture PFAS through a combination of electrostatic, hydrophobic and coordinative interactions. This resulted in high removal efficiencies across various water matrices and for a wide range of PFAS pollutants and concentrations. Fe-MOF-808 notably achieves complete PFOA removal within minutes and demonstrates excellent recyclability over multiple adsorption cycles. The material also reaches experimental uptake and a maximum Langmuir adsorption capacity of 2081 and 3120 mg PFOA g–1, respectively, vastly outperforming the pristine MOF-808 and other state-of-the-art MOF materials. Overall, mechanistic insights gained from this study highlight the critical role of designing specific chemical environments within MOFs to maximize pollutant-sorbent interactions.

The rational design of ultraporous metal–organic frameworks (MOFs) with hierarchical pore systems is of great significance but remains highly challenging. MOFs based on the reo-e or red topologies offer such pore architectures through face-shared cuboidal, cuboctahedral, and rhombicuboctahedral cages. Although hypothesized and computationally explored over the past two decades, these solids had not been experimentally realized. Here, we report the first MOFs based on the long-awaited red-a net, denoted as M-red-MOF-1 (M = Fe, Cr). Combining the nearly square yet rectangularly connected 4-c organic linker 4,4′,″,4‴-([1,1′:4′,1″-terphenyl]-3,3′′,5,5′′-tetrayltetrakis(ethyne-2,1-diyl))tetrabenzoic acid, denoted as H4TCEPT, with FeCl3·6H2O under solvothermal conditions yielded Fe-red-MOF-1 as cubic-like single crystals. Extensive characterization using SCXRD, PXRD, SEM, TEM, gas sorption, TGA, and in-silico structure modeling, confirmed the red-a topology. Argon sorption at 87 K revealed three distinct S-type steps, consistent with the hierarchical pore network and demonstrated an ultrahigh pore volume (3.56 cm3 g–1) and BET area (5081 m2 g–1). Owing to its hierarchical porosity, Fe-red-MOF-1 exhibits excellent hydrogen storage performance with high gravimetric (13.5 wt %) and volumetric (39.5 g·L–1) working capacities under temperature and pressure swing conditions (77 K/100 bar → 160 K/5 bar), placing it among the top-performing MOFs. The isostructural Cr-red-MOF-1, obtained postsynthetically, showed a remarkable water uptake of 2.81 g g–1 at 298 K, surpassing the current top-ranking Cr-soc-MOF-1 (1.95 g g–1). Isoreticular analogues, denoted as M-red-MOF-2 (M = Fe, Cr), were also synthesized using the anthracene-based linker H4TEBDA. The present work opens new directions for designing ultraporous, hierarchical MOFs based on the red-a net.