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Effective separation of hexane (C6) isomers is critical for a variety of industrial applications but conventional distillation methods are energy‐intensive. Adsorptive separations based on porous coordination polymers (PCPs) offer a promising alternative due to their exceptional porosity and tunable properties. However, there is still an urgent need to develop PCPs with high stability and separation performance. This study investigates how substituting a methyl (−CH3) group with a trifluoromethyl (−CF3) group can regulate pores and hydrophobicity in PCPs. This precise adjustment aims to enhance stability and improve the kinetic separation performance of hydrophobic C6 isomers by considering the size and hydrophobicity of the trifluoromethyl group. Two isostructural PCPs with pcu topology, PCP‐CH3 and PCP‐CF3, were synthesized to vary pore diameters and hydrophobicity based on the presence of −CH3 or −CF3 groups. PCP‐CF3 showed greater stability in water compared to PCP‐CH3. While PCP‐CH3 had high adsorption capacities, it lacked selectivity, whereas PCP‐CF3 demonstrated improved selectivity, particularly in excluding dibranched isomers. Dynamic column separation experiments revealed that PCP‐CF3 could selectively adsorb linear and monobranched isomers over dibranched isomers at room temperature. These findings highlight the potential of fluorine‐modified PCPs for efficient isomer separation and underscore the importance of stability improvement strategies. [ABSTRACT FROM AUTHOR]

AbstractThe removal of carbon dioxide (CO2) from acetylene (C2H2) represents a pivotal industrial process for the production of high-purity C2H2. Nevertheless, the separation of C2H2 and CO2 is challenging due to their highly similar molecular sizes and physical properties. In this work, we report a fine regulation of a sql layered coordination polymer (termed NTU-107) into a rare fsc open framework (termed NTU-108) with naphthalenedisulphonic acid pillar for selective C2H2 capture from CO2-contained mixtures. NTU-107 was prepared by the reaction of 4-(1H-imidazol-1-yl)benzoic acid (L1) ligand and Cu2+ ion, showing a layered framework with a pore size of 4.2 Å. After inserting 1,5-naphthalenedisulphonic acid between the layers, a new pillar-layered open framework (5.8 Å) with sulphonic acid functional sites was prepared. Single-component gas adsorption experiments and breakthrough experiments demonstrated that NTU-108 with accessible sulphonic acid sites exhibits a high C2H2 absorption capacity and dynamic C2H2/CO2 separation performance at room temperature. [ABSTRACT FROM AUTHOR]

Reticular materials are one of the more promising tools that humankind has developed to address the required energy transition. Despite their great potential showcased in the last decade, their use is so far mainly confined to the laboratory bench due to drawbacks derived from their powdery morphology. Unlike zeolites and activated carbons, the challenges in shaping and densification of reticular materials hamper their full implementation in the industry. Hence, strategies for shaping and integrating these materials need to be prioritized. Most of the existing strategies rely on applying mechanical pressure and adding chemical binders, but these approaches, although useful for shaping, diminish their final adsorption capacities and do not bring their theoretical, predicted performance. On the other hand, obtaining self‐shaped, dense bodies—so‐called monoliths—arises as a very promising and scalable alternative. Sol–gel monoliths are still scarce in the scientific literature despite their outstanding performance, particularly in terms of volumetric adsorption capacity. This review intends to help expand this scope by offering a rational guide on the self‐shaping of dense monoliths for reticular materials, as well as a complete revision of the state‐of‐the‐art in the field. [ABSTRACT FROM AUTHOR]

Designing efficient proton-conductive materials is crucial in fuel cells. Yet, it remains a substantial challenge because of the issues in proton mobility, proton-carrier amount, and orientation of proton host materials. Herein, we report an in-situ protonation strategy to produce a locally flexible porous coordination polymer (PCP) to enhance the proton-carrier loading and proton conductivity. The local dipole flipping of the ligand allows effective proton exchange with low activation energy, promoting interpore proton transport through the pore apertures and pore walls. The protonation induces substantial charges to the frameworks and enhances the interaction with proton carriers, thereby increasing the loading of the proton carriers. By this design strategy, the resulting PCP exhibits enhanced phosphoric acid loading and extraordinary proton conductivities under both aqueous and anhydrous conditions compared to its isoreticular analog that features rigidity without proton-exchange capability. Our work provides a new avenue for designing proton-conductive materials that combine structural dynamics with performance merits. [ABSTRACT FROM AUTHOR]

Cost‐effective and facile synthetic routes to organic ligands, along with porous materials that exhibit exceptional gas‐storage properties, promise significant industrial applications. Here, a two‐step synthesis of novel organophosphorus ligands without metal catalysts is reported. These ligands serve as versatile linkers for the construction of metal‐organic frameworks (MOFs) incorporating various metal ions, including zinc and copper. One of the zinc‐based MOFs demonstrates remarkable gas‐storage properties, with a hydrogen (H2) capacity exceeding 2.5 wt% at 77 K and 100 kPa as well as a carbon dioxide (CO2) capacity exceeding 20 wt% at 298 K and 100 kPa. Furthermore, this zinc‐based MOF can be synthesized through a solvothermal process on the gram scale that yields high‐quality single crystals. [ABSTRACT FROM AUTHOR]

Crystalline frameworks represent a cutting‐edge frontier in material science, and recently, there has been a surge of interest in energetic crystalline frameworks. However, the well‐established porosity often leads to diminished output energy, necessitating a novel approach for performance enhancement. Thiol‐yne coupling, a versatile metal‐free click reaction, has been underutilized in crystalline frameworks. As a proof of concept, we herein demonstrate the potential of this approach by introducing the energy‐rich, size‐matched, and reductive 1,2‐dicarbadodecaborane‐1‐thiol (CB−SH) into an acetylene‐functionalized framework, Zn(AIm)2, via thiol‐yne click reaction. This innovative decoration strategy resulted in a remarkable 46.6 % increase in energy density, a six‐fold reduction in ignition delay time (4 ms) with red fuming nitric acid as the oxidizer, and impressive enhancement of stability. Density functional theory calculations were employed to elucidate the mechanism by which CB−SH promotes hypergolic ignition. The thiol‐yne click modification strategy presented here permits engineering of crystalline frameworks for the design of advanced energetic materials. [ABSTRACT FROM AUTHOR]

Two porphyrin-based polymeric frameworks, SnP-BTC and SnP-BTB, as visible light photocatalysts for wastewater remediation were prepared by the solvothermal reaction of trans-dihydroxo-[5,15,10,20-tetrakis(phenyl)porphyrinato]tin(IV) (SnP) with 1,3,5-benzenetricarboxylic acid (H3BTC) and 1,3,5-tris(4-carboxyphenyl)benzene (H3BTB), respectively. The strong bond between the carboxylic acid group of H3BTC and H3BTB with the axial hydroxyl moiety of SnP leads to the formation of highly stable polymeric architectures. Incorporating the carboxylic acid group onto the surface of SnP changes the conformational frameworks as well as produces rigid structural transformation that includes permanent porosity, good thermodynamic stability, interesting morphology, and excellent photocatalytic degradation activity against AM dye and TC antibiotic under visible light irradiation. The photocatalytic degradation activities of AM dye were found to be 95% by SnP-BTB and 87% by SnP-BTC within 80 min. Within 60 min of visible light exposure, the photocatalytic degradation activities of TC antibiotic were found to be 70% by SnP-BTB and 60% by SnP-BTC. The enhanced catalytic photodegradation performances of SnP-BTB and SnP-BTC were attributed to the synergistic effect between SnP and carboxylic acid groups. The carboxylic acid connectors strongly resist the separation of SnP from the surface of SnP-BTB and SnP-BTC during the photodegradation experiments. Therefore, the high degradation rate and low catalyst loading make SnP-BTB or SnP-BTC more efficient than other reported catalysts. Thus, the present investigations on the porphyrin-based photocatalysts hold great promise in tackling the treatment of dyeing wastewater.

The improvement of sustainable chemical processes plays a pivotal role in safe environmental and societal development, for example, by reducing the use of hazardous substances, preventing chemical waste, and improving the efficiency of chemical reactions to obtain added-value compounds. In this context, the porous coordination polymer MOF-808 (MOF, metal–organic framework) was prepared by a straightforward method in water, at room temperature, and was unequivocally characterized by powder X-ray diffraction, vibrational spectroscopy, thermogravimetric analysis, and scanning electron microscopy. MOF-808 material was applied for the first time as catalysts in ring-opening aminolysis reactions of epoxides. It demonstrated high activity and selectivity for reactions of styrene oxide and cyclohexene oxide with aniline, using a very low amount of an eco-sustainable solvent (0.5 mL of EtOH), at 70 °C. Moreover, MOF-808 demonstrated high stability in the catalytic reaction conditions applied, and a notable reuse capacity of up to 20 consecutive reaction cycles, without significant variation in its catalytic performance. In fact, this Zr-based porous coordination polymer prepared by environment-friendly conditions proved to be a novel efficient heterogeneous catalyst, promoting the ring-opening reaction of epoxides under more sustainable conditions, and using a very low amount of catalyst. [ABSTRACT FROM AUTHOR]

A series of metal–organic frameworks (MOFs) based on zinc ions and two triptycene ligands of different size have been synthesized under solvothermal conditions. Structural analyses revealed that they are isostructural 3D‐network MOFs. The high porosity and thermal stability of these MOFs can be attributed to the highly rigid triptycene‐based ligands. Their BET specific surface areas depend on the size of the triptycene ligands. In contrast to these surface‐area data, the H2 and CO2 adsorption of these MOFs is larger for MOFs with small pores. Consequently, we introduced functional groups to the bridge‐head position of the triptycene ligands and investigated their effect on the gas‐sorption properties. The results unveiled the role of the functional groups in the specific CO2 binding via an induced interaction between adsorbates and the functional groups. Excellent H2 and CO2 properties in these MOFs were achieved in the absence of open metal sites. [ABSTRACT FROM AUTHOR]

We have developed highly porous Cu‐based metal–organic frameworks (MOFs) using carbazole‐type linkers. The novel topological structure of these MOFs was revealed by single‐crystal X‐ray diffraction analysis. Molecular adsorption/desorption experiments indicated that these MOFs are flexible and change their structure upon adsorption/desorption of organic solvents and gas molecules. These MOFs exhibit unprecedented properties that allow controlling their flexibility by adding a functional group onto the central benzene ring of the organic ligand. For example, the introduction of electron‐donating substituents increases the robustness of the resulting MOFs. These MOFs also exhibit flexibility‐dependent differences in gas‐adsorption and ‐separation performance. Thus, this study represents the first example of controlling the flexibility of MOFs with the same topological structure via the substituent effect of functional groups introduced into the organic ligand. [ABSTRACT FROM AUTHOR]

The nanoconfinement of proton carrier molecules may contribute to the lowing of their proton dissociation energy. However, the free proton transportation does not occur as easily as in liquid due to the restricted molecular motion from surface attraction. To resolve the puzzle, herein, imidazole is confined in the channels of porous coordination polymers with tunable geometries, and their electric/structural relaxations are quantified. Imidazole confined in a square‐shape channels exhibits dynamics heterogeneity of core‐shell‐cylinder model. The core and shell layer possess faster and slower structural dynamics, respectively, when compared to the bulk imidazole. The dimensions and geometry of the nanochannels play an important role in both the shielding of the blocking effect from attractive surfaces and the frustration filling of the internal proton carrier molecules, ultimately contributing to the fast dynamics and enhanced proton conductivity. [ABSTRACT FROM AUTHOR]

Single crystals of two spin-crossover (SCO) cyanometallic coordination polymers based on the pyridazino[4,5-d]pyridazine ligand (pp) of the composition [Fe(pp)M(CN)4]∙G (where M = Pd, Pt; G = guest molecules) were obtained by a slow diffusion technique. A single-crystal X-ray analysis showed that both compounds adopted the structure of porous 3D frameworks, consisting of heterometallic cyano-bridged layers and interlayer pillar pp ligands, with a total solvent accessible volume of ca. 160 Å3 per iron(II) ion (about 37% of the unit cell volume). These frameworks displayed hysteretic SCO behaviour with T1/2 of 150/190 K (heating/cooling) for Pd complex and 135/170 K (heating/cooling) for Pt complex, which was confirmed by variable-temperature SCXRD experiments. This research shows the perspective of using pp ligand for building porous MOFs with spin transitions. [ABSTRACT FROM AUTHOR]

Two porphyrin-based polymeric frameworks, SnP-BTC and SnP-BTB, as visible light photocatalysts for wastewater remediation were prepared by the solvothermal reaction of trans -dihydroxo-[5,15,10,20-tetrakis(phenyl)porphyrinato]tin(IV) (SnP) with 1,3,5-benzenetricarboxylic acid (H 3 BTC) and 1,3,5-tris(4-carboxyphenyl)benzene (H 3 BTB), respectively. The strong bond between the carboxylic acid group of H 3 BTC and H 3 BTB with the axial hydroxyl moiety of SnP leads to the formation of highly stable polymeric architectures. Incorporating the carboxylic acid group onto the surface of SnP changes the conformational frameworks as well as produces rigid structural transformation that includes permanent porosity, good thermodynamic stability, interesting morphology, and excellent photocatalytic degradation activity against AM dye and TC antibiotic under visible light irradiation. The photocatalytic degradation activities of AM dye were found to be 95% by SnP-BTB and 87% by SnP-BTC within 80 min. Within 60 min of visible light exposure, the photocatalytic degradation activities of TC antibiotic were found to be 70% by SnP-BTB and 60% by SnP-BTC. The enhanced catalytic photodegradation performances of SnP-BTB and SnP-BTC were attributed to the synergistic effect between SnP and carboxylic acid groups. The carboxylic acid connectors strongly resist the separation of SnP from the surface of SnP-BTB and SnP-BTC during the photodegradation experiments. Therefore, the high degradation rate and low catalyst loading make SnP-BTB or SnP-BTC more efficient than other reported catalysts. Thus, the present investigations on the porphyrin-based photocatalysts hold great promise in tackling the treatment of dyeing wastewater.

Single‐cell multiplexing is key to exploration of the heterogeneous cell populations in biological systems. Although the state‐of‐the‐art mass cytometry (CyTOF) possesses high resolution and multiple dimensions, the lack of suitable marker materials prohibits fully exploiting the available CyTOF detection channels. Here we report a new design strategy for CyTOF markers using functionalized mesoporous porphyrinic frameworks (MPFs) as scaffolds for chelating metals that have been unachievable by conventional approaches. We developed surface modification for stably dispersing the MPF nanoparticles (<40 nm) during the metalation and antibody conjugation processes. Our markers exhibit higher sensitivity and comparable specificity compared with a polymer‐based commercial benchmark. Compatibility with commercial markers during co‐staining was also confirmed. Furthermore, our markers show promising performance for immunophenotyping and potential implementation in CyTOF systems. [ABSTRACT FROM AUTHOR]

International guidelines have progressively addressed global warming which is caused by the greenhouse effect. The greenhouse effect originates from the atmosphere's gases which trap sunlight which, as a consequence, causes an increase in global surface temperature. Carbon dioxide is one of these greenhouse gases and is mainly produced by anthropogenic emissions. The urgency of removing atmospheric carbon dioxide from the atmosphere to reduce the greenhouse effect has initiated the development of methods to covert carbon dioxide into valuable products. One approach that was developed is the photocatalytic transformation of CO2. Photocatalysis addresses environmental issues by transferring CO2 into value added chemicals by mimicking the natural photosynthesis process. During this process, the photocatalytic system is excited by light energy. CO2 is adsorbed at the catalytic metal centers where it is subsequently reduced. To overcome several obstacles for achieving an efficient photocatalytic reduction process, the use of metal-containing polymers as photocatalysts for carbon dioxide reduction is highlighted in this review. The attention of this manuscript is directed towards recent advances in material design and mechanistic details of the process using different polymeric materials and photocatalysts. [ABSTRACT FROM AUTHOR]

A thiourea hexamethylene diisocyanate covalent organic framework (TH COF) was synthesized by adjusting the surface charge and surface area. The surface charge value of TH COF, −3.8 ± 0.5 mV, can be changed to −29.1 ± 0.4 mV by treatment with NaOH (dp-TH) and 17.1 ± 1.0 mV by treatment with HCl (p-TH). Additionally, the surface area of TH COF was 39.3 m2/g, whereas the surface area of dp-TH COF and p-TH COF structures were measured as 41.4 m2/g and 42.5 m2/g, respectively. However, the COF structure had a better adsorption capability with acid and base treatments, e.g., dp-TH COF absorbed 5.5 ± 0.3 mg/g methylene blue (MB) dye, and p-TH COF absorbed 25.9 ± 1.4 mg/g methyl orange (MO) dye from 100 mL 25 ppm aqueous dye solutions, thereby increasing the MB and MO absorption amounts of the TH COF structure. Furthermore, by calculating the distribution, selectivity, and relative selectivity coefficients, the absorption capacity order was determined as dp-TH > TH > p-TH COFs for the MB dye, whereas it was p-TH > TH > dp-TH COFs for the MO dye. Finally, the reusability of dp-TH COF for MB absorption and p-TH COF for MO absorption were investigated. After five repeated uses, dp-TH COF retained 64.6 ± 3.7% of its absorption ability, whereas p-TH COF preserved 79.7 ± 3.2% of its absorption ability relative to the initial absorption amount. [ABSTRACT FROM AUTHOR]

Single crystals of two spin-crossover (SCO) cyanometallic coordination polymers based on the pyridazino[4,5-d]pyridazine ligand (pp) of the composition [Fe(pp)M(CN)4]∙G (where M = Pd, Pt; G = guest molecules) were obtained by a slow diffusion technique. A single-crystal X-ray analysis showed that both compounds adopted the structure of porous 3D frameworks, consisting of heterometallic cyano-bridged layers and interlayer pillar pp ligands, with a total solvent accessible volume of ca. 160 Å3 per iron(II) ion (about 37% of the unit cell volume). These frameworks displayed hysteretic SCO behaviour with T1/2 of 150/190 K (heating/cooling) for Pd complex and 135/170 K (heating/cooling) for Pt complex, which was confirmed by variable-temperature SCXRD experiments. This research shows the perspective of using pp ligand for building porous MOFs with spin transitions.

A thiourea hexamethylene diisocyanate covalent organic framework (TH COF) was synthesized by adjusting the surface charge and surface area. The surface charge value of TH COF, −3.8 ± 0.5 mV, can be changed to −29.1 ± 0.4 mV by treatment with NaOH (dp-TH) and 17.1 ± 1.0 mV by treatment with HCl (p-TH). Additionally, the surface area of TH COF was 39.3 m2/g, whereas the surface area of dp-TH COF and p-TH COF structures were measured as 41.4 m2/g and 42.5 m2/g, respectively. However, the COF structure had a better adsorption capability with acid and base treatments, e.g., dp-TH COF absorbed 5.5 ± 0.3 mg/g methylene blue (MB) dye, and p-TH COF absorbed 25.9 ± 1.4 mg/g methyl orange (MO) dye from 100 mL 25 ppm aqueous dye solutions, thereby increasing the MB and MO absorption amounts of the TH COF structure. Furthermore, by calculating the distribution, selectivity, and relative selectivity coefficients, the absorption capacity order was determined as dp-TH > TH > p-TH COFs for the MB dye, whereas it was p-TH > TH > dp-TH COFs for the MO dye. Finally, the reusability of dp-TH COF for MB absorption and p-TH COF for MO absorption were investigated. After five repeated uses, dp-TH COF retained 64.6 ± 3.7% of its absorption ability, whereas p-TH COF preserved 79.7 ± 3.2% of its absorption ability relative to the initial absorption amount.

This article discusses the synthesis, structure, and gas-sorption properties of zinc-based metal-organic frameworks (MOFs) using triptycene hexacarboxylate ligands. The honeycomb-shaped pores in these MOFs have the ability to store significant amounts of gas, particularly hydrogen and carbon dioxide. The research findings indicate that these MOFs exhibit efficient storage capabilities for both gases. The article provides more detailed information on this topic and is authored by Koh Sugamata, Shoko Yamada, Daichi Yanagisawa, Natsuki Amanokura, Akihiro Shirai, and Mao Minoura. [Extracted from the article]

• An efficient catalytic procedure for the synthesis of benzimidazole derivatives. • Highly active CoCuFe 2 O 4 /ZIF-8(Zn) hybrid nanocomposite as a catalyst. • Synthesis of novel benzimidazole derivatives containing quinoline scaffolds. • A clean way to separate the catalyst from the reaction flask by magnetic core. Herein, we reported an efficient catalytic system for the rapid construction of benzimidazole, benzimidazole-quinoline, benzothiazole, and benzoxazole derivatives by a reaction between arylaldehydes, and ortho-phenylenediamine (2-aminothiophenol, 2-aminophenol) under green conditions. Magnetic CoCuFe 2 O 4 /ZIF-8(Zn) was synthesized by a simple and facile procedure with the aid of cetyltrimethylammonium bromide (CTAB) to bind CoCuFe 2 O 4 and ZIF-8(Zn). Different techniques such as Fourier transmission infrared spectroscopy (FT-IR), X -ray diffraction (XRD), Field emission scanning electron microscopy (FESEM), and Transmission electron microscopy (TEM) were used to characterize the catalyst structure. This catalytic system gave us a satisfactory answer and provided the corresponding products with excellent yields. In order to implement procedures to comply with green chemistry, water was used for the synthesis of both catalyst and benzimidazole (benzimidazole-quinoline, benzothiazole, and benzoxazole) derivatives. This publication is the first easy protocol to be reported for the rapid synthesis of benzimidazole (benzimidazole-quinoline, benzothiazole, and benzoxazole) derivatives at room temperature without harsh conditions. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] • A rationally designed pore-structure control method was developed to construct three isostructural ultramicroporous PCPs for C 2 H 2 /CO 2 separation. • PCPs-mal possesses an ultra-high C 2 H 2 storage density of 655 g·L−1 under ambient conditions. • DFT reveals that multiple hydrogen bonds ensure a dense packing of C 2 H 2 within pore structure of PCPs-mal. • The low cost, good stability, and recyclability of PCPs-mal synergistically make it a potential candidate for industrial applications. Physical adsorption separation of acetylene (C 2 H 2) from carbon dioxide (CO 2) on porous coordination polymers is a promising technique. However, it is still a particular challenge to realize the practical separation application of porous coordination polymers (PCPs) adsorbents with high separation performance, moderate adsorption heat, high stability and low cost. Herein, we demonstrate the efficient adsorption and separation of C 2 H 2 /CO 2 from aspartate/malate anions columnar PCPs (namely PCPs-asp, PCPs-mal and PCPs-mal-n) exploiting the hydroxyl/amino sites within fine-tuning pore structures. Its one-dimensional (1D) chains and abundant hydroxyl/amino functional sites matched with target molecules, affording these anions columnar PCPs with not only high separation selectivity for C 2 H 2 /CO 2 , but also excellent gas capacity. Among them, PCPs-mal possesses an ultra-high C 2 H 2 storage density of 655 g·L−1 under ambient conditions, and even close to the density of solid C 2 H 2 at 189 K (729 g·L−1). PCPs-mal exhibits an IAST separation selectivity as high as 15.2 for the equimolar C 2 H 2 /CO 2 binary mixture. The breakthrough experiments demonstrate that PCPs-mal realize efficient binary C 2 H 2 /CO 2 separation with an acetylene dynamic adsorption capacity of 2.03 mmol·g−1. Theoretical calculations and GCMC simulations further provide critical insight into the separation mechanism at the molecular level. More importantly, the facile scaled synthesis, low adsorption enthalpy, and high separation performance make it cost-effective for real-world applications. [ABSTRACT FROM AUTHOR]

The phase transition from the degassed phase to the gas adsorption phase in a copper porous coordination polymer with pillared-layer structure CPL-1 was observed using time-resolved in-situ synchrotron radiation X-ray powder diffraction. The time evolution of the gas adsorption phase and the structural change of the framework were simultaneously observed. As regards CO 2 adsorption, the results suggest two-step adsorption stages in the early stage of the gas adsorption process and the energy barrier of framework deformation required to incorporate gas molecules. Further, we determined the CO 2 adsorption structure of CPL-1. Time-resolved in-situ synchrotron radiation X-ray powder diffraction was performed for porous coordination polymer CPL-1 showed clear differences in the phase transition during the gas adsorption process between CO 2 and Ar gases. Evolution of gas adsorption phase was analyzed using kinetic model such as the Avrami model. As regards CO 2 adsorption, the results suggest two-step adsorption stages in the early stage of the gas adsorption process and the energy barrier of framework deformation required to incorporate gas molecules. Further, we determined the CO 2 adsorption structure of CPL-1. [Display omitted] • Time-resolved in-situ synchrotron XRPD of gas adsorption was performed for PCPs. • Changes of phase fraction and crystal lattice were simultaneously observed by XRPD. • Evolution of gas adsorption phase was analyzed using kinetic model. • Two-step stages were suggested in the early stage of CO 2 adsorption on CPL-1. • CO 2 adsorption structure of CPL-1 was determined. [ABSTRACT FROM AUTHOR]

[Display omitted] • CuSe/CAU-10-H maintains high selectivity and stability against the harsh conditions of flue gas. • The equilibrium Hg0 adsorption capacity and initial Hg0 uptake rate of CuSe/CAU-10-H are 748.09 mg·g−1 and 63.21 μg·g−1·min−1. • DFT reveals that unsaturated selenium ligands as electron acceptors are critical affinity sites for facilitating Hg0 capture. • The facile preparation, prominent uptake capacity, and rapid capture rate of the CuSe/CAU-10-H make it cost-effective. Mercury, as a highly toxic atmospheric pollutant, poses serious hazards to global health and ecosystems. Developing low-cost sorbents with simultaneous fast capture rate and large uptake capacity to reduce elemental mercury (Hg0) emissions from industrial flue gas remains a formidable challenge. Herein, a rationally designed surfactant-assisted method was developed to construct copper selenide (CuSe) sensitized porous coordination polymers (CAU-10-H) as an efficient Hg remediator. The CuSe/CAU-10-H (0.8NC-CAU) exhibits superior near-100 % gaseous Hg0 removal efficiency over a wide temperature range (30–120 °C), implying its adaptability under different implementations. The equilibrium Hg0 adsorption capacity and initial Hg0 uptake rate of 0.8NC-CAU are 748.09 mg·g−1 and 63.21 μg·g−1·min−1, respectively, surpassing that of conventional sorbents and comparable to the benchmark materials. Furthermore, 0.8NC-CAU can adapt to harsh conditions with different flue gas impurities containing SO 2 , NO, and H 2 O to maintain high selectivity and stability, which is advantageous for real-world applications. Density functional theory (DFT) reveals that unsaturated selenium ligands as electron acceptors are critical affinity sites for facilitating Hg0 capture, resulting in stable HgSe species. More importantly, the facile preparation, prominent uptake capacity, and rapid capture rate of the 0.8NC-CAU material make it cost-effective. This work proposes a potential trap for Hg0 capture from industrial flue gas and facilitates the development of hybrid-functionalized materials for environmental remediation. [ABSTRACT FROM AUTHOR]