Adsorbent Material Research Articles

Trimethoprim Removal from Aqueous Solutions via Volcanic Ash-Soil Adsorption: Process Modeling and Optimization

Antibiotic contamination of water sources is a significant environmental and public health concern. This contamination is classified among the most dangerous types of pollution currently because of their harmful effects. Therefore, it is essential to identify effective and environmentally friendly ways to deal with those dangerous compounds. Within this context, this work looked into whether soils made from volcanic ash could be used as cost-effective adsorbents to remove the antibiotic trimethoprim (TRM) from aqueous solutions. To examine the impacts of the main operating parameters on TRM removal, which are the initial antibiotic concentration (C), contact time (t), stirring speed (S), and solid-to-liquid ratio (R), a Central Composite Design (CCD) based on the Response Surface Methodology (RSM) was employed. Full quadratic polynomial models were used to correlate the experimental data, allowing for the estimation of each factor’s influence. With a predicted removal efficiency of 77.59%, the removal process optimization yielded the following set of optimal conditions: C = 4.5 mg/L, t = 45.5 min, S = 747 rpm, and R = 0.04 g/mL. Experiments conducted under predicted ideal conditions supported both the result and the previously developed model’s capacity for prediction. Additionally, the adsorption mechanism was also proposed based on the characterization of the adsorbent before and after the treatment. The study’s findings provide the possibility of using soils formed from volcanic ash as a cost-effective adsorbent material for the removal of TRM and likely other similar pollutants from contaminated waters.

Novel dye adsorbent materials based on ionic liquid-derived natural wool/silica composites: preparation, characterization, and adsorption capacity

Novel dye adsorbent materials based on ionic liquid-derived natural wool/silica composites: preparation, characterization, and adsorption capacity

One-dimensional magnetic chains for methylene blue removal.

Adsorption is a promising method for the treatment of wastewater from the dyestuff industry due to its simplicity, high efficiency, low energy consumption and no secondary pollution. The capacity to separate adsorbents in a timely and efficient manner is a crucial factor in industrial applications. One-dimensional magnetic chains modified with polydopamine and in situ generated Ag nanoparticles (MC@PDA-Ag) were fabricated as highly regenerable adsorbents for methylene blue (MB). The magnetic chains were characterized by scanning electron microscopy, thermogravimetric analysis, Fourier transform infrared spectroscopy, nitrogen adsorption/desorption, X-ray photoelectron spectrometry, X-ray diffraction and magnetometry. The adsorption and catalytic degradation of MB by the materials were investigated. The regeneration capacity of MC@PDA-Ag was also evaluated. The specific saturation magnetization of MC@PDA-Ag is 38.2 emu g-1. The adsorption capacity of MC@PDA-Ag remained 76% of the initial value after 12 cycles of adsorption and elution. The novel adsorbents, which integrate adsorption and catalytic degradation, are anticipated to facilitate the development of magnetic adsorption materials for the remediation of dye pollution.

Synthesis of eco-friendly polyaniline-zeolite nanocomposite for pollutant remediation: Empowered by robust machine learning algorithm

The present research assesses the synthesis of an eco-friendly polyaniline and zeolite 4A (4 Armstrong) nanocomposite for enhanced adsorption of dye and heavy metal. Zeolite has been synthesized utilizing natural Kutch-sourced Kaolin clay. The materials synthesized were characterized via various instrumental techniques which confirms the formation of the desired materials. The composite exhibits superior performance in removing hazardous pollutants, demonstrating the removal of 98.5 % chromium in 12 min and 99.8% Congo red in 50 min, individually. Furthermore, for simultaneous removal, the composite continued displaying remarkable performance having a removal rate of 99% and 98.5 % for Congo red and chromium, respectively within 50 min, only. The nanocomposite follows the Freundlich isotherm model for chromium removal indicating physisorption and the Langmuir isotherm model for Congo removal signifying chemisorption. Artificial intelligence and machine learning (ML) techniques have been employed on the data set for the simulation of the adsorption percentage of the synthesized adsorbent. Various uncharted data visualizing techniques, including scatter plots, correlation coefficients, and mutual information were applied to explain the correlation between experimental variables. Conventional regression techniques showed poor performance with a high mean squared error (MSE) of 23 and an R2 value of 0.89. However, Bayesian optimization assisted ML model significantly improved the results. The Gaussian process with a polynomial function was the best performer, achieving an R2 value of 0.99 and mean squared error of 0.008. This research highlights the novel synthesis and effectiveness of the adsorbent materials, demonstrating the potential of machine learning in environmental remediation.

Supported ionic liquids to purify microbial L-Asparaginase

L-Asparaginase (ASNase) is a versatile enzyme that converts L-asparagine into ammonia and aspartic acid. This enzyme has applications in the food industry and health sector. However, high purity ASNase is required, resulting in high production costs. Therefore, in this work, two supported ionic liquids (SILs), specifically silica modified with dimethylbutylpropylammonium chloride ([Si][N3114]Cl) or triethylpropylammonium chloride ([Si][N3222]Cl), were investigated as alternative adsorption materials to purify ASNase. Different conditions were evaluated to improve enzyme purity, including total protein content in the cell extract, contact time, and SIL/cell extract ratio (w/v). Under optimal conditions using [Si][N3114]Cl, a maximum ASNase purification of 6.1-fold is achieved in a single step, resulting from the preferential attachment of other proteins on [Si][N3114]Cl SIL. According to the results, hydrophobic interactions rule the selective adsorption of protein impurities from the cell extract by the SIL, thereby increasing the ASNase purification levels. This approach offers a significant advantage, not requiring the desorption and elution of the target enzyme, while envisioning the application of SILs in a flow-through elution approach. The protonation state of protein surface was calculated by computational analysis, revealing that positively charged amino acids such as arginine and lysine block the effective binding of the enzyme to the SILs. Overall, if properly designed, SILs are promising alternative supports for the downstream processing of ASNase from cell extracts.

Elaboration of a new Activated Carbon derived from the Crown of Oak (ACOW) to removal the toxic Iodine: Kinetic, Isotherms modelling and Thermodynamics Study

ABSTRACT The current study aims to develop a new adsorbent material using oak crown and explore its effectiveness in removing I2 ions through a series of batch experiments. ACOW was characterised by zero charge (pHpzc) and FTIR spectroscopy. The impact of the initial I2 concentration (20-100 mg/L), temperature (25-55 °C), pH (2-14), adsorbent dosage (2-10 g/L), Stirring speed (100-900 rpm), particle size (100-2000μm) and contact time (0-30 min) on I2 adsorption was examined. The adsorption kinetic obeys the pseudo-second order model with a determination coefficient (R2) equal to 0.999. Adsorption follows the Langmuir equation well, with the best fit to the experimental data at equilibrium. A qmax value (= 103.606 mg/g) at 25°C and 120.773 mg/g at 55°C were eliminated under the optimised conditions, indicating homogeneous adsorption on the surface of the adsorbent. The thermodynamic parameters gave a negative free energy ΔGo (-3.445 to -5.629 kJ/mol), a positive enthalpy ΔHo (18.406 kJ/mol) and an activation energy Ea (= 22.599 kJ/mol), thus confirming the spontaneous and endothermic nature of adsorption of iodine on ACOW. The positive entropy ΔSo (0.0733 kJ/mol K) show increased randomness of the solid-liquid interface during the adsorption.

Scenedesmus sp. as a phycoremediation agent for heavy metal removal from landfill leachate in a comparative study: batch, continuous, and membrane bioreactor (MBR).

Improper disposal of municipal solid waste led to the release of heavy metals into the environment through leachate accumulation, causing a range of health and environmental problems. Phycoremediation, using microalgae to remove heavy metals from contaminated water, was investigated as a promising alternative to traditional remediation methods. This study explored the potential of Scenedesmus sp. as a phycoremediation agent for heavy metal removal from landfill leachate. The study was conducted in batch, continuous, and membrane bioreactor (MBR). In the batch system, Scenedesmus sp. was added to the leachate and incubated for 15days before the biomass was separated from the suspension. In the continuous system, Scenedesmus sp. was cultured in a flow-through system, and the leachate was continuously fed into the system with flow rates measured at 120, 150, and 180mL/h for 27days. The MBR system was similar to the continuous system, but it incorporated a membrane filtration step to remove suspended solids from the treated water. The peristaltic pump was calibrated to operate at five different flow rates: 0.24 L/h, 0.30 L/h, 0.36 L/h, 0.42 L/h, and 0.48 L/h for the MBR system and ran for 24h. The results showed that Scenedesmus sp. was effective in removing heavy metals such as lead (Pb), cobalt (Co), chromium (Cr), nickel (Ni), and zinc (Zn) from landfill leachate in all three systems. The highest removal efficiency was observed for Ni, with a removal of 0.083mg/L in the MBR and 0.068mg/L in batch mode. The lowest removal efficiency was observed for Zn, with a removal of 0.032mg/L in the MBR, 0.027mg/L in continuous mode, and 0.022mg/L in batch mode. The findings depicted that the adsorption capacity varied among the studied metal ions, with the highest capacity observed for Ni (II) and the lowest for Zn (II), reflecting differences in metal speciation, surface charge interactions, and affinity for the adsorbent material. These factors influenced the adsorption process and resulted in varying adsorption capacities for different metal ions. The study also evaluated the biomass growth of Scenedesmus sp. and found that it was significantly influenced by the initial metal concentration in the leachate. The results of this study suggest that Scenedesmus sp. can be used as an effective phycoremediation agent for removing heavy metals from landfill leachate.

Non-steroidal anti-inflammatory drugs adsorption from aqueous solution by MOFs MIL-100(Fe), ZIF-8 and UiO-66: Synthesis, characterization, and comparative study

Pharmaceutical products such as ibuprofen and naproxen pose a potencial risk to the environment and to the human health. In this context, it is necessary seek and implement new effective and low-cost technologies for water treatment such as adsorption. Metal-organic frameworks (MOFs) emerge as promising adsorbent materials due to their structural diversity and stability. The obtained MOFs were characterized by SEM/EDX, XRD, FTIR, N2 at 77 K, DLS, and PZC. According to the textural parameters, the obtained MOFs have the next surface areas: MIL-100 (Fe) 1359 m2, ZIF-8 357 m2 and UiO-66 1654 m2. Having this differences in surface areas, alongside the different PZC of each materials, affect the adsorption capacity. According to the experimental data UiO-66 and MIL-100(Fe) had the highest ibuprofen adsorption capacity (152.3 mg g-1) and naproxen adsorption capacity (278.3 mg g-1), respectively. On the other hand, ZIF-8 has the lowest adsorption capacity of ibuprofen and naproxen (85.4 and 78.9 mg g-1 respectively). It was found that the best-fitting model according to its R2 for all materials with both adsorbates was the Sips model. Moreover, all materials with all adsorbates, except for UiO-66 with naproxen, reached equilibrium within the first 120 min and fitted the pseudo-second order model. According to thermodynamic parameters and analysis of fitted kinetic models, it was determined that during adsorption, a combination of physical and chemical phenomena occurs, from which the following interactions are proposed as the main adsorption mechanisms: hydrogen bonding, π -π interactions, anion-π interactions, and Lewis’ acid/base interactions.

Solid residues after gasification of agricultural residues as scalable and economical CO2 adsorption materials

Economical CO2 adsorbents are gaining significant attention as viable solutions to combat climate change. This research assessed the CO2 adsorption potential of solid residues following the gasification of bagasse (SR-Bagasse), bamboo (SR-Bamboo), and rice husk (SR-Rice husk) in various systems in Vietnam and Cambodia. Among these residues, SR-Bagasse showed the highest CO2 adsorption capacity, followed by SR-Bamboo, while SR-Rice husk exhibited moderate performance. The CO2 adsorption capacity at 25 °C with 100 % CO2 flow varied from 6 % to 9.5 % of the adsorbent's weight. Under flue gas conditions (15 % CO2 and 85 % N2), the adsorption capacity ranged from 2 % to 5 %. Additionally, these chars demonstrated significant recyclability with 90 % of initial adsorption capacity retained after 30 cycles, making them comparable to several advanced CO2 adsorbents studied previously. The highest performance of SR-Bagasse could be attributed to its substantial microporous and ultra-microporous volumes, with micropores serving as both CO2 adsorption sites and conduits to ultra-micropores. This study's findings emphasize the potential for integrating energy production with the development of economical and scalable CO2 adsorbents for industrial use.

Asymmetrical TiSSe Monolayers as Catalytic Materials for Lithium-Sulfur Batteries: A DFT Study

Asymmetrical Janus TiSSe monolayers as cathode materials for lithium-sulfur batteries were studied by first-principles calculations, encompassing adsorption, catalytic, and conductive properties. The polarization effect, arising from the asymmetric arrangement of constituent elements, results in variability in adsorption energy and bonding processes across S/Se surfaces. The moderate adsorption energy of Lithium Polysulfides (LiPSs) on the TiSSe monolayer effectively mitigates the shuttle effect. The bond formation process investigated by charge transfer, physical/chemical adsorption, and projected crystal orbital Hamiltonian population (pCOHP), revealed its emergence in the early lithiation stage. The Gibbs free energies for the reduction reaction of sulfur on the S/Se surface demonstrate a significant enhancement in the transformation kinetics. The low decomposition and diffusion energy barriers for lithium atoms on the S/Se surface of the TiSSe monolayer indicate its catalytic potential in facilitating sulfur redox transformation. The TiSSe monolayer exhibits metallic properties before and after polysulfide absorption, thereby enhancing electron transport capacity in Li-S batteries. Therefore, the Janus TiSSe monolayer presents a new perspective for the selection of battery adsorption materials in lithium-sulfur batteries.

Starch-based self-assembled three-dimensional network nanostructure materials for sustainable cascade adsorption

Toward the development of a sustainable utilization strategy for adsorption materials, a starch-based adsorbent starch–chitosan–tannic acid (St–CTS–TA) with a three-dimensional (3D) structure was fabricated in water via electrostatic and hydrogen bonding reactions between St, CTS, and TA without using toxic reducing agents or special instruments. St-CTS-TA demonstrated a high specific surface area of 37 m2/g as well as a mesoporous/macroporous distribution ranging from 30 to 80 nm, which enhanced the mass transfer of adsorbate and the exposure of catechol groups in TA. The Langmuir isotherm adsorption model revealed that the highest adsorption capacities of St–CTS–TA for Fe3+ and Co2+ were 1678.2 and 944.8 mg/g, respectively. Surprisingly, the specific surface area of St–CTS–TA increased from 37 to 87 and 42 m2/g after Fe3+ and Co2+ adsorption, respectively, and the resulting St–CTS–TA–Fe and St–CTS–TA–Co could continuously adsorb basic fuchsin (BF) and rhodamine B (RhB). The adsorption capacities of St-CTS-TA-Fe and St-CTS-TA-Co for BF/RhB were found to be 1854.79/401.19 mg/g and 2229.77/537.49 mg/g, respectively, based on the Langmuir isotherm adsorption model.

Agricultural low-cost waste adsorption of methylene blue and modelling linear isotherm method versus nonlinear prediction

AbstractThis study shows that geographically marked wheat hull, named Siyez, rice hull Sarı Kılçık, and Taşköprü Garlic stalk were used as agricultural waste to potential adsorbent materials for removing methylene blue from aqueous solution. Experimental data were evaluated in both equilibrium batch process and kinetic studies. In addition, the factors that affect the adsorption capacities, such as pH solutions, methylene blue concentration, contact time, and temperatures, were also investigated. Obtained data were subject to two constant adsorption models of Langmuir, Freundlich, Temkin, and Dubinin−Radushkevich. The kinetic models (pseudo-first-order, pseudo-second-order, intra-particle diffusion and film diffusion) and thermodynamic parameters were evaluated. The adsorption isotherms, characterized by an excellent fit with the Langmuir model (R2 = 0.99) across all adsorbents, underscore the prevalence of monolayer adsorption of methylene blue, in contrast to the Freundlich equation. Adsorption kinetics of the methylene blue onto the adsorbents followed pseudo-second-order kinetic model. According to high regression coefficient (R2) and minimal values of nonlinear error functions like RMSE; the maximum monolayer adsorption capacities of wheat hull, rice hull and garlic stalk were found to be 62.50 (mg/g), 54.94 (mg/g), and 370.37 (mg/g), respectively. The results indicated that these proposed adsorbents could be low-cost and effective adsorbents for water purification and have adsorption capacity as much as comparable with the literature. In batch equilibrium studies, the adsorption of methylene blue dye onto the wheat hull, rice hull, and garlic stalk exhibited a significant correlation with temperature, contact time, and initial concentration of methylene blue dye and Adaptive Neuro-Fuzzy Inference System algorithm for forecasting overall the system parameter well fitted with these findings with the accuracy of outputs (R2 about 0.99 for each). Consequently, the thermodynamic analysis revealed that the adsorption process takes place in bulk diffusion by liquid phase mass transfer and occurred spontaneously with endothermically except garlic stalk. Adsorption thermodynamic studies show that the adsorption of methylene blue onto the garlic stalk was spontaneous and exothermic. Graphical Abstract

Removal of Hg(II) with MgAl-layered double hydroxide functionalized by schiff base ligands: Application and condition optimization

To effectively remove heavy metal Hg(II) from water bodies, a novel adsorbent of MgAl-layered double hydroxide (LDH) was designed and functionalized with Schiff base. The characterization results of the adsorbent (MgAl-LDH@SiO2-AG) show that the Schiff base polymer was successfully coated onto the outside surface of MgAl-LDH with hexagonal structure. The theoretical maximum adsorption capacity to Hg(II) is 228.46 mg/g at pH 7 and 298 K. The different pH solutions were investigated from pH 2 to 8, and the optimal capacity of MgAl-LDH@SiO2-AG toward Hg(II) achieves 268.7 mg/g at pH = 7.2, T = 36.8 °C, C0 = 32.1 mg/L and dosage = 0.083 g/L. In reality, the adsorbent not only exhibits efficient removal of Hg(II) in various water bodies, including lake water, river water, effluent from sewage treatment plant, but also has an excellent selectivity in electroplating wastewater containing different heavy metal ions. Low contents of TN and TP in real wastewater have less effect on the removal of Hg(II). Moreover, the prepared adsorbent had a good reusability and stability. The reaction mechanism mainly involves chelation with nitrogen/oxygen-containing groups and the predominant participation of nitrogen atoms in the Schiff base functional group. The removal of Hg(II) relies on the pseudo-second-order kinetics and Langmuir model, and is an endothermic and spontaneous chemical reaction. The present work offers a practical method for preparing highly effective adsorptive materials with the LDH composites and for the treatment of heavy metal Hg(II) from water bodies.

Magnetic, self-heating and superhydrophobic sponge decorated with BN and CoFe2O4 for high-efficient cleanup of crude oil spills using facile co-precipitation strategy

Accidents involving petrochemical spills have repeatedly threatened the security of the eco-environment. The leaked crude oil exhibits poor fluidity, low adsorption efficiency, and urgent issues such as potential fire risks that require immediate attention. Herein, a multifunctional superhydrophobic sponge Si@CFO@BN@PU was prepared by a simple co-precipitation strategy based on BN and CoFe2O4. The results demonstrate that Si@CFO@BN@PU exhibits excellent superhydrophobic properties, with a water contact angle of 162° and a slide angle of less than 10°, and oil adsorption capacity ranging from 32.3 to 68.4 g/g. Furthermore, the modified sponge also possesses certain magnetic properties, allowing Si@CFO@BN@PU to be moved on the water surface via an external magnetic field and effectively adsorb floating oil. Meanwhile, the modified sponge exhibits excellent photothermal properties. The whole sponge can be heated up to 80 °C in just 60 s under simulated sunlight conditions, effectively reducing the adsorption time of viscous oil by 90 %. Moreover, the cone calorimeter test results demonstrate excellent fire safety of Si@CFO@BN@PU even after adsorption of petroleum. The peak heat release rate (pHRR), total heat release (TSR), maximum CO release rate, and maximum CO2 release rate have decreased by 37.8 %, 23.3 %, 45.4 %, and 34.1 %, respectively. Therefore, Si@CFO@BN@PU is an effective, safe and sustainable new adsorbent material with a wide range of applications in treating petrochemical spills.

Advancing Adsorption and Separation with Modified SBA-15: A Comprehensive Review and Future Perspectives.

Mesoporous silica SBA-15 has emerged as a promising adsorbent and separation material due to its unique structural and physicochemical properties. To further enhance its performance, various surface modification strategies, including metal oxide and noble metal incorporation for improved catalytic activity and stability, organic functionalization with amino and thiol groups for enhanced adsorption capacity and selectivity, and inorganic-organic composite modification for synergistic effects, have been extensively explored. This review provides a comprehensive overview of the recent advances in the surface modification of SBA-15 for adsorption and separation applications. The synthesis methods, structural properties, and advantages of SBA-15 are discussed, followed by a detailed analysis of the different modification strategies and their structure-performance relationships. The adsorption and separation performance of functionalized SBA-15 materials in the removal of organic pollutants, heavy metal ions, gases, and biomolecules, as well as in chromatographic and solid-liquid separation, is critically evaluated. Despite the significant progress, challenges and opportunities for future research are identified, including the development of low-cost and sustainable synthesis routes, rational design of SBA-15-based materials with tailored properties, and integration into practical applications. This review aims to guide future research efforts in developing advanced SBA-15-based materials for sustainable environmental and industrial applications, with an emphasis on green and scalable modification strategies.

Novel Hybrid Composites Based on HKUST-1 and a Matrix of Magnetite Nanoparticles with Sustainable Materials for Efficient CO2 Adsorption

Novel Hybrid Composites Based on HKUST-1 and a Matrix of Magnetite Nanoparticles with Sustainable Materials for Efficient CO2 Adsorption

Ca-Al Layered Double Hydroxides Pillared H4[α-PW12O40]•nH2O as Adsorbent Material for Cadmium (II) Removal from Aqueous Solution

Ca-Al Layered Double Hydroxides Pillared H4[α-PW12O40]•nH2O as Adsorbent Material for Cadmium (II) Removal from Aqueous Solution

3D cellulose scaffold with gradient pore structure controlled by hydrogen bond competition: Super-strength and multifunctional oil/water separation

Cellulose-based aerogels offer exceptional promise for oily wastewater treatment, but the challenge of low mechanical strength and limited application functions persists. Inspired by the graded porous structures in the animal skeleton and bamboo stem, we firstly report here a stepwise solvent diffusion-induced phase separation approach for constructing the gradient pore-density three-dimensional (3D) cellulose scaffold (GPDS). Benefiting from the regulation of competitive hydrogen bonding between the anti-solvents and the ionic liquid (IL) in cellulose solution, GPDS exhibits the decreased major channels size and increased minor pores amount gradually along the solvent diffusion direction. These endow GPDS with the characteristics of low density (0.019 g/cm) and super strength (high up to 870 KPa). The application of GPDS in the field of oil-water separation has achieved remarkable results, including oil/organic solvent absorption (13–25 g/gGPDS), immiscible oil-water mixture separation (high efficiency up to 99.8 %, flux > 2000 L/m2·h), and surfactant-stabilized oil-in-water emulsion (efficiency up to 97.7 %). Moreover, a simple hydrophobic treatment further realizes the efficient separation of water-in-oil emulsion (98.5 % efficiency). The as-fabricated GPDS accordingly achieves the multifunctional application in oil-water separation field. Thus, a new avenue is opened to construct 3D cellulose porous scaffold as adsorbent materials in oily wastewater treatment.

Removal and detection of phenols through an SPE-HPLC method using microporous organic networks as adsorbent.

The design and development of a facile synthesis approach to construct novel materials for the rapid adsorption and removal of environmental pollutants are of significant interest. In this work, we report the rational design and facile synthesis of magnetic core-shell-based microporous organic networks, Fe3O4@MON-TBPT-TEB (TTMON, achieved by reacting 2,4,6-tris(p-bromophenyl) triazine and 1,3,5-triethynylbenzene) and Fe3O4@MON-TBPM-DEBP (TDMON, achieved by reacting tetrakis (4-bromophenyl) methane and 4-4'-diethynylbiphenyl). These MONs possessed excellent dispersity, electrostatic attraction as well as plenty of π-π and hydrophobic interaction sites enabled them to efficiently absorb targeted environmental pollutants. TTMON and TDMON exhibited excellent adsorption capacities of 440 and 510 mg g-1, respectively, at 25 °C for 2,4,6-trichlorophenol (TCP). TCP, 2,4-dichlorophenol (DCP), 2-naphthol (2-NT) and 4-nitrophenol (4-NP) from aqueous solution were treated by both MONs, followed by their analysis with high-performance liquid chromatography (HPLC). For TDMON, the proposed SPE-HPLC-UV method showed an LOD of 0.03 μg L-1, LOQ of 0.11 μg L-1, and a wide linear range of 1-1000 μg L-1 for TCP. The adsorption kinetics, thermodynamics, isotherms, effect of pH and humic acid (HA), ionic strength, regeneration, and reusability of the MONs were also studied. The results revealed that the novel-designed MONs have potential applications as efficient adsorbents in sample pretreatment.

Efficient CO2 capture over N2 in flexible MOFs: Pressure driven breathing effect

Developing efficient CO2 adsorbents is imperative to mitigate excessive CO2 emission. This study employs density functional theory (DFT), Molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) simulations to investigate CO2 capture performance in x-pcu-n via pressure-driven breathing effect at 195 K. The breathing effect is influenced by the ligand length and predominantly achieved through ligand twisting under 20–40 kPa. Longer ligands facilitate greater breathing effect, expanding dimensions by 1.04–1.24 times, thereby enhancing available space and exposing additional adsorption sites for selective CO2 uptake. The resulting capacities are measured at 10.48, 9.44, 9.30, and 5.23mmol/g, with CO2 over N2 selectivity of 1714.44, 1368.84, 1784.15, and 1224.59, respectively, in x-pcu-n (n = 4, 3, 2, and 1) at 100 kPa. This study elucidates the pressure-driven breathing effect and their applicability in CO2 capture and separation processes, offering theoretical insights for the development of efficient CO2 adsorption materials utilizing pressure-driven flexible MOFs.