Zeolitic Imidazolate Framework Research Articles

Carboplatin-loaded zeolitic imidazolate framework-8: Induction of antiproliferative activity and apoptosis in breast cancer cell.

The challenge with breast cancer is its ongoing high prevalence and difficulties in early detection and access to effective care. A solution lies in creating tailored metal-organic frameworks to encapsulate anticancer drugs, enabling precise and targeted treatment with less adverse effects and improved effectiveness. Zeolitic imidazolate framework-8 (ZIF-8) and carboplatin (CP)-loaded ZIF-8 were synthesized and characterized using various analytical techniques. High Resolution-transmission electron microscopy of ZIF-8 and CP@ZIF-8 indicates that the particles had a spherical shape and were nanosized. The drug release rate of CP is 98% under an acidic medium (pH 5.5) because of the dissolution of ZIF-8 into its coordinating ions, whereas 35% in a physiological medium (pH 7.4) with the addition of CP, the high porosity, and pore diameter of ZIF-8 decrease from 1243 to 1041m2/g. Breast cancer MCF-7 cells were shown greater IC50 in CP@ZIF-8 (15.01±3.03µg/mL) than free CP (34.98±4.25µg/mL) in an in vitro cytotoxicity assessment. The cytotoxicity of the CP@ZIF-8 against MCF-7 cells was studied using the methylthiazolyldiphenyl-tetrazolium bromide method. The morphological changes were examined using fluorescent staining (acridine orange-ethidium bromide and Hoechst 33258) methods. The comet assay assessed the DNA fragmentation (single-cell gel electrophoresis). The results from the study revealed that CP@ZIF-8 can be used in the treatment of breast cancer.

Surface Coating of ZIF-8 Nanoparticles with Polyacrylic Acid: A Facile Approach to Enhance Chemical Stability for Biomedical Applications.

Nanoparticles of zeolitic imidazole framework-8 (ZIF-8 NPs), which are the subclass of metal-organic frameworks consisting of Zn ion and 2-methylimidazole, have been identified as promising drug carriers since their large microporous structure is suited for encapsulating hydrophobic drug molecules. However, one of the limitations of ZIF-8 NPs is their low stability in physiological solutions, especially in the presence of water and phosphate anions. These molecules can interact with the coordinatively unsaturated Zn sites at the external surface to induce the degradation of ZIF-8 NPs. In this study, herein a facile approach is reported to enhance the chemical stability of ZIF-8 NPs by surface coating with polyacrylic acid (PAA). The PAA-coated ZIF-8 (PAA-ZIF-8) NPs are prepared by mixing ZIF-8 NPs and PAA in water. PAA coating inhibits the degradation of ZIF-8 NPs in water as well as phosphate-buffered saline over 6 days, which seems to be due to the coordination of carboxyl groups of PAA to the reactive Zn sites. Furthermore, the PAA-ZIF-8 NPs loaded with the anticancer drug doxorubicin (Dox) show cytotoxicity in human colon cancer cells. These results clearly show the feasibility of the PAA coating approach to improve the chemical stability of ZIF-8 NPs without impairing their drug delivery capability.

Magnetic 3D macroporous MOF oriented urinary exosome metabolomics for early diagnosis of bladder cancer

Bladder cancer (BCa) exhibits the escalating incidence and mortality due to the untimely and inaccurate early diagnosis. Urinary exosome metabolites, carrying critical tumor cell information and directly related to bladder, emerge as promising non-invasive diagnostic biomarkers of BCa. Herein, the magnetic 3D ordered macroporous zeolitic imidazolate framework-8 (magMZIF-8) is synthesized and used for efficient urinary exosome isolation. Notably, beyond retaining the single crystals and micropores of conventional ZIF-8, MZIF-8 is further enhanced with highly oriented and ordered macropores (150 nm) and the large specific surface area (973 m2·g–1), which could enable the high purity and yield separation of exosomes via leveraging the combination of size exclusion, affinity, and electrostatic interactions between magMZIF-8 and the surfaces of exosome. Furthermore, the magnetic and hydrophilic properties of magMZIF-8 will further simplify the process and enhance the efficiency of separation. After conditional optimization, a 50 mL of urine is sufficient for exosome metabolomics analysis, and the time for isolating exosomes from 42 urine samples was 2 hours only. Incorporating machine learning algorithms with LC-MS/MS analysis of the metabolic patterns obtained from isolated exosomes, early-stage BCa patients were differentiated from healthy controls, with area under the curve (AUC) value of 0.844–0.9970 in the training set and 0.875-1.00 in the test set, signifying its potential as a reliable diagnostic tool. This study offers a promising approach for the non-invasive and efficient diagnosis of BCa on a large scale via exosome metabolomics.Graphical

Adsorption of Methane–Nitrogen mixtures with flexible Zeolitic Imidazolate Framework-7 (ZIF-7)

ZIF–7 is a pressure–regulated flexible metal–organic framework with a notably lower admission pressure for CH4 relative to N2, making it highly-prospective for curbing fugitive emissions of methane. Here, the separation of CH4 from N2 by an improved variant of ZIF–7 was studied over a range of pressures, temperatures, and compositions using multiple complementary techniques. Pure gas adsorption isotherms measured from (283 to 323) K at up to 16 MPa reveal this variant of ZIF-7 exhibits 50–60 % higher adsorption capacities for both CH4 and N2 in the large–pore phase than previous ZIF–7 samples. Binary mixture adsorption isotherms from dynamic column breakthrough experiments were consistent with those predicted from pure–gas isotherms using Ideal Adsorbed Solution Theory. Methane uptake increased significantly when the pore phase transition pressure for the mixture was reached, while the uptake of nitrogen remained small. Consequently, the equilibrium CH4-over–N2 selectivity of ZIF-7 is always larger than 5.5 and can increase to around 9, significantly above that of conventional adsorbents. Further characterisation showed the rate of the adsorption on ZIF–7 initially decreases as the pore phase transition begins before it increases significantly. Raman spectra acquired at various pressures along the adsorption isotherms revealed changes in certain vibrational modes associated with the structural change. Collectively, these observations indicate that the conceptually simple gating mechanism often used to describe the pore phase transitions in ZIF-7 in fact depends on interactions between the guest molecules and the adsorbent framework that continue to operate once the material is in the large–pore state.

Eco-friendly synthesized zeolitic imidazolate framework-8 enables one-step cerium recovery from water

The rapid pace of technology advancement has quickly depleted valuable rare earth elements (REEs), which are critical for the function and performance of electric and electronic components, and there is thus a need for REE extraction from secondary sources rather than from virgin mines. This study presents an approach involving the ball-milling-induced construction of zeolitic imidazolate framework-8 (ZIF-8) that integrates REE extraction and recovery processes. ZIF-8 demonstrates remarkable extraction capacities for various REEs, and notably promotes nanoscaled CeO2 formation. Ball-milling-prepared ZIF-8 (ZIF-8-BM) effectively concentrates cerium (III) ions (CeIII), and a purity of 99.34% is achieved by controlling the processing parameters, offering a comprehensive solution for efficient Ce retrieval from wastewater. The superior Ce extraction performance is attributed to the greater numbers of structural defects and surface hydroxyl (–OH) groups and the enhanced phase transformation efficiency. Moreover Ce extraction by ZIF-8-BM is found to be efficient in both low and high Ce concentration ranges. ZIF-8-BM nanoparticles spontaneously oxidize CeIII in solution to insoluble CeO2, thereby facilitating the efficient extraction and subsequent recovery of cerium from complex matrices. The findings of this study provide an environmentally benign approach for the safe and efficient recovery of REEs from waste streams, supported by a scientifically sound and economically feasible processing strategy.

Chitosan adorned with ZIF-67 on ZIF-8 biocomposite: A potential LED visible light-assisted photocatalyst for wastewater decontamination

The current investigation has utilized a simple and constructive stratified method to synthesize a binary (Cs/Z-8: chitosan (Cs) and zeolitic imidazolate framework-8 (Z-8)) and ternary Cs/Z-8/Z-67 (Z-67: ZIF-67) biocomposites at room temperature. A certain amount of Cs/Z-8 (0.05, 0.1, and 0.2 g) was used to prepare ternary biocomposites (denoted as Cs/Z-8/Z-67-0.05, Cs/Z-8/Z-67-0.1, and Cs/Z-8/Z-67-0.2, respectively). The synthesized materials were characterized. Through the adornment Cs, a non-toxic biopolymer, with Z-8 and Z-67, the desired efficacy in removing pollutants (TCN: Tetracycline, AB92: Acid Blue 92, and MB: Methylene Blue) was achieved under LED visible light. TCN removal in the presence of visible light by Cs, Z-8, Cs/Z-8, Cs/Z-8/Z-67-0.05, Cs/Z-8/Z-67-0.1, and Cs/Z-8/Z-67-0.2 was 22.6 %, 47.3 %, 69.0 %, 77.0 %, 95.5 %, and 65.0 %, respectively. The trapping test showed that TCN degradation by adding ascorbic acid, methanol, and IPA was 44.8 %, 66.9 %, and 78.5 %, respectively. It could be concluded that the O2– play the decisive role for the destruction of TCN. The reusability of Cs/Z-8/Z-67-0.1 as a photocatalyst indicated that it had the capability to preserve its stability and performance for three successive cycles of use (95.5 %, 89.0 %, and 84.0 %). Also, Cs/Z-8/Z-67 had dye degradation ability (39.0 % for Methylene Blue and 81.0 % for Acid Blue 92).

Inhibition of the Germination of Root Parasitic Plants by Zeolitic Imidazolate Framework-8.

Crystalline ZIF-8 (C-ZIF-8) and amorphous ZIF-8 (Am-ZIF-8) were prepared and investigated to control the germination of Striga hermonthica, a root parasitic plant, which threatens cereal crops production particularly in sub-Saharan Africa. We have demonstrated that Am-ZIF-8 shows a better performance than C-ZIF-8 in inhibiting Striga seeds germination. This efficient performance of Am-ZIF-8 materials can be attributed to the incomplete deprotonation of 2 methylimidazole (2MIM) during amorphization, leading to the presence of unsaturated Zn-N coordination with the uncoordinated -NH groups available to undergo hydrogen bonding with the strigolactone analog GR24 forming a more stable Am-ZIF-8⋅⋅⋅GR24 hydrogen bonded network. We further established that application of ZIF-8 materials generally has no adverse effects on the growth and quality of rice crops.

“On-demand” nanosystem-integrated microneedles for amplified triple therapy against recalcitrant bacteria and biofilm growth

Phototherapy has emerged to eradicate recalcitrant bacteria without causing drug resistance, but it is often accompanied by considerable limitations owing to a high tolerance of recalcitrant bacteria to heat and oxidative damage, leading to low efficiency of monotherapy and unwanted side effects. Assuming that employing antimicrobial peptides (AMPs) to disrupt bacterial membranes can reduce bacterial tolerance, a multifunctional “on-demand” nanosystem based on zeolitic imidazolate framework-8 (ZIF-8) with metal ions for intrinsic antibacterial activity was constructed to potently kill methicillin-resistant Staphylococcus aureus (MRSA). Then, microneedles (MNs) were used to transdermally deliver the ZIF-8-based nanosystem for localized skin infection. After MNs insertion, the nanoplatform could specifically deliver the loaded therapeutic components to bacterial infection sites through employing hyaluronic acid (HA) as a capping agent, thus realizing the “on-demand” payload release triggered by excess hyaluronidase secreted by MRSA. The prepared nanosystem and MNs were confirmed to exert an amplified triple therapy originating from membranolytic effect, phototherapy, and ion therapy, thus displaying a powerful bactericidal and MRSA biofilm destruction ability. This intelligent antimicrobial strategy may bring a dawn of hope for eradicating multidrug-resistant bacteria and biofilms.

Zeolitic Imidazole Framework-67/Halloysite Nanotube Nanocomposites as Electrocatalysts for the Electrochemical Detection of 4-Nitrochlorobenzene

Massive emissions of chlorinated nitroaromatic compounds, such as 4-nitrochlorobenzene (4-NCB), have caused significant impacts on environmental protection and human health. Developing sensitive and cost-effective 4-NCB detection methods is imperative for rapid environmental monitoring. This study developed electrocatalytic nanocomposites based on zeolitic imidazole framework-67 decorated with halloysite nanotubes (ZIF-67/HNT) for sensitive and selective detection of 4-NCB. The characteristics of the ZIF-67/HNT nanocomposite were studied in detail by various microscopic and spectroscopic analysis. The electrocatalytic properties of ZIF-67/HNT nanocomposite were analyzed by cyclic voltammetry and differential pulse voltammetry. The constructed electrochemical sensor based on ZIF-67/HNT nanocomposite exhibits superior 4-NCB detection performance, including a low detection limit of 5.7nM and high sensitivity of 0.901 μA/μM/cm² in a linear range of 0.01–204µM. Notably, the proposed sensor demonstrates exceptional selectivity even in the presence of various interference compounds. The practical applicability and the reliable performance of the proposed sensor are confirmed by detecting 4-NCB spiked in pond water and tap water with recovery rates of 96% ~ 99%. This study contributes to increasing the understanding of the presence and distribution of 4-NCB in the environment, which facilitates more informed decision-making and effective mitigation strategies.

Metal organic framework derived heteroatom doped porous carbon nanocubes enable efficient charge storage in a lithium-ion capacitor

Lithium-ion capacitors (LICs) are regarded as one of the promising technologies towards realizing energy & power dense energy storage systems. However, their energy densities at higher power densities are still limited due to the discrepancy between electrode kinetics of capacitor-like cathode and battery-like anode. Developing carbon materials with well-defined structures, porosity to match the chemical kinetics between electrodes are the major challenges to overcome. In the present work, we have devised a strategy to fabricate S, N dual-doped porous carbon nanocubes (S, N-PCNs) using zeolitic imidazole framework (ZIF)-8 precursors, and employed the PCNs as anode material in LICs. With its well-defined structure, hierarchical porous nature, and abundant heteroatom presence (1.9 % S, 16.2 % N), the pre-lithiated S, N-PCNs based anode has offered a greatly improved reversible storage capacity of ∼930 mAh g−1 at 0.1 A g−1 along with an impressive rate capability and cycling life. When S, N-PCNs anode is paired with activated carbon cathode, the 4 V dual-carbon LIC yields an energy density as high as 120.24 Wh kg−1 and 10.2 kW kg−1 of power density with a good cycle stability of 90.6 % after 5000 charge-discharge cycles. This work would open new scopes of exploring metal-organic framework derived heteroatom-doped porous carbons to make metal-ion capacitors more efficient.

A two-pronged strategy to boost the capacitive deionization performance of nitrogen-doped porous carbon nanofiber membranes

Carbon-based capacitive deionization (CDI) systems are universally subject to the limited desalination capacity, due to the electrosorption characteristics and undesirable pore structures. Herein, a two-pronged strategy is proposed to boost the desalination performance of the electrospun carbon nanofibers (CNFs), where silicalite-1 nanoparticles as the internal porogen create mesopores and macropores, and zeolitic imidazolate framework (ZIF-L) leaves as the external carbon source provide micropores and mesopores. This combination results in the large surface area, well-developed graded pore structure, and increased nitrogen content of the core-shell polyacrylonitrile/silicalite-1@ZIF-L-derived CNFs (defined as PCNFs-SZ) electrode, which delivers a superior specific capacitance of 145.4 F g−1 in a neutral electrolyte. The symmetric CDI cell assembled by the self-supporting PCNFs-SZ membrane electrodes holds a prominent desalination capacity of 37.09 mg g−1 and a rapid salt removal rate of 10.36 mg g−1 min−1 at 1.2 V (initial NaCl concentration: 500 mg L−1), and demonstrates significant potential for real-world applications in the desalination and purification of reclaimed water. Furthermore, theory calculations confirm the enhanced Na+-capture capability of PCNFs-SZ. The present work highlights an effective and viable approach to enhance the desalination performance of carbon-based CDI cells.

DFT-based, Monte Carlo and Grand Canonical Monte Carlo simulations of nitro-organic pollutants 4-nitrophenol, 2-nitrophenol, 9-nitroanthracene and nitrogen trifluoride interacting with water in zeolite imidazole framework (ZIF-8)

DFT-based, Monte Carlo and Grand Canonical Monte Carlo simulations of nitro-organic pollutants 4-nitrophenol, 2-nitrophenol, 9-nitroanthracene and nitrogen trifluoride interacting with water in zeolite imidazole framework (ZIF-8)

NaCl-confined strategy boost charge storage capability of carbon materials for Zn-ion hybrid capacitors

The enlarged electrode/electrolyte contact area and high heteroatom-doping level are critical for enhancing the storage capability of carbon materials, yet achieving these properties simultaneously remains challenging. This study presents a novel nitrogen-doped carbon cathode (NC-900) synthesized from a zeolitic imidazolate framework (ZIF-8) via a saturated NaCl-confined strategy, significantly enhancing Zn2⁺ storage performance in zinc-ion capacitors (ZICs). The molten NaCl optimizes the nanostructure, creating abundant defects and ultrathin graphite-like nanosheets, which promotes charge storage and transfer. The improved electrochemical performance attributes to the ions’ adsorption/desorption and pseudocapacitive reactions on material’s surface. The assembled-ZICs deliver a high capacity (225.7 mAh g⁻1), an energy density (225.7 Wh kg⁻1 at 99.8 W kg⁻1), and exceptional cycle stability (5.7% capacity loss after 100,000 cycles). Additionally, quasi-solid-state ZICs exhibit robust mechanical stability. This work elucidates the role of nitrogen species in Zn2⁺ storage and introduces a novel approach for designing high-performance carbon materials for energy storage.

Assessing the Heat Storage Potential of Zeolitic Imidazolate Frameworks (ZIFs) Using Water and Ethanol as Working Fluids

Assessing the Heat Storage Potential of Zeolitic Imidazolate Frameworks (ZIFs) Using Water and Ethanol as Working Fluids

Targeted delivery of Saikosaponin A and doxorubicin via hyaluronic acid-modified ZIF-8 nanoparticles for TNBC treatment: Inhibiting metastasis and reducing cardiotoxicity

Triple-negative breast cancer (TNBC) is an aggressive subtype of breast cancer characterized by the absence of estrogen receptors, progesterone receptors, and HER2 expression, making traditional hormone and targeted therapies ineffective. Chemotherapy remains the primary treatment for TNBC; however, it has failed to adequately address the high rates of recurrence and metastasis, underscoring the urgent need for new therapeutic strategies. This study investigates Saikosaponin A (SSA), a compound extracted from traditional Chinese medicine, for its potential to enhance the efficacy of doxorubicin (DOX) chemotherapy while reducing TNBC metastasis and mitigating DOX-induced cardiotoxicity.We first confirmed SSA's cardioprotective effects against DOX-induced cardiotoxicity, highlighting its potential as an adjunctive therapy for TNBC chemotherapy. Subsequently, through network pharmacology analysis, we identified that SSA may inhibit TNBC progression and metastasis by downregulating integrin β3, a key regulatory factor in tumor development. This was further validated through both in vivo and in vitro experiments. To address the poor bioavailability of SSA, we developed a novel drug delivery system utilizing hyaluronic acid (HA)-modified zeolitic imidazolate framework-8 (ZIF-8) nanoparticles for the co-delivery of SSA and DOX. This nano-drug system exhibited excellent stability and high drug-loading capacity, with loading efficiencies of 40.07 % for SSA and 43.07 % for DOX. After 24 h of nano-drug administration, the DOX concentration in the group using the nano-delivery system was 5.01 times higher than control group, demonstrated enhanced tumor-targeting capability. Furthermore, after 14 days of treatment, the tumor volume was reduced by 80.8 % compared to the control group, indicating significantly improved therapeutic efficacy (all P < 0.05).This study systematically evaluates the potential of this dual drug-loaded nanocarrier in improving TNBC treatment, reducing DOX-induced cardiotoxicity, and inhibiting metastasis, offering a novel therapeutic approach that integrates traditional medicine with advanced nanotechnology.

Composition-optimized NiGa-LDH on MOF-derived and cobalt-nanoparticles-embedded carbon flakes for enhanced potassium-ion storage

Layered double hydroxides (LDHs), renowned for their distinct nanostructures, efficient ion channels, and high specific capacitance, are promising electrode materials for supercapacitors (SCs). However, commercial applications remain limited due to constraints in the rate capabilities and cycling. The synergistic effects of the composites can be leveraged by pairing LDHs with carbon materials to enhance the conductivity for better SC characteristics. Herein, flaky Zeolitic Imidazolate Framework(ZIF)-67 is deposited on carbon cloth and calcined to produce the MOF-derived composite of carbon nanosheet-embedded nano-cobalt particles (CPEC) on the surface of the carbon cloth. Afterward, NiGa-LDH with a controllable Ni to Ga ratio is synthesized on the CPEC to form a flower-like hierarchical nanostructure NiGa-LDH/CPEC@CC. Co nanoparticles act as nucleation sites for cohesive formation within the carbon cloth framework. Ni2Ga1-LDH/CPEC@CC has the best properties, such as a specific capacitance of 729.6F g−1 at 1 mA cm−2 and 97.3 % capacitance retention at 2 mA cm−2. The asymmetric supercapacitor (ASC) consisting of Ni2Ga1-LDH/CPEC@CC//AC has an excellent energy density of 83.96 Wh kg−1 with a power density of 80 W kg−1. Density-functional theory (DFT) calculations of Ni2Ga1-LDH/CPEC@CC affirm a potassium ion adsorption energy of −2.127 eV and density of state (DOS) near the Fermi level. The study imparts theoretical and technical knowledge about the design of complex nanostructures from MOF precursors.

Electrophoretic deposition of novel antibacterial and biocompatible polydopamine and ZIF-8 hybrid composite coating on anodized Ti-6Al-4V alloy with silane primary substrate

Production of biocompatible and corrosion resistance dental implant is a requirement in the modern dental science. In this work, the Ti-6Al-4V was used alloy for the dental implant application that has investigated to make it more corrosion resistive and antibacterial with electrophoretic deposition of silane precursor solution that made of acidic solution of tetraethyl orthosilicate (TEOS) and methyl three ethoxy silane (MTES). The optimized silane coating has been achieved with 30 V, 30 min and at 100 °C ramped annealing by comparison of Taffel analysis and electrochemical impedance spectroscopy (EIS). Also, a new nanocomposite including polydopamine (PDA) and zeolite imidazole frame work composed from Zn (NO3)2 .6H2O and 2-methylimidazole (ZIF-8) that name PDA@ZIF-8 has been used as biocompatible and corrosion resistance amplifier to the precursor solution and used in the multilayer deposition process. The morphology analysis including atomic force microscopy (AFM) and field emission scanning electron microscopy (FESEM) imaging and the obtained parameters show that coating has appropriate roughness that could increase the bounding of implant. A good adhesion strength has been determined for the two-layers silane coating with PDA@ZIF-8 according to the pull- off test. On the other hand, the antibacterial analysis indicate that the coating is an effective material for S. mutans and E. coli reduction that is another criterion for the dental implant materials. The results was introduced the coated Ti-6Al-4V could be used as corrosion resistive and antibacterial dental implant material.

Understanding the Antibacterial Effects of Incorporating Chlorin e6-loaded Zeolitic Imidazolate Framework-8 with Cerium and Polydopamine

Understanding the Antibacterial Effects of Incorporating Chlorin e6-loaded Zeolitic Imidazolate Framework-8 with Cerium and Polydopamine

Pine sawdust immobilized zeolitic imidazolate framework-67 derived magnetic composites: An efficient and recycable adsorbent for norfloxacin removal

Pine sawdust immobilized zeolitic imidazolate framework-67 derived magnetic composites: An efficient and recycable adsorbent for norfloxacin removal

Wood meet MOFs: Facile, green, and highly selective adsorbent for textile wastewater

Owing to their unique physicochemical features, ionic liquids (ILs) are extensively utilized to dissolve cellulose for the preparation of regenerated cellulose fibers (RCFs) in the textile industry. However, Cu2+ is introduced during the cellulose dissolution process and gradually accumulates, seriously affecting the RCF performance and IL recovery. Herein, to achieve an efficient and selective adsorption of Cu2+ from ILs aqueous solutions, a facile and green method based on the in situ growth of zeolitic imidazolate framework-67 in wood hydrogels (ZIF-67@WH) is presented. The morphology, functional groups, crystallinity, thermal stability, and pore structure of the resulting ZIF-67@WH were investigated using various characterization techniques, and the adsorption selectivity, adsorption thermodynamics, adsorption kinetics, and recoverability were examined in depth by performing batch experiments. The ZIF-67@WH exhibits high adsorption selectivity for Cu2+ and ILs with adsorption ratios of 92.8 % and 2.2 %, respectively. The selective adsorption mechanism was elucidated by means of FT-IR, XPS, DFT, and MD. As the key for the selective adsorption, the N site in ZIF-67 dramatically promotes the coordination with Cu2+, while the adsorption for ILs mainly occurs via hydrogen bonding and van der Waals interactions with adsorption energies of –80.61 and –35.33 kcal/mol, respectively. The results demonstrate that this approach constitutes a feasible technique for the efficient separation of Cu2+ and ILs in the textile industry.