Adsorption Ability Research Articles

CsPbBr3 Quantum Dot Modified In2O3 Nanofibers for Effective Detection of ppb-Level HCHO at Room Temperature under UV Illumination.

The design of high-performance and low-power formaldehyde (HCHO) gas sensors is of great interest to researchers for environmental monitoring and human health. Herein, In2O3/CsPbBr3 composites were successfully synthesized through an electrospinning and self-assembly approach, and their ultraviolet-activated (UV-activated) HCHO gas-sensing properties were investigated. The measurement data indicated that the In2O3/CsPbBr3 sensor possesses an excellent selectivity toward HCHO. The response of the In2O3/CsPbBr3 sensor to 2 ppm of HCHO was 31.4, which was almost 11 times larger than that of In2O3 alone. Besides, the In2O3/CsPbBr3 sensor also displayed extraordinary linearity (R2 = 0.9696), stable reversibility, and ideal humidity resistance. Interestingly, the gas-sensing properties of the In2O3/CsPbBr3 sensor were further improved (Ra/Rg = 54.8) under UV light irradiation. Meanwhile, the response/recovery time was shortened to 7/9 s. The improvement of HCHO-sensing properties might be ascribed to the distinctive structure of In2O3 nanofibers, the adsorption capacity of cesium lead bromide quantum dots (CsPbBr3 QDs) for UV light, and the synergistic effect of heterostructures between the components. Density functional theory (DFT) was implemented to discuss the adsorption ability and electronic characteristics of HCHO at the surface of In2O3/CsPbBr3 composites. Especially, this research points out new constructive thoughts for the exploitation of UV light improved gas-sensing materials.

Large-Current CO2 Electromethanation Through Active Hydrogen Regulation Over Carbon Nitride.

Electromethanation of CO2 has received intensive attention due to its high calorific value and convenient storage along with transportation to accommodate industrial demands. However, it is limited by sluggish multi-step proton-coupled electron transfer kinetics and undesired *H coupling under high current density, posing great challenges to its commercialization. Herein, carbon nitride (CN) with superior hydrogen adsorption ability is used as an active-hydrogen adsorption and supply material. Through a facile liquid-assisted exfoliation and electrostatic self-assembly strategy to strengthen its interfacial contacts with Cu2O catalysts, yielding a strengthened CH4 production 52 times higher than that of pristine Cu2O. Flow-cell test ultimately achieved FECH4 and remarkably CH4 partial current density of 61% and 561mAcm-2, respectively. With in situ ATR-FTIR spectra and DFT calculations, it is established that strengthened interfaces enabled abundant *H tethered by ─C─N═C─ sites in CN nanosheets and oriented to the *CO hydrogenation to *CHO and *CHx on Cu species. This work reveals the profound influence of fine-expanded interfaces with dimensional materials on the product distribution and yield through the active-hydrogen management, which is of reference value for other small-molecule electro-polarization dominated by the proton-coupled electron transfer (PCET) process (e.g., N2, O2, etc.).

Correction: Evaluating the antibiotic adsorption ability of diatomite minerals: the role of treatment agents

Correction: Evaluating the antibiotic adsorption ability of diatomite minerals: the role of treatment agents

Computational supported experimental insights in adsorption of Congo Red using ZnO/doped ZnO in aqueous solution

The rapid growth of industrialisation has led to the discharge of harmful effluents into water bodies, severely disrupting the balance of ecosystems. The detection and removal of dyes from wastewater remains a significant challenge. In this study, we report the synthesis of zinc oxide (ZnO) and its doped derivatives through a facile chemical method, followed by comprehensive characterisation and analysis to assess their potential in various applications. The structural properties of the synthesised materials were confirmed by X-ray diffraction (XRD), which verified their crystalline nature and phase purity. Morphological analysis using field emission scanning electron microscopy (FE-SEM) coupled with energy dispersive X-ray analysis (EDAX) revealed well-defined nanostructures and uniform elemental distribution. The adsorption ability of the synthesized adsorbents was investigated through electrochemical methods, cyclic voltammetry and Tafel plots, which demonstrated enhanced conductivity and charge transfer characteristics. Additionally, theoretical studies through molecular modelling and molecular dynamic simulations were employed to elucidate the interactions between Congo red molecules and the surface of the synthesized compounds. Adsorption experiments were conducted to evaluate the efficacy of ZnO and its doped variants as adsorbents. To investigate any structural or functional changes after dye adsorption FTIR and XRD were compared, provided a deeper insight into the adsorption mechanism. This multi-faceted approach highlights the potential of ZnO-based materials for effective wastewater treatment and other environmental applications.

Sorption Properties of Bentonite-Based Organoclays with Amphoteric and Nonionic Surfactants in Relation to Polycyclic Aromatic Hydrocarbons

Polycyclic aromatic hydrocarbons (PAHs) are a major scientific challenge due to their profound impact on public and environmental health. Therefore, studying ways to detoxify PAHs is important. In this research, the adsorption ability of bentonite modified with five surfactants, including amphoteric (cocoamphodiacetate disodium and sodium cocoiminodipropionate) and nonionic (lauramine oxide, cocamide diethanolamine, and alkylpolyglucoside) substances for the adsorption of high-molecular benzo(a)pyrene and low-molecular naphthalene from the PAH group was studied. The bentonite and bentonite-based organoclays were characterized using X-ray diffraction and Fourier transform infrared spectroscopy. The results showed that the maximum adsorption of benzo(a)pyrene by organoclays increased compared with the initial mineral. The adsorption of benzo(a)pyrene is higher than that of naphthalene. The adsorption process of benzo(a)pyrene by bentonite and organoclays is predominantly monolayer, as it is better described by the Langmuir model (R2 0.77–0.98), while naphthalene is predominantly multilayer, described by the Freundlich model (R2 0.86–0.96). According to the effectiveness of sorption capacities of organoclays—including the degree of sorption, Langmuir and Freundlich constants, the value of maximum adsorption, Gibbs free energy, and the index of favorability of the adsorption process—the most effective modification was found. For the adsorption of benzo(a)pyrene the best was cocoamphodiacetate disodium, and for naphthalene it was sodium cocoiminodipropionate.

Understanding Separation of Oil-Water Emulsions by High Surface Area Polymer Gels Using Experimental and Simulation Techniques.

This work examines the functional dependence of the efficiency of separation of oil-water emulsions on surfactant adsorption abilities of high surface area polymer gels. The work also develops an understanding of the factors and steps that are involved in emulsion separation processes using polymer gels. The work considers four polymer gels offering different surface energy values, namely, syndiotactic polystyrene (sPS), polyimide (PI), polyurea (PUA), and silica. The data reveal that surfactant adsorption abilities directly control the emulsion separation performance. The gels of sPS and PI destabilize the emulsions due to significant surfactant adsorption. The surfactant-lean oil droplets are then absorbed in the pores of sPS and PI gels due to the preferential wettability of the oil phase. The PUA and silica gels are more hydrophilic and show a lower surfactant adsorption ability. These gels cannot effectively remove the surfactant molecules from the emulsions, leading to a poor emulsion separation performance. The study uses simulation data to understand the adsorption characteristics of two poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) block copolymer surfactants. The simulation results are used for the interpretation of emulsion separation performance by the gels.

Kinetic Studies on MB Adsorption by Graphene like Material from Coconut Shell Charcoal

Coconut shell (CS) activated carbon is widely used for water purification, but its adsorption capacity is inferior compare to graphene oxide (GO). GO has oxygen functional groups so it can effectively bind pollutants like methylene blue (MB). In this study we synthesized graphene-like material from CS charcoal using the modified Hummers method by varying its oxidation times. The XRD decomposition results for H-CS3.2 show a structural composition similar to GO material. The diffraction peak at 10.7° (3.04%) falls within GO's characteristic range of 8°-11°, supported by a Raman ID/IG ratio of 0.95. In contrast, H-CS3.1 material does not exhibit GO's structural composition, with a diffraction peak at 13.9° (1.09%). An increasing of oxidation time, enhanced adsorption capacity in the equilibrium state of H-CS3.2 (22.368 mg/g) surpassing H-CS3.1 (17.079 mg/g). The heightened adsorption was linked to an increased O/C ratio or higher % of atomic oxygen (0.04 for H-CS3.1 and 0.17 for H-CS3.2). The pseudo second-order Ho (PSO) adsorption kinetic model demonstrated the adsorption mechanism, with active sites (oxygen functional groups) such as carbonyl (C = O) and epoxy (C – O) at basal plane carbon. Steric hindrance caused by hydroxyl functional groups (C – OH) led to a reduction in π-π interactions and decreased adsorption ability of the H-CS3.1 material. Desorption of H-CS3.1 material was influenced by MB detachment through interface diffusion.

Constructing SDBS-intercalated MoS2 nanosheets confined and near-vertically grown on network biochar adsorbent: Insights into highly efficient co-adsorption of ciprofloxacin and lead ions

To overcome the problems of the weak adsorption ability of biochar to heavy metal ions (HMIs) and competitive adsorption between HMIs and antibiotics during co-adsorption, the adsorbent material in which 2D sodium dodecylbenzenesulfonate-intercalated molybdenum disulfide nanosheets confined and growing near-vertically on 3D network biochar (SDBS-MoS2/BC) was synthesized. The SDBS-MoS2/BC demonstrated good adsorption ability for ciprofloxacin (CIP) and lead ions (Pb2+). Notably, the adsorption capacity of SDBS-MoS2/BC for the target in the binary system remains higher than in the single system, even at elevated concentrations of the competing target (Qmax,CIP = 393.701 mg g−1, Pb2+: 100 mg/L; Qmax,Pb = 264.550 mg g−1, CIP: 100 mg/L). This may be due to the improvement in the utilization of edge/interlayer adsorption sites by the near-vertical SDBS interlayer expansion of MoS2 as a heavy metal ion anchor. Furthermore, the spatial difference between the upper edge site of near-vertical SDBS-MoS2 and the BC plane, that is, the “longitudinal steric effect”, can separate the CIP and Pb2+ adsorptions in a different horizontal plane to avoid competitive adsorption. The underlying adsorption mechanism was elucidated through a series of experiments and the analysis of characterization results. Furthermore, the load of the SDBS-MoS2/BC sponge-packed column can continuously remove contaminants from water. The rapid, anti-interference, multifunctional and reusable properties make SDBS-MoS2/BC promising for excellent environmental treatment.

Biomimetic Gas Channel Constructed for Efficient CO2 Removal Based on Computational Simulations

Membrane oxygenator performs lung function in the Extra-corporeal Membrane Oxygenation (ECMO) system. In the clinical use, to ensure the balance of gas exchange of patient’s body, the gas-blood exchange membrane is required to possess CO2/O2 selectivity, which is suggested to be in the range of 10-12. In our work, the molecular dynamics simulation results displayed that the amino-functionalized Zr-MOFs provides fast transport channels for CO2 molecules because of the enhancement of the adsorption and diffusion ability for CO2. Therefore, we chose organic ligands with abundant CO2-philic groups to synthesize target amino-functionalized Zr-MOFs, and then dispersed them into medical-grade PDMS solution to study the separation performance of CO2/O2. On the basis of constructing anti-leakage coating layer, biomimetic gas channels were designed to increase the clearance rate of CO2. Experimental results exhibited that the CO2/O2 selectivity of (NH2)2-UiO-66/PDMS MMM was as high as 11.19, which was basically consistent with the simulation results. The obtained amino-functionalized Zr-MOF/PDMS coating layer displayed favorable biocompatibility and biosafety. Meanwhile, the construction of biomimetic channel solves the difficult problem of CO2 removal in PMP membrane, which verifies the feasibility of applying porous materials to gas-blood exchange membranes in the ECMO system.

Enhanced ethanol synthesis via CO2 hydrogenation using La-Doped CuFeOx catalysts

CO2 hydrogenation is an effective solution for direct ethanol production as it realizes a high-value utilization of waste CO2. As it requires a synergistic multi-step process of CO2 activation, asymmetric hydrogenation of CO, and precise coupling of C-C bonds, the design of highly active and selective catalysts for such procedures remains challenging. In this study, we prepared a series of La-doped CuFe catalysts using a simple and green solvent-free ball milling method to accelerate the rate of CO2 hydrogenation to ethanol generation. HRTEM, in situ XRD, EPR, and CO2-TPD analyses indicated that the doping of moderate amounts of La can significantly improve the dispersion of the Cu and Fe species, enhance the interaction between the CuFe species, decrease the reduction temperatures of CuO and Fe2O3, promote the formation of oxygen vacancies during the reaction process, and enhance CO2 adsorption and activation ability. DFT calculations, XPS, in situ FTIR, and CO-TPSR-MS analyses indicated that the transfer of electrons from the Fe to La species decreased their electron cloud densities, weakened the bridge type adsorption of CO, enhanced the linear adsorption of CO, and optimized the ratio of the dissociative and non-dissociative adsorption of CO intermediates, which ultimately resulted in a better matching of the rates of generation of CHx* and C(H)O* intermediates. The occurrence of C-C coupling at the abundant Cu0-Fe5C2 interface promoted the highly efficient synthesis of ethanol, achieving yields as high as 13.5 % over the 5La-CuFeOx catalyst, ranking the top level among the reported catalysts in the literature. This study presents a feasible strategy for the targeted regulation of multicomponent active centers.

Construction and characterization of sodium alginate/polyvinyl alcohol double-network hydrogel beads with surfactant-tailored adsorption capabilities for efficient tetracycline hydrochloride removal

The extensive use of tetracycline (TC) for disease control and the residuals in wastewater has resulted in the spread and accumulation of antibiotic resistance genes, posing a severe threat to the human health and environmental safety. To solve this problem, a series of double-network hydrogel beads based on sodium alginate and polyvinyl alcohol were constructed with the introduction of various surfactants to modulate the morphology. The results showed that the introduction of surfactants can modulate the surface morphology and internal structure, which can also regulate the adsorption ability of the hydrogel beads. The SDS-B beads with SDS as surfactant exhibited highest adsorption efficiency for removal of TC with a maximum adsorption capacity up to 121.6 mg/g, which possessed a resistance to various cations and humic acid. The adsorption mechanism revealed that the superior adsorption performance of the hydrogel beads was primarily attributed to hydrogen bonding, electrostatic attraction, and π-π EDA interactions. Adsorption kinetics demonstrated that the pseudo-second-order model fitted the adsorption process well and adsorption isotherm showed the adsorption of TC occurred through both chemical and physical interactions. Moreover, the adsorption efficiency remained approximately 87.5 % after three adsorption-desorption cycles, which may have potential application and practical value in TC adsorption.

One-step synthesis of fluorine-functionalized intercalated graphene with adjustable layer spacing for both enhanced physical and chemical hydrogen storage

Graphene-based materials with large specific surface area, strong stability and easy adjustability attract considerable attention in the field of hydrogen storage; however, they suffer from poor hydrogen adsorption ability as direct physical adsorbents or limited modification effect as catalytic supporters of chemical hydrides, blamed to tightly stacked layer structure and chemical inertness. Structural engineering and functional decoration on graphene have been proven to be effective strategies for enhancing both physical and chemical hydrogen storage performances, but there is still lack of simple and flexible method to achieve their synergy. Here for the first time, we develop a fluorine-functionalized intercalated graphene with adjustable layer spacing by one-step solvothermal process, using fluorinated organic molecules as both intercalation and function agents. By the virtue of expanded interlayer and high-electronegative fluorine, it shows polarization-enhanced physisorption ability. Moreover, when using it as the supporter for LiBH4, the operation temperature, reaction kinetics and cyclic stability of the whole system are greatly improved, attributed to the intrinsic catalysis of carbonaceous materials and the destabilization induced by fluorine substitution. This work provides new views for structural and functional co-design in graphene derivate, and brings hope for their practical application for hydrogen storage.

Computational and experimental investigation on functional monomer selection for a novel molecularly imprinting polymer of remdesivir

Molecularly-imprinted polymers (MIPs) are a sample preparation technique with a functional cavity that can rebind the same or similar analyte to the template. It also can increase the selectivity of the analytical method. Computational approaches are capable of making predictions about the most optimal synthesis conditions, including the most appropriate monomers and solvents. This study used the DFT method, GFN2-xTB, and molecular dynamics simulation to predict MIP synthesis’s best functional monomer, solvent, and stoichiometric ratio. Remdesivir (RMD), used as a template, has also never been developed to be made as MIP. The monomers were acrylic acid (AA), 2-hydroxyethyl methacrylate (HEMA), and acrylamide (AM). Laboratory testing, association constant, and Job plot analysis are carried out to confirm the results of computational tests. The polymer was synthesized using precipitation and characterized using SEM, FTIR, and TGA. The adsorption capacity was evaluated in two different solvents, i.e. acetonitrile (ACN) and water: ACN=9: 1 (v/v). Computational study results identified acrylamide as the most interactive ligand with RMD as a template. The results of molecular dynamics simulations identify that the RMD: AM=1: 1 complex is the most stable in terms of the radial distribution function, hydrogen bond occupancy, and Gibbs bond free energy. The adsorption ability test results show that MIP 1 and MIP 2 have imprinting factor values of 1.36 and 1.15, respectively.

Spontaneous built-in electric field in W-W2C@C heterostructure: Accelerating Sn2- directed migration in Li-S batteries

The commercialization of Li-S batteries is severely hindered by shuttle effect and sluggish redox reaction kinetics of LiPSs. Heterostructure can resolve the above shortcomings through the synergistic effect of adsorption and catalysis. However, long-chain LiPSs dissolving in electrolyte tend to cluster, resulting in low sulfur utilization and preventing kinetic conversion Thus, it is necessary to regulate the diffusion of Sn2− to achieve the directional diffusion from adsorbent to catalyst. Nevertheless, the design principle has not yet been clarified. W-W2C@C heterostructure with W of strong adsorption ability and high work function and W2C of excellent catalytic activity and low work function is designed by theoretical screening. Due to work function difference, this heterostructure controls the direction of the interface built-in electric field (BIEF), realizing the directional migration process of Sn2− from adsorptive W to catalytic W2C, thereby achieving a continuous “trapping-directional migration-conversion” reaction mechanism. The batteries have an excellent Li+ diffusion rate, high initial discharge specific capacity (1400.6 mAh/g at 0.2C), excellent rate capability (853.2 mAh/g at 2C), high reversible capacity (977.9 mAh/g after 150 cycles at 0.2C) and an extremely low capacity decay rate of 0.09 % per cycle after 300 cycles at 1C.

The Adsorption and Sensing Characteristics of Metal‐Calix[4]Arenes Toward Hydrogen Molecule: Density Functional Theory, Perturbation Theory and Molecular Dynamics Approaches

AbstractCalixarenes, which can be functionalized in a wide range of derivatives, are one of the chemicals that should be considered for safe energy storage. This research focused on utilization Density Functional Theory (DFT) method to investigate the hydrogen sensing and adsorption characteristics of two distinct calix[4]arene compounds and their corresponding metal complexes. In the study, electronic sensor properties were investigated by using different approaches. In addition, the dynamic stability was determined by Molecular dynamics (MD) calculations. Perturbation theory analysis has revealed the importance of the relationship between Fe and S atoms. The adsorption energy on the C1 structure with the best adsorption ability was calculated as −10.3 kJ/mol. According to RDG analysis, weak van der Waals interactions play a role in adsorption. The C2‐Fe complex with a substantial decrease in the HOMO–LUMO gap has been identified and explained as an applicant material for electronic sensor against hydrogen molecule. Moreover, it was also determined that the C2‐Fe complex has work function type gas sensor property against hydrogen molecule. According to the results, metal‐calixarene complexes can play an important role in hydrogen safety in the future.

Evaluate the adsorption ability of crystal violet in water using synthesised zeolite X materials

Evaluate the adsorption ability of crystal violet in water using synthesised zeolite X materials

Ball Milling and Magnetic Modification Boosted Methylene Blue Removal by Biochar Obtained from Water Hyacinth: Efficiency, Mechanism, and Application.

Ball milling is a feasible and promising method of biochar modification that can significantly increase its adsorption ability to methylene blue (MB). This study synthesized nine biochars derived from water hyacinth under different pyrolysis temperatures and modified with ball milling and Fe3O4. The structural properties of the pristine and ball-milled magnetic biochars were investigated and employed to adsorb MB. The results showed that ball milling significantly enhanced the specific surface area, total pore volume, and C-, N-, and O-containing groups of biochars, especially in low-temperature pyrolysis biochars. The Langmuir isotherm and the pseudo-secondary kinetic model fitted well with the MB adsorption process on biochars. After ball-milled magnetic modification, the adsorption capacity of biochar at 350 °C for MB was increased to 244.6 mg g-1 (8-fold increase), owing to an increase in accessible functional groups. MB removal efficiencies by low-temperature pyrolysis biochars were easily affected by pH, whereas high-temperature pyrolysis biochars could effectively remove MB in a wide pH range. WQM1, with the high adsorption capacity and stability, provided the potential to serve as an adsorbent for MB removal. Based on DFT calculations, the chemisorption and electrostatic interactions were the primary mechanism for enhancing MB removal with ball-milled magnetic biochar at low-temperature pyrolysis, followed by H-bonding, π-π interaction, hydrophobic interaction, and pore filling.

Preparation of Loess‐Clay Based Eco‐Friendly Geopolymer for Efficient Removal of Pollutants in Water

AbstractHeavy metals and dyes cause serious harm for water environment, geopolymer materials with the large pores and specific surface area, and easy modification of pore surface have received extensive attention in wastewater treatment. Herein, using loess‐clay (LC) as natural mineral materials, we developed an eco‐friendly geopolymer of loess‐clay (GpLC) with excellent adsorption properties and promotion plant growth was prepared by alkali excitement. Its morphology and structure were exhibited by scanning electron microscopy, Fourier transform infrared spectroscopy, XRD, and Brunauer–Emmett–Teller. Moreover, its adsorption property for removing metal ions and different dyes was measured, and the adsorption kinetics and thermodynamics were investigated. GpLC presented excellent adsorption ability for Pb2+, which the removal rate got to 98.7 %. It had the universality of removing organic pollutants, and the removal rate reached to 98.0 %. It was dominated chemisorption and single‐layer adsorption, which GpLC conformed to quasi‐second‐order adsorption kinetics, and being more consistent with Langmuir isothermal model. Furthermore, it was found that GpLC could promote growth of crops as it contain P and K element with essential element of plants. In summary, it provides insights and strategy for developing a kind of eco‐friendly functional materials with strong adsorption capacity and promoting plant growth, and it is an effective method for reusing loess resources.

Modulating Core Polarity in Metal-free Covalent Organic Frameworks for Selective Electrocatalytic Hydrogen Peroxide Production.

Tuning the charge density at the active site to balance the adsorption ability and reactivity of oxygen is extremely significant for driving a two-electron oxygen reduction reaction (ORR) to produce hydrogen peroxide (H2O2). Herein, we have highlighted the influence of intermolecular polarity in covalent organic frameworks (COFs) on the efficiency and selectivity of electrochemical H2O2 production. Different C3 symmetric building blocks have been utilized to regulate the charge density at the active sites. The benzene-cored COF, which exhibits reduced polarity than the triazine-cored COF, displayed enhanced performance in H2O2 production, achieving 93.1% selectivity for H₂O₂ at 0.4 V with almost two-electron transfer and a faradaic efficiency of 90.5%. In-situ electrochemical Raman spectroscopy and scanning electrochemical microscopy (SECM) were employed to confirm H₂O₂ generation and analyze spatial reactivity patterns. These techniques provided detailed insights into localized catalytic behavior, emphasizing the influence of core polarity.

Modulating Core Polarity in Metal‐free Covalent Organic Frameworks for Selective Electrocatalytic Hydrogen Peroxide Production

Tuning the charge density at the active site to balance the adsorption ability and reactivity of oxygen is extremely significant for driving a two‐electron oxygen reduction reaction (ORR) to produce hydrogen peroxide (H2O2). Herein, we have highlighted the influence of intermolecular polarity in covalent organic frameworks (COFs) on the efficiency and selectivity of electrochemical H2O2 production. Different C3 symmetric building blocks have been utilized to regulate the charge density at the active sites. The benzene‐cored COF, which exhibits reduced polarity than the triazine‐cored COF, displayed enhanced performance in H2O2 production, achieving 93.1% selectivity for H₂O₂ at 0.4 V with almost two‐electron transfer and a faradaic efficiency of 90.5%. In‐situ electrochemical Raman spectroscopy and scanning electrochemical microscopy (SECM) were employed to confirm H₂O₂ generation and analyze spatial reactivity patterns. These techniques provided detailed insights into localized catalytic behavior, emphasizing the influence of core polarity.