Search Results (112)

In this study, we present a comprehensive theoretical analysis of modifications in the physical and chemical properties of MoSe₂ upon the introduction of substitutional transition metal impurities, specifically, Ti, V, Cr, Fe, Co, Ni, Cu, W, Pd, and Pt. Wet systematically calculated the adsorption enthalpies for various representative analytes, including O₂, H₂, CO, CO₂, H₂O, NO₂, formaldehyde, and ethanol, and further evaluated their free energies across a range of temperatures. By employing the formula for probabilities, we accounted for the competition among molecules for active adsorption sites during simultaneous adsorption events. Our findings underscore the importance of integrating temperature effects and competitive adsorption dynamics to predict the performance of highly selective sensors accurately. Additionally, we investigated the influence of temperature and analyte concentration on sensor performance by analyzing the saturation of active sites for specific scenarios using Langmuir sorption theory. Building on our calculated adsorption energies, we screened the catalytic potential of doped MoSe₂ for CO₂-to-methanol conversion reactions. This paper also examines the correlations between the electronic structure of active sites and their associated sensing and catalytic capabilities, offering insights that can inform the design of advanced materials for sensors and catalytic applications. Full article

Divinylisoprene rubber, a copolymer of butadiene and isoprene, is used as raw material for rubber technical products, combining isoprene rubber’s elasticity and butadiene rubber’s wear resistance. These properties depend quantitatively on the copolymer composition, which depends on the kinetics of its synthesis. This work aims to theoretically describe how the monomer mixture composition in the butadiene–isoprene copolymerization affects the activity of the TiCl₄-Al(i-C₄H₉)₃ catalytic system (expressed by active sites concentration) via kinetic modeling. This enables development of a reliable kinetic model for divinylisoprene rubber synthesis, predicting reaction rate, molecular weight, and composition, applicable to reactor design and process intensification. Active sites concentrations were calculated from experimental copolymerization rates and known chain propagation constants for various monomer compositions. Kinetic equations for active sites formation were based on mass-action law and Langmuir monomolecular adsorption theory. An analytical equation relating active sites concentration to monomer composition was derived, analyzed, and optimized with experimental data. The results show that monomer composition’s influence on active sites concentration is well described by a two-step kinetic model (physical adsorption followed by Ti–C bond formation), accounting for competitive adsorption: isoprene adsorbs more readily, while butadiene forms more stable active sites. Full article

Previous studies have mostly focused on the adsorption behavior of microplastics for antibiotics in soil or aqueous environments. This study explores the adsorption characteristics of microplastics for antibiotics under groundwater environmental conditions and the influence of typical influencing factors of the groundwater environment (pH, pollutant concentration, aquifer media, dissolved organic matter, and ionic strength) on the adsorption process. Polyethylene (PE) and tetracycline (TC) were selected as typical microplastics and antibiotics in the experiment. The study results showed that the adsorption of TC by PE reached equilibrium at 48 h, and the adsorption kinetics fitted pseudo-second-order kinetics models well. The adsorption isotherm was consistent with the Langmuir model. The adsorption capacity of PE for TC was highest under neutral conditions and positively correlated with the initial concentration of TC. The aquifer media exhibited limited effects on the adsorption process. Fulvic acid (FA) significantly suppressed TC adsorption onto PE, attributable to competitive adsorption mechanisms. TC adsorption on PE initially increased then declined with Ca²⁺ concentration due to Ca²⁺ bridging and competition. This research elucidates the adsorption mechanisms of PE towards TC, providing theoretical basis and reference for assessing the environmental risk of microplastics and antibiotics in groundwater. Full article

More accurate prediction of CO₂/CH₄ adsorption selectivity coefficients in the CO₂ Enhanced Coal Bed CH₄ Recovery (CO₂-ECBM) project can help to judge the CO₂ adsorption concentration and the desorption purity of CH₄ during the CO₂ injection process, and to achieve the maximization of CO₂ sequestration as well as the optimization of the CH₄ recovery rate. To this end, a coal molecular slit model with 16 sizes including micro-, meso-, and macropores was constructed in this study, and the competitive adsorption characteristics of CO₂ and CH₄ gas mixtures in bituminous coal molecules were investigated using molecular dynamics and giant canonical Monte Carlo simulations. The CO₂/CH₄ adsorption selectivity coefficients (S_c) as a function of gas ratio, gas pressure, pore size, and temperature were analyzed using a large amount of adsorption isotherm data. Based on the simulation results, considering the neglect of pressure and component changes when calculating the adsorption selectivity coefficient using the traditional extended Langmuir (E-L) model, a correction term regarding the pressure of the mixed gas and the mole fraction of CO₂ is set, and a modified equation is proposed. The results show that the adsorption potential energy of CO₂ is significantly higher than that of CH₄, giving it an absolute advantage in the competition. Through multiple regression analysis, the ranking of the influence weights of the four factors on S_c is as follows: pore size > mixed gas pressure > molar fraction of CO₂ > temperature. The negative exponential function can describe the variation of S_c with four factors. The fitting degree between the modified prediction model and the S_c data obtained through simulation reaches 0.84, and the model effect is good. The research results provide theoretical guidance for the optimization of gas injection parameters in the CO₂-ECBM project. Full article

Adsorbents derived from Merrifield’s resin and a reaction with three functionalizing ligands namely 1,2-ethanedithiol (M-EDT), 1,2-benzenedithiol (M-BDT), and 2-benzimidazolylmethylthio acetic acid (M-BITAA) were synthesized for the recovery and separation of PGMs from simulated solutions. M-EDT, M-BDT and M-BITAA resins were characterized by the FTIR, UV-Vis, TGA, CHNS and SEM techniques, which confirmed significant structural modifications in these resins. A batch adsorption study revealed that M-BITAA exhibited the highest capacity for Pd(II), with about 0.244 mmol·g⁻¹, while that of both M-EDT and M-BDT resins was below 0.094 mmol·g⁻¹. The adsorbents obeyed the Langmuir isotherm in 0.8 M HCl solution. Batch adsorption further showed, in a competitive study, that M-BITAA was not selective for Pd(II) but an attractive sorbent for other PGMs such as Pt(IV), which may be advantageous for solutions containing these PGMs. Full article

The excessive input of nitrogen and phosphorus pollutants into surface water bodies poses a serious threat to the aquatic ecosystem. As an efficient porous adsorbent material, ceramsite shows remarkable potential in the field of simultaneous nitrogen and phosphorus removal. In this study, Fe₂O₃ catalyzed the decomposition of K₂CO₃ to generate CO and CO₂ gases, leading to the formation of a large number of pore structures in the composite ceramsite. Subsequently, adsorption experiments were conducted on the obtained ceramsite. The regulatory mechanisms of the ceramsite dosage and solution pH on its adsorption performance were revealed. The experiments show that as the ceramsite dosage increased from 2.1 g/L to 9.6 g/L, the adsorption capacities of ammonia–nitrogen and phosphorus decreased from 0.4521 mg/g and 0.4280 mg/g to 0.1430 mg/g and 0.1819 mg/g, respectively, while the removal rates increased to 68.66% and 58.22%, respectively. This indicates that the competition between the utilization efficiency of adsorption sites and the mass-transfer limitation between particles dominates this process. An analysis of the pH effect reveals that the adsorption of ammonia–nitrogen reached a peak at pH = 10 (adsorption capacity of 0.4429 mg/g and removal rate of 81.58%), while the optimal adsorption of phosphorus occurred at pH = 7 (adsorption capacity of 0.3446 mg/g and removal rate of 86.40%). This phenomenon is closely related to the interaction between the existing forms of pollutants and the surface charge. Kinetic and thermodynamic studies show that the pseudo-second-order kinetic model (R² > 0.99) and the Langmuir isothermal model can accurately describe the adsorption behavior of the ceramsite for ammonia–nitrogen and phosphorus, confirming that the adsorption is dominated by a monolayer chemical adsorption mechanism. This study explores the dosage–efficiency relationship and pH response mechanism of Fe₂O₃-catalyzed porous ceramsite for nitrogen and phosphorus adsorption, revealing the interface reaction pathway dominated by Fe₂O₃ catalysis and chemical adsorption. It provides theoretical support for the construction of porous ceramsite and the development of an efficient technology system for the synergistic removal of nitrogen and phosphorus. Full article

The simultaneous adsorption and removal of low concentrations of SO₂ and H₂S using experimental and simulation methods were investigated in this paper. The adsorption breakthrough performance of the single-component SO₂ or H₂S was determined in the activated carbon fixed-bed test. Langmuir and extended Langmuir equations in the Aspen adsorption module were used to describe the adsorption equilibrium of the single and bi-component SO₂ and H₂S system, respectively. The effects of gas hourly space velocity (GHSV) and temperature on the dynamic adsorption process of the bi-component SO₂/H₂S system were investigated. The concentration distribution and adsorption capacity of SO₂/H₂S in the bed were simulated. The results showed that the simulation for the single-component breakthrough curves of SO₂ or H₂S agreed well with the experimental data. It indicated that the model and simulation yielded engineering acceptable accuracy. For the bi-component adsorption, the competitive adsorption effect was observed, with H₂S as the weakly adsorbed component and SO₂ as the strongly adsorbed component. The dynamic adsorption process showed the sequence of initial adsorption, breakthrough, replacement, and equilibrium. The breakthrough curves were characterized by the distinct hump (roll-up) for H₂S, resulting from the replacement effect. The influence of GHSV and the temperature on the dynamic adsorption process were investigated, revealing that the lower velocity and temperature enhanced the adsorption. This work might be used for the design and optimization of adsorption bed for the simultaneous removal of SO₂ and H₂S in Claus tail gas. Full article

Defluoridation of water was investigated in an adsorption column study using Al-Mg-Ca-coated sand (AMCCS), a ternary metal oxide adsorbent with eco-friendly components that were shown to be effective for water defluoridation, in a batch adsorption study. A packed column of the AMCCS sorbent was evaluated as function of column flow rate, solution type, and sorbent recyclability. Adsorption column experiments included two column flow rates of 2 mL/min and 10 mL/min using two different solutions: deionized water and a synthetic solution representative of groundwater. Greater fluoride column adsorption capacity was obtained at the lower flow rate for both solutions, mainly due to longer contact times between solution and AMCCS sorbent. Adsorption of fluoride occurred through physical adsorption, which followed the Langmuir adsorption model and second-order kinetics for deionized water and synthetic solution. A lower AMCCS column fluoride adsorption capacity was observed for the synthetic solution due to the competition from adsorption of other ions in the synthetic solution, whereas fluoride adsorption by the AMCCS column was influenced by interphase mass transfer to a lesser extent using the synthetic solution than deionized water. The re-coating of spent AMCCS sorbent in the adsorption column resulted in effective recycling and reuse of the AMCCS adsorption column for both deionized water and the synthetic solution, rendering the AMCCS adsorption column a recyclable and sustainable flow through water defluoridation system. Full article

The occurrence of heavy metals in aquatic ecosystems is a serious environmental hazard, and their effective removal is imperative. In this regard, the feasibility of living microalga Chlorella vulgaris (C. vulgaris) to remove heavy metals (Ni, Pb, Zn, Cd, and Cu) is investigated by using 1, 5, and 10 ppm concentrations of single- and multiple-metal-treated (MT) cultures. Experiments were performed in controlled laboratory conditions, and metal removal analysis was performed through atomic absorption spectroscopy (AAS). The cultures were also examined by means of optical microscopy, UV-Vis spectrophotometry, and Fourier transform infrared (FTIR) spectroscopy to follow the cultures’ pigment content, cell population, and functional group changes during cultivation. The removal efficiency results of both single and multiple MT cultures were evaluated using the Langmuir isotherm model. The results indicate that C. vulgaris presents potential for heavy metal bioremediation, even towards multi-MT conditions, despite the influence of a competitive uptake in multi-MT cultures. In mono-MT cultures, the removal efficiency of C. vulgaris presents values of 65–99% on Day 3 and 72–99% on Day 7 of cultivation, while the results for the multi-MT cultures are 49–99% and 62–99% for Days 3 and 7 of cultivation, respectively. The research illustrates the potential for C. vulgaris as a promising biosorbent for heavy metal remediation along with its post-treatment use in applications supporting the green circular economy. Full article

Low-cost powdered activated coke (PAC) produced by a one-step rapid method with lignite was used as an adsorbent for the advanced treatment of phenol-containing wastewater to evaluate the feasibility of replacing high-cost commercial powdered activated carbon. Characterization using infrared spectral analysis, SEM, and BET showed that the PAC mesopores were well developed. PAC exhibited a high adsorption performance for phenol in static experiments. The adsorption was almost in equilibrium within 20 min, and the removal efficiency reached 85.4% with 1.5 g L⁻¹ PAC and 99.9% with 4 g L⁻¹ PAC. As common components in wastewater, NaCl and Na₂SO₄ did not exhibit significant competitive adsorption with phenol in PAC. The adsorption process occurred in accordance with the Langmuir model and the pseudo-second order kinetic model. Furthermore, the effects of hydrothermal regeneration on PAC adsorbing phenol were studied, and the adsorption capacity of PAC after five regeneration cycles was 86.1% of that of the new PAC, which still had good adsorption performance. PAC offers significant advantages in terms of adsorption capacity, economic feasibility, regeneration, and recycling, providing a practical solution to the problem of phenol-containing wastewater pollution. Full article

This study addresses environmental concerns by utilizing banana peel waste to develop innovative adsorbent materials for wastewater treatment, aligning with circular economy principles. Spherical beads were synthesized from sodium alginate mixed with various banana peel-based materials, including pure powder (PBP), activated carbon (AC), and magnetic activated carbon (MAC). These beads were evaluated for their efficiency in removing tetracycline (TC) and hexavalent chromium (Cr(VI)) as model pollutants representing antibiotics and heavy metals, respectively. Characterization of the beads revealed functional groups and thermal stability conducive to effective adsorption. Adsorption trials demonstrated that MAC beads achieved the highest removal efficiencies, up to 92% for TC and 79% for Cr(VI). The adsorption process followed pseudo-second-order kinetics and Langmuir isotherms. Remarkably, the beads retained a significant adsorption capacity across reuse cycles, indicating their regenerative potential. Comparisons with other adsorbents highlight the competitive performance of these banana peel-based materials. The results emphasize the potential of banana peel-derived adsorbents as cost-effective, sustainable solutions for mitigating emerging pollutants in water systems, promoting waste valorization and environmental protection. The research demonstrates a novel approach to sequential adsorption without intermediate regeneration, showing that the beads can effectively remove both tetracycline and chromium (VI) in successive cycles. This finding is particularly significant because it reveals that the presence of previously adsorbed chromium actually enhanced the beads’ capacity for tetracycline removal in the second cycle, suggesting a synergistic effect that had not been previously reported in the literature. These innovations contribute meaningfully to both waste valorization and water treatment technologies, offering new insights into the development of multi-functional adsorbents from agricultural waste materials. Full article

The green and digital transitions toward sustainable development will drive an increased demand for critical raw materials, among which tungsten plays a crucial role in emerging sustainable technologies. Understanding the sorption processes of tungsten in soils is essential for assessing its bioavailability and potential toxicity to living organisms. In many soils, tungsten may co-exist with other contaminants, such as arsenic. Investigating the competitive sorption between these two anions helps clarify how they interact within the soil matrix. Batch experiments were conducted on three Mediterranean soils to evaluate the sorption behavior of tungstate and arsenate, both individually and in combination, using a “Langmuir-type” model. Both anions exhibited the highest sorption in acidic soils and the lowest in alkaline soils. While the shapes of the isotherms were similar in both single and binary systems, the maximum sorption values decreased when a co-occurring anion was present. These reductions can be attributed to competition for soil sorption sites, which have a high affinity for both anions. In all tested soils, the percentage decrease in arsenate sorption in the presence of tungstate was greater than the decrease observed for tungstate in the presence of arsenate. Gaining a deeper understanding of tungsten’s sorption mechanisms is critical, not only for advancing environmental research but also for informing regulations that currently give limited attention to the presence of tungsten in soils. Full article

The mixture of three metal ions (Cs⁺, Sr²⁺, and Co²⁺) is commonly found in radioactive waste, which induces several negative health effects. The removal of multiple metal ions is a true challenge for researchers due to the competitive adsorption of ions onto adsorbents. In this study, three metal ions, namely Cs⁺, Sr²⁺, and Co²⁺, have been successfully removed simultaneously from water using zeolite@magnetic nanoparticles (Z@Fe₃O₄ NPs). The optimized condition for the adsorption of ternary metal ions was obtained at an adsorbent weight of 0.2, pH of 6.0~7.0, and contact time of 60 min. The adsorption mechanism of ternary metal ions onto the surface of Z@Fe₃O₄ NPs was studied using the Pseudo-first-order, Pseudo-second-order, Elovich, and Intra-particle diffusion models. The Dubinin–Radushkevich Temkin, Freundlich, and Langmuir isotherm models were used to study the isotherm adsorption. The ternary metal ion adsorption (Cs⁺, Sr²⁺, and Co²⁺) on Z@Fe₃O₄ NPs was followed by the Pseudo-second-order model (PSO) with correlation coefficient (R²) range of 0.9826–0.9997. Meanwhile, the adsorption isotherms of ternary metal ions on Z@Fe₃O₄ NPs were in line with the Langmuir model with R² values higher than 0.9206, suggesting monolayer chemisorption with maximum adsorption capacities of 48.31, 15.02, and 10.41 mg/g for Cs⁺, Sr²⁺, and Co²⁺, respectively. Thus, the selectivity trend in the ternary metal ions system towards the Z@Fe₃O₄ NPs is observed to be Cs⁺ > Sr²⁺ > Co²⁺, which indicates that the competitive effect of Cs⁺ is the strongest compared to Sr²⁺ and Co²⁺ions. Full article

In this work, the removal of dye using thermally modified sludge from a drinking water treatment facility (DWTS) was evaluated. This study gives value to the waste from the coagulation flocculation process (waste sludge) in order to remove an emerging organic agent (Bordeaux B). The sustainability of the process leads to a circular economy, which represents an important environmental contribution. The physicochemical characterization of the DWTS was carried out by standard methods. DRX and FTIR spectroscopy, SEM, and superficial specific area S_BET N₂ at 77 K were used. Thermal activation processes were carried out (200–600 °C) to obtain the best activated thermal conditions for dye removal (T: 500 °C). Muscovite and other minerals were found in the DWTS. Experimental conditions (batch mode) were determined: contact time (CT), pH, adsorbent dose (AD), and dye initial concentration (Co). S_BET = 54.77 and 67.90 m²/g by DWTS and TA-500. The best removal efficiency was achieved at 500 °C (R = 85.57 ± 0.76 %, q max = 37.45 ± 0.14 mg/g), which, compared to other unconventional adsorbents, is more reliable and competitive. The adsorption process was adjusted to the Langmuir mathematics model, following pseudo-second-order kinetics (R² = 0.99). Full article

The aim of the research was to prepare silica adsorbents using an environmentally friendly pathway, a template synthesis with saponin biosurfactant as a structure-directing agent. The adsorbents prepared in this way exhibit improved adsorption properties while maintaining environmental innocuousness. For the preparation of porous silica, the biosurfactant template sol–gel method was used with tetraethoxysilane as a silica precursor. The silica adsorbents were analyzed by FTIR spectroscopy, nitrogen adsorption–desorption and SEM/EDX microscopy, TEM/HRTEM microscopy, and thermogravimetric analyses. Batch tests were carried out to remediate Pb(II)/Cd(II) ions in single/binary aqueous solutions, and the effect of the surfactant on the adsorption properties was assessed. The optimal adsorption parameters (pH, contact time, initial concentration of metal ions) have been determined. The adsorption was fitted using Langmuir and Freundlich adsorption isotherms and kinetic models. Mathematical modeling of the retention process of Pb(II) and Cd(II) ions from binary solutions indicated a competitive effect of each of the two adsorbed metal ions. The experimental results demonstrated that saponin has the effect of modifying the silica structure through the formation of pores, which are involved in the retention of metal ions from aqueous solutions and wastewater. Full article