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Search Results (983)

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Keywords = adsorption of Pb2+

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25 pages, 3387 KiB  
Article
Efficiency of Spirulina sp. in the Treatment of Model Wastewater Containing Ni(II) and Pb(II)
by Eleonora Sočo, Andżelika Domoń, Mostafa Azizi, Dariusz Pająk, Bogumił Cieniek, Magdalena M. Michel and Dorota Papciak
Materials 2025, 18(15), 3639; https://doi.org/10.3390/ma18153639 - 1 Aug 2025
Viewed by 290
Abstract
In this work, the biosorption potential of Spirulina sp. as an effective and eco-friendly biosorbent for the removal of Ni(II) and Pb(II) ions from aqueous solutions was investigated. Detailed characterization of the biosorbent was carried out, including surface morphology, chemical composition, particle size, [...] Read more.
In this work, the biosorption potential of Spirulina sp. as an effective and eco-friendly biosorbent for the removal of Ni(II) and Pb(II) ions from aqueous solutions was investigated. Detailed characterization of the biosorbent was carried out, including surface morphology, chemical composition, particle size, zeta potential, crystallinity, zero-point charge, and functional group analysis. Batch tests were performed to determine the kinetic constants and adsorption equilibrium of the studied ions. The adsorption behavior of Spirulina sp. was described using six adsorption isotherms. The best fit was obtained for the Redlich-Peterson and Langmuir isotherms, indicating that monolayer adsorption occurred. The maximum biosorption capacities for Ni(II) and Pb(II) were 20.8 mg·g−1 and 93.5 mg·g−1, respectively, using a biosorbent dose of 10 g·L−1, initial metal concentrations ranging from 50 to 5000 mg·L−1, at pH 6, 20 °C, and a contact time of 120 min. Low values of the mean free energy of adsorption (E) in the Dubinin–Radushkevich and Temkin model (0.3 and 0.1 kJ·mol−1 for Pb(II) and 0.35 and 0.23 kJ·mol−1 for Ni(II)) indicate the dominance of physical processes in the ion binding mechanism. The adsorption of Pb(II) ions was more effective than that of Ni(II) ions across the entire range of tested concentrations. At low initial concentrations, the removal of Pb(II) reached 94%, while for Ni(II) it was 80%. Full article
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13 pages, 1866 KiB  
Article
Application of Humate-Containing Agent for Sorbing Trace Metals in Simulated Solutions and Surface Waters from Tunnels at the ‘Degelen’ Site
by Madina Dyussembayeva, Yerbol Shakenov, Vladimir Kolbin, Azhar Tashekova, Assan Aidarkhanov, Umirzak Dzhusipbekov, Gulzipa Nurgalieva, Zamira Bayakhmetova, Dulat Duisenbay and Ulzhan Aksakalova
Sustainability 2025, 17(15), 6921; https://doi.org/10.3390/su17156921 - 30 Jul 2025
Viewed by 169
Abstract
This article presents the potential use of a humic agent called ‘Superhumate’, obtained from weathered coal from the Shubarkol deposit in Kazakhstan. The experiment was conducted using model solutions and surface mine water samples from the “Degelen” site at the Semipalatinsk Test Site. [...] Read more.
This article presents the potential use of a humic agent called ‘Superhumate’, obtained from weathered coal from the Shubarkol deposit in Kazakhstan. The experiment was conducted using model solutions and surface mine water samples from the “Degelen” site at the Semipalatinsk Test Site. The adsorption of heavy metals and toxic elements using the “Superhumate” agent was carried out under dynamic conditions using a chromatographic column. Tests were conducted at a natural pH range of 5–8 (mine waters) and with a model solution at pH 1.7. Assessing the sorption efficiency of this preparation revealed that at pH 1.7, the agent does not adsorb elements such as Cd, Cu, Pb, and Zn. Under dynamic experimental conditions, using the preparation for mine waters at natural pH levels (pH 5–8), elements such as Be, Sr, Mo, Cd, Cs, Zn, and U were efficiently adsorbed at levels of 60–95%. The sorption efficiency of Pb ions was found to be almost independent of pH. The experimental results obtained with mine water samples indicate that alkaline solutions have the highest sorption efficiency, with pH ≥ 7, which is attributed to the solubility of the agent. Full article
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20 pages, 4676 KiB  
Article
Adsorption of Pb2+ and Cd2+ from Aqueous Solutions by Porous Carbon Foam Derived from Biomass Phenolic Resin
by Jianwei Ling, Yu Gao, Ruiling Wang, Shiyu Lu, Xuemei Li, Shouqing Liu and Jianxiang Liu
Int. J. Mol. Sci. 2025, 26(15), 7302; https://doi.org/10.3390/ijms26157302 - 28 Jul 2025
Viewed by 199
Abstract
Due to its lightweight and superior adsorption properties, carbon foam is frequently employed for the removal of heavy metal pollutants from aqueous solutions. In this study, a novel modified carbon foam (M-CF) was successfully synthesized for the effective removal of Pb2+ and [...] Read more.
Due to its lightweight and superior adsorption properties, carbon foam is frequently employed for the removal of heavy metal pollutants from aqueous solutions. In this study, a novel modified carbon foam (M-CF) was successfully synthesized for the effective removal of Pb2+ and Cd2+ from water. The synthesis involved partially substituting phenol with the liquefaction product of bamboo powder, followed by modification with a silane coupling agent (KH560) and foaming with n-hexane-loaded activated carbon (H/AC). The prepared carbon foam was comprehensively characterized, and its adsorption performance and mechanism for Pb2+ and Cd2+ in aqueous solution were investigated. The results showed that M-CF possessed a uniform and well-developed spherical pore structure and demonstrated excellent removal capacity for Cd2+ and Pb2+. The adsorption process conformed to the Sips isotherm model and the pseudo-second-order kinetic equation, with maximum adsorption capacities of 22.15 mg·g−1 and 61.59 mg·g−1 for Cd2+ and Pb2+, respectively. Mechanistic analysis revealed that the removal of Cd2+ and Pb2+ was a result of the synergistic effect of physisorption and chemisorption, accompanied by complexation. Furthermore, precipitates formed during the adsorption process were found to be mainly composed of hydroxides, carbonates, and PbS. This research demonstrates the efficacy of carbon foam prepared from bamboo powder waste as a partial phenol substitute for the efficient removal of Pb2+ and Cd2+ from water, thus expanding the preparation pathways for novel heavy metal adsorption materials. Full article
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18 pages, 2652 KiB  
Article
The Use of a Composite of Modified Construction Aggregate and Activated Carbon for the Treatment of Groundwater Contaminated with Heavy Metals and Chlorides
by Katarzyna Pawluk, Marzena Lendo-Siwicka, Grzegorz Wrzesiński, Sylwia Szymanek and Osazuwa Young Osawaru
Materials 2025, 18(15), 3437; https://doi.org/10.3390/ma18153437 - 22 Jul 2025
Viewed by 220
Abstract
The treatment of contaminants from road infrastructure poses significant challenges due to their variable composition and the high concentrations of chloride ions, heavy metals, and oil-derived substances. Traditional methods for protecting groundwater environments are often insufficient. A promising alternative is permeable reactive barrier [...] Read more.
The treatment of contaminants from road infrastructure poses significant challenges due to their variable composition and the high concentrations of chloride ions, heavy metals, and oil-derived substances. Traditional methods for protecting groundwater environments are often insufficient. A promising alternative is permeable reactive barrier (PRB) technology, which utilizes recycled materials and construction waste as reactive components within the treatment zone of the ground. This paper delves into the potential of employing a composite (MIX) consisting of modified construction aggregate (as recycled material) and activated carbon (example of reactive material) to address environmental contamination from a mixture of heavy metals and chloride. The research involved chemical modifications of the road aggregate, activated carbon, and their composite, followed by laboratory tests in glass reactors and non-flow batch tests to evaluate the kinetics and chemical equilibrium of the reactions. The adsorption process was stable and conformed to the pseudo-second-order kinetics and Langmuir, Toth, and Redlich–Peterson isotherm models. Studies using MIX from a heavy metal model solution showed that monolayer adsorption was a key mechanism for removing heavy metals, with strong fits to the Langmuir (R2 > 0.80) and Freundlich models, and optimal efficiencies for Cd and Ni (R2 > 0.90). The best fit, at Cd, Cu, Ni = 0.96, however, was with the Redlich–Peterson isotherm, indicating a mix of physical and chemical adsorption on heterogeneous surfaces. The Toth model was significant for all analytes, fitting Cl and Cd well and Pb and Zn moderately. The modifications made to the composite significantly enhanced its effectiveness in removing the contaminant mixture. The test results demonstrated an average reduction of chloride by 85%, along with substantial removals of heavy metals: lead (Pb) by 90%, cadmium (Cd) by 86%, nickel (Ni) by 85%, copper (Cu) by 81%, and zinc (Zn) by 79%. Further research should focus on the removal of other contaminants and the optimization of magnesium oxide (MgO) dosage. Full article
(This article belongs to the Special Issue Recovered or Recycled Materials for Composites and Other Materials)
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28 pages, 3926 KiB  
Article
Could the Presence of Ferrihydrite in a Riverbed Impacted by Mining Leachates Be Linked to a Reduction in Contamination and Health Indexes?
by Asunción Guadalupe Morales-Mendoza, Ana Karen Ivanna Flores-Trujillo, Luz María Del-Razo, Betsy Anaid Peña-Ocaña, Fanis Missirlis and Refugio Rodríguez-Vázquez
Water 2025, 17(15), 2167; https://doi.org/10.3390/w17152167 - 22 Jul 2025
Viewed by 347
Abstract
Taxco de Alarcón (Mexico) has been affected by mining activities and the presence of potentially toxic elements (PTEs). In this study, water samples from the Acamixtla, Taxco, and San Juan rivers were analyzed using Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES) to determine [...] Read more.
Taxco de Alarcón (Mexico) has been affected by mining activities and the presence of potentially toxic elements (PTEs). In this study, water samples from the Acamixtla, Taxco, and San Juan rivers were analyzed using Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES) to determine PTE concentrations. Statistical analyses included principal component analysis, Pearson’s correlation, the Pollution Index, and a Health Risk Assessment. Additionally, solid samples from the San Juan River with leachate from the “La Guadalupana” Mine (RSJMG S2.3) were characterized using Fourier Transform Infrared Spectroscopy (FTIR) and Scanning Electron Microscopy (SEM). Identified PTEs included As, Cr, Ni, Zn, Fe, Mn, Cu, Cd, Pb, Se, and Li. Principal component analysis explained 94.8% of the data variance, and Pearson’s correlation revealed significant associations (p < 0.05) among Fe, As, Cu, Cd, Pb, and Zn. The RSJMG S2.3 site exhibited the highest Pollution Index value (8491.56) and the highest health exposure risks. Lower contamination levels at other sites may be attributed to the complexation of PTEs with ferrihydrite, which was identified in the RSJMG S2.3 site through microscopy and infrared analyses. These findings suggest that the in situ formation of ferrihydrite may enhance the adsorption of PTEs, thereby mitigating environmental contamination and potential health risks. Full article
(This article belongs to the Section Water Quality and Contamination)
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23 pages, 6122 KiB  
Article
Theoretical DFT Analysis of a Polyacrylamide/Amylose Copolymer for the Removal of Cd(II), Hg(II), and Pb(II) from Aqueous Solutions
by Joaquin Hernandez-Fernandez, Yuly Maldonado-Morales, Rafael Gonzalez-Cuello, Ángel Villabona-Ortíz and Rodrigo Ortega-Toro
Polymers 2025, 17(14), 1943; https://doi.org/10.3390/polym17141943 - 16 Jul 2025
Viewed by 343
Abstract
This study theoretically investigates the potential of a polyacrylamide copolymerized with amylose, a primary component of starch, to evaluate its efficiency in removing heavy metals from industrial wastewater. This material concept seeks to combine the high adsorption capacity of polyacrylamide with the low [...] Read more.
This study theoretically investigates the potential of a polyacrylamide copolymerized with amylose, a primary component of starch, to evaluate its efficiency in removing heavy metals from industrial wastewater. This material concept seeks to combine the high adsorption capacity of polyacrylamide with the low cost and biodegradability of starch, ultimately aiming to offer an economical, efficient, and sustainable alternative for wastewater treatment. To this end, a computational model based on density functional theory (DFT) was developed, utilizing the B3LYP functional with the 6-311++G(d,p) basis set, a widely recognized combination that strikes a balance between accuracy and computational cost. The interactions between an acrylamide-amylose (AM/Amy) polymer matrix, as well as the individual polymers (AM and Amy), and the metal ions Pb, Hg, and Cd in their hexahydrated form (M·6H2O) were analyzed. This modeling approach, where M represents any of these metals, simulates a realistic aqueous environment around the metal ion. Molecular geometries were optimized, and key parameters such as total energy, dipole moment, frontier molecular orbital (HOMO-LUMO) energy levels, and Density of States (DOS) graphs were calculated to characterize the stability and electronic reactivity of the molecules. The results indicate that this proposed copolymer, through its favorable electronic properties, exhibits a high adsorption capacity for metal ions such as Pb and Cd, positioning it as a promising material for environmental applications. Full article
(This article belongs to the Special Issue Functional Polymer Materials for Efficient Adsorption of Pollutants)
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19 pages, 2991 KiB  
Article
Reassessment of Heavy Metal Adsorption Performance in Halloysite Clay Nanotubes: Geographical Variation and Structure–Activity Relationship
by Ying Li, Xingzhong Yuan, Xiuying Wei and Yao Long
Minerals 2025, 15(7), 739; https://doi.org/10.3390/min15070739 - 15 Jul 2025
Viewed by 307
Abstract
Halloysite nanotubes, a naturally occurring nanomaterial with a unique tubular morphology, have shown considerable potential for heavy metal remediation. However, significant inconsistencies in the reported maximum adsorption capacities (qmax) for heavy metal ions—such as Pb2+, which ranges from [...] Read more.
Halloysite nanotubes, a naturally occurring nanomaterial with a unique tubular morphology, have shown considerable potential for heavy metal remediation. However, significant inconsistencies in the reported maximum adsorption capacities (qmax) for heavy metal ions—such as Pb2+, which ranges from 7.5 to 84.0 mg/g with a coefficient of variation (CV) of 68%—have severely hindered both scientific understanding and practical application of this promising material. To address this critical knowledge gap, we conducted a reassessment using carefully selected halloysite specimens from three geologically distinct deposits (Utah, USA; Henan and Yunnan, China). Under rigorously controlled experimental conditions, we precisely quantified the adsorption capacities of halloysite for Cd2+, Zn2+, and Pb2+. Through an integrated multi-technique characterization approach involving XRF, XRD, FTIR, TEM, and BET analyses, we identified two fundamental crystallochemical parameters that govern the adsorption performance of halloysite: the degree of lattice substitution and the density of surface hydroxyl groups. Our findings reveal that optimal heavy metal adsorption occurs in halloysite with lower lattice substitution and higher surface hydroxyl density. This work not only provides a reliable range of adsorption capacities for halloysite but, more importantly, establishes a scientific foundation for optimizing the application of halloysite in heavy metal remediation. Full article
(This article belongs to the Section Clays and Engineered Mineral Materials)
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14 pages, 2683 KiB  
Article
Study on the Adsorption Behavior of a Cellulose Nanofibril/Tannic Acid/Polyvinyl Alcohol Aerogel for Cu(II), Cd(II), and Pb(II) Heavy Metal Ions
by Xuejin Zhang, Yulong Tian, Huanhuan Chen, Ying Liu, Shuaichuang Han, Minmin Chang, Jingshun Zhuang and Qingzhi Ma
Nanomaterials 2025, 15(14), 1063; https://doi.org/10.3390/nano15141063 - 9 Jul 2025
Viewed by 320
Abstract
Nanocellulose-based composite aerogels have the advantages of high porosity, biodegradability, and biocompatibility, with wide applications in many fields, such as adsorption, separation, energy storage, and heat insulation. In this study, a nanocellulose-based composite aerogel (NCA) was prepared using the one-pot method with cellulose [...] Read more.
Nanocellulose-based composite aerogels have the advantages of high porosity, biodegradability, and biocompatibility, with wide applications in many fields, such as adsorption, separation, energy storage, and heat insulation. In this study, a nanocellulose-based composite aerogel (NCA) was prepared using the one-pot method with cellulose nanofibrils (CNFs), tannic acid (TA), and polyvinyl alcohol (PVA) as raw materials. The adsorption behaviors of Pb2+, Cd2+, and Cu2+ were also studied. FT-IR analysis confirmed that TA successfully solidified on the nanocellulose, while SEM analysis revealed that the prepared NCA exhibited significantly higher porosity compared with the cellulose nanofibril-only aerogel. The results of the adsorption experiment demonstrated that the adsorption behavior of heavy metal ions using the prepared NCA followed pseudo-second-order kinetics. The adsorption isotherms fit well with the Langmuir adsorption model, indicating that the process of aerogels adsorbing heavy metal ions is that of monolayer adsorption. Under conditions of pH 6 and an initial heavy metal ion concentration of 100 mg/L, the maximum adsorption capacity calculated for the prepared NCA was up to 196.850 mg/g, 181.488 mg/g, and 151.515 mg/g for Cu2+, Cd2+, and Pb2+, respectively. Furthermore, the prepared NCA exhibited excellent reusability, with more than 90% efficiency retained after three cycles. NCAs have the potential to become an efficient material for absorbing heavy metal ions in water. Full article
(This article belongs to the Section Nanocomposite Materials)
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18 pages, 5852 KiB  
Article
Spatial Distribution of Heavy Metals in the Water of Tequesquitengo Lake, Morelos, Mexico, and Their Biosorption by Pectin
by S. Viridiana Vargas-Solano, Y. Yelitza Lizcano-Delgado, Francisco Rodríguez-González, Julio A. Saldivar-Calvo, Rita Martínez-Velarde, Alex Osorio-Ruiz, María Luisa Corona Rangel and Sandra S. Morales-García
Water 2025, 17(14), 2050; https://doi.org/10.3390/w17142050 - 8 Jul 2025
Viewed by 322
Abstract
In this study, the presence of heavy metals (HMs) is determined to assess surface water contamination; biosorbent materials are also used to remove them and thus improve their quality. The objective of this work was to study the spatial distribution of HMs in [...] Read more.
In this study, the presence of heavy metals (HMs) is determined to assess surface water contamination; biosorbent materials are also used to remove them and thus improve their quality. The objective of this work was to study the spatial distribution of HMs in water samples from Tequesquitengo Lake, Morelos, Mexico; pectin was also used for HM biosorption. For this, fifteen water samples were collected from the central and peripheral zones of the lake; HMs such as Cd, Co, Cr, Cu, Fe, Mn, Ni, Pb, Zn, As, and Hg were identified and quantified by atomic absorption spectroscopy (AAS). The metal evaluation index (HEI) was calculated, as well as the percentage of HM removal with pectin. The water samples presented high concentrations of Pb, Cr, and Mn in contrast to the other HMs studied. Furthermore, these showed high concentrations (161.2, 85.2, and 65.6 µg/L, respectively) in the peripheral zone. Therefore, these values exceed the permissible limit for human consumption, except for Mn. The HEI value indicated that the lake water exhibits low contamination. After the adsorption of HMs with pectin, Cr (100%), Ni (83%) and Cd (37%) were removed, reducing the total concentration of HMs in the water in all samples. Full article
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18 pages, 2180 KiB  
Article
Novel Magnetically Recoverable Amino-Functionalized MIL-101(Fe) Composite with Enhanced Adsorption Capacity for Pb(II) and Cd(II) Ions
by Claudia Maria Simonescu, Daniela C. Culita, Gabriela Marinescu, Irina Atkinson, Virgil Marinescu, Ovidiu Oprea and Nicolae Stanica
Molecules 2025, 30(13), 2879; https://doi.org/10.3390/molecules30132879 - 7 Jul 2025
Viewed by 324
Abstract
In this study, we report the synthesis and characterization of a novel NH2-MIL-101(Fe) magnetic composite, developed via in situ formation of NH2-MIL-101(Fe) in the presence of Fe3O4 nanoparticles embedded within a chloropropyl-modified mesoporous silica layer. This [...] Read more.
In this study, we report the synthesis and characterization of a novel NH2-MIL-101(Fe) magnetic composite, developed via in situ formation of NH2-MIL-101(Fe) in the presence of Fe3O4 nanoparticles embedded within a chloropropyl-modified mesoporous silica layer. This hybrid composite retains the high adsorption capacity of NH2-MIL-101(Fe) while benefiting from the easy magnetic separation enabled by Fe3O4 nanoparticles. The mesoporous silica forms a protective porous coating around the magnetic nanoparticles, significantly enhancing its chemical stability and preventing clumping. Beyond protection, the mesoporous silica layer provides a high-surface-area scaffold that promotes the uniform in situ growth of NH2-MIL-101(Fe). Functionalization of the silica surface with chloride groups enables strong electrostatic interactions between the magnetic component and metal organic framework (MOF), ensuring a homogeneous and stable hybrid structure. The new composite’s capacity to remove Pb(II) and Cd(II) ions from aqueous solutions was systematically investigated. The adsorption data showed a good fit with the Langmuir isotherm model for both ions, the maximum adsorption capacities calculated being 214.6 mg g−1 for Pb(II) and 181.6 mg g−1 Cd(II). Furthermore, the kinetic behavior of the adsorption process was accurately described by the pseudo-second-order model. These findings confirm the effectiveness of this composite for the removal of Pb(II) and Cd(II) ions from aqueous solutions, demonstrating its potential as an efficient material for environmental remediation. The combination of magnetic recovery, high adsorption capacity, and stability makes this novel composite a promising candidate for heavy metal removal applications in water treatment processes. Full article
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16 pages, 1925 KiB  
Article
Simulation of Pb(II) and Ni(II) Adsorption in a Packed Column: Effects of Bed Height, Flow Rate, and Initial Concentration on Performance Metrics
by Candelaria Tejada-Tovar, Ángel Villabona-Ortíz, Ángel Gonzalez-Delgado, Rodrigo Ortega-Toro and Sebastián Ortega-Puente
Processes 2025, 13(7), 2141; https://doi.org/10.3390/pr13072141 - 5 Jul 2025
Viewed by 330
Abstract
Numerous studies have been conducted employing various techniques to remove pollutants from water bodies. Among these techniques, adsorption a surface phenomenon that utilises adsorbents derived from agricultural residues has shown considerable potential for the removal of contaminants such as heavy metals. However, most [...] Read more.
Numerous studies have been conducted employing various techniques to remove pollutants from water bodies. Among these techniques, adsorption a surface phenomenon that utilises adsorbents derived from agricultural residues has shown considerable potential for the removal of contaminants such as heavy metals. However, most of these investigations have been carried out at the laboratory scale, with limited efforts directed towards predicting the performance of these systems at an industrial level. Accordingly, the present study aims to model a packed bed column at industrial scale for the removal of Pb(II) and Ni(II) ions from aqueous solutions, employing biomass derived from oil palm residues as the adsorbent material. To achieve this, Aspen Adsorption was used as a modelling and simulation tool to evaluate the impact of bed height, inlet flow rate, and initial concentration through a parametric assessment. This evaluation incorporated the Freundlich, Langmuir, and Langmuir–Freundlich isotherm models in conjunction with the Linear Driving Force (LDF) kinetic model. The results indicated that the optimal operating parameters included a column height of 5 m, a flow rate of 250 m3/day, and an initial metal concentration of 5000 mg/L. Moreover, all models demonstrated removal efficiencies of up to 94.6% for both Pb(II) and Ni(II). An increase in bed height resulted in longer breakthrough and saturation times but led to a reduction in adsorption efficiency. Conversely, higher flow rates shortened these times yet enhanced efficiency. These findings underscore the potential of computational modelling tools as predictive instruments for evaluating the performance of adsorption systems at an industrial scale. Full article
(This article belongs to the Special Issue Separation Processes for Environmental Preservation)
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20 pages, 7908 KiB  
Article
DFT Study of PVA Biocomposite/Oyster Shell (CaCO3) for the Removal of Heavy Metals from Wastewater
by Jose Alfonso Prieto Palomo, Juan Esteban Herrera Zabala and Joaquín Alejandro Hernández Fernández
J. Compos. Sci. 2025, 9(7), 340; https://doi.org/10.3390/jcs9070340 - 1 Jul 2025
Viewed by 357
Abstract
The persistent contamination of aquatic environments by heavy metals, particularly Pb2+, Cd2+, and Cu2+, poses a serious global threat due to their toxicity, persistence, and bioaccumulative behavior. In response, low-cost and eco-friendly adsorbents are being explored, among which [...] Read more.
The persistent contamination of aquatic environments by heavy metals, particularly Pb2+, Cd2+, and Cu2+, poses a serious global threat due to their toxicity, persistence, and bioaccumulative behavior. In response, low-cost and eco-friendly adsorbents are being explored, among which CaCO3-based biocomposites derived from mollusk shells have shown exceptional performance. In this study, a hybrid biocomposite composed of poly(vinyl alcohol) (PVA) and oyster shell-derived CaCO3 was computationally investigated using Density Functional Theory (DFT) to elucidate the electronic and structural basis for its high metal-removal efficiency. Calculations were performed at the B3LYP/6-311++G(d,p), M05-2X/6-311+G(d,p), and M06-2X/6-311++G(d,p) levels using GAUSSIAN 16. Among them, B3LYP was identified as the most balanced in terms of accuracy and computational cost. The hybridization with CaCO3 reduced the HOMO-LUMO gap by 20% and doubled the dipole moment (7.65 Debye), increasing the composite’s polarity and reactivity. Upon chelation with metal ions, the gap further dropped to as low as 0.029 eV (Cd2+), while the dipole moment rose to 17.06 Debye (Pb2+), signaling enhanced charge separation and stronger electrostatic interactions. Electrostatic potential maps revealed high nucleophilicity at carbonate oxygens and reinforced electrophilic fields around the hydrated metal centers, correlating with the affinity trend Cu2+ > Cd2+ > Pb2+. Fukui function analysis indicated a redistribution of reactive sites, with carbonate oxygens acting as ambiphilic centers suitable for multidentate coordination. Natural Bond Orbital (NBO) analysis confirmed the presence of highly nucleophilic lone pairs and weakened bonding orbitals, enabling flexible adsorption dynamics. Furthermore, NCI/RDG analysis highlighted attractive noncovalent interactions with Cu2+ and Pb2+, while FT-IR simulations demonstrated the formation of hydrogen bonding (O–H···O=C) and Ca2+···O coordination bridges between phases. Full article
(This article belongs to the Special Issue Sustainable Biocomposites, 3rd Edition)
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25 pages, 6926 KiB  
Article
Spatial Distribution of Cadmium in Avocado-Cultivated Soils of Peru: Influence of Parent Material, Exchangeable Cations, and Trace Elements
by Richard Solórzano, Rigel Llerena, Sharon Mejía, Juancarlos Cruz and Kenyi Quispe
Agriculture 2025, 15(13), 1413; https://doi.org/10.3390/agriculture15131413 - 30 Jun 2025
Viewed by 1167
Abstract
Potentially toxic elements such as cadmium (Cd) in agricultural soils represent a global concern due to their toxicity and potential accumulation in the food chain. However, our understanding of cadmium’s complex sources and the mechanisms controlling its spatial distribution across diverse edaphic and [...] Read more.
Potentially toxic elements such as cadmium (Cd) in agricultural soils represent a global concern due to their toxicity and potential accumulation in the food chain. However, our understanding of cadmium’s complex sources and the mechanisms controlling its spatial distribution across diverse edaphic and geological contexts remains limited, particularly in underexplored agricultural regions. Our study aimed to assess the total accumulated Cd content in soils under avocado cultivation and its association with edaphic, geochemical, and geomorphological variables. To this end, we considered the total concentrations of other metals and explored their associations to gain a better understanding of Cd’s spatial distribution. We analyzed 26 physicochemical properties, the total concentrations of 22 elements (including heavy and trace metals such as As, Ba, Cr, Cu, Hg, Ni, Pb, Sb, Se, Sr, Tl, V, and Zn and major elements such as Al, Ca, Fe, K, Mg, and Na), and six geospatial variables in 410 soil samples collected from various avocado-growing regions in Peru in order to identity potential associations that could help explain the spatial patterns of Cd. For data analysis, we applied (1) univariate statistics (skewness, kurtosis); (2) multivariate methods such as Spearman correlations and principal component analysis (PCA); (3) spatial modeling using the Geodetector tool; and (4) non-parametric testing (Kruskal–Wallis test with Dunn’s post hoc test). Our results indicated (1) the presence of hotspots with Cd concentrations exceeding 3 mg·kg−1, displaying a leptokurtic distribution (skewness = 7.3); (2) dominant accumulation mechanisms involving co-adsorption and cation competition (Na+, Ca2+), as well as geogenic co-accumulation with Zn and Pb; and (3) significantly higher Cd concentrations in Leptosols derived from Cretaceous intermediate igneous rocks (diorites/tonalites), averaging 1.33 mg kg−1 compared to 0.20 mg·kg−1 in alluvial soils (p < 0.0001). The factors with the greatest explanatory power (q > 15%, Geodetector) were the Zn content, parent material, geological age, and soil taxonomic classification. These findings provide edaphogenetic insights that can inform soil cadmium (Cd) management strategies, including recommendations to avoid establishing new plantations in areas with a high risk of Cd accumulation. Such approaches can enhance the efficiency of mitigation programs and reduce the risks to export markets. Full article
(This article belongs to the Section Agricultural Soils)
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15 pages, 2035 KiB  
Article
Synthesis and Application of FeMg-Modified Hydrochar for Efficient Removal of Lead Ions from Aqueous Solution
by Jelena Petrović, Marija Koprivica, Marija Ercegović, Marija Simić, Jelena Dimitrijević, Mladen Bugarčić and Snežana Trifunović
Processes 2025, 13(7), 2060; https://doi.org/10.3390/pr13072060 - 29 Jun 2025
Viewed by 387
Abstract
This study explores the utilization of waste grape pomace-derived hydrochar as an efficient adsorbent for lead (Pb2+) removal from aqueous solutions. Hydrochar was produced via hydrothermal carbonization (HTC) at 220 °C, followed by doping with magnesium and iron salts, and subsequent [...] Read more.
This study explores the utilization of waste grape pomace-derived hydrochar as an efficient adsorbent for lead (Pb2+) removal from aqueous solutions. Hydrochar was produced via hydrothermal carbonization (HTC) at 220 °C, followed by doping with magnesium and iron salts, and subsequent pyrolysis at 300 °C to obtain Fe/Mg-pyro-hydrochar (FeMg-PHC). The material’s structural and morphological changes after Pb2+ adsorption were examined using FTIR. FTIR revealed chemisorption and ion exchange as key mechanisms, shown by decreased hydroxyl, carbonyl, and metal–oxygen peaks after Pb2+ adsorption. Adsorption tests under varying pH, contact time, and initial Pb2+ concentrations revealed optimal removal at pH 5. Kinetic modeling indicated that the process follows a pseudo-second-order model, suggesting chemisorption as the dominant mechanism. Isotherm analysis showed that the Sips model best describes the equilibrium, with a maximum theoretical adsorption capacity of 157.24 mg/g. Overall, the simple two-step synthesis—HTC followed by pyrolysis—combined with metal doping yields a highly effective and sustainable adsorbent for Pb2+ ion removal from wastewater. Full article
(This article belongs to the Section Chemical Processes and Systems)
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20 pages, 2156 KiB  
Article
Efficient Removal of Toxic Heavy Metals on Kaolinite-Based Clay: Adsorption Characteristics, Mechanism and Applicability Perspectives
by Bianca-Elena Azanfire, Dumitru Bulgariu, Nicanor Cimpoeşu and Laura Bulgariu
Water 2025, 17(13), 1938; https://doi.org/10.3390/w17131938 - 28 Jun 2025
Viewed by 417
Abstract
In this study, kaolinite-based clay (Ka-Clay) was used as an adsorbent for the efficient removal of Pb(II), Cd(II) and Hg(II) ions from aqueous media. The selection of Pb(II), Cd(II) and Hg(II) ions for experimental studies took into account their high toxicity, while the [...] Read more.
In this study, kaolinite-based clay (Ka-Clay) was used as an adsorbent for the efficient removal of Pb(II), Cd(II) and Hg(II) ions from aqueous media. The selection of Pb(II), Cd(II) and Hg(II) ions for experimental studies took into account their high toxicity, while the choice of Ka-Clay, the ease of preparation and high availability of this material were the most important arguments. Ka-Clay exhibits high adsorption performance, with removal percents over 98% for Pb(II) and 93% for Cd(II), even at high concentrations of metal ions (over 150 mg/L, pH = 6.5, 4 g adsorbent/L, 21 ± 1 °C). For Hg(II) ions, the adsorption percent does not exceed 55%, and this moderate value is mainly due to the significant change in pH. The adsorption behavior was in accordance with the Langmuir model (R2 > 0.95) and the pseudo-second order kinetic model (R2 > 0.99), indicating an adsorption process that occurs mainly through chemical interactions at the adsorbent surface between the metal ions and the functional groups. Adsorption processes are spontaneous (ΔG = −8.66 ÷ −15.76 kJ/mol) and endothermic (ΔH = 7.09 ÷ 21.81 kJ/mol), and the adsorption mechanism is the results of elementary processes of electrostatic attraction, ion exchange and superficial complexation. The insignificant effect of other ions (Ca(II), Mg(II), Na(I), K(I)) present in real wastewater samples as well as the desorption behavior of exhausted adsorbent highlight the practical utility of this adsorbent on a large scale. The experimental results included in this study suggest that Ka-Clay can be used as a promising adsorbent for the removal of high concentrations of toxic heavy metals with low cost and high efficiency, and this can contribute to the design of a sustainable wastewater treatment method. Full article
(This article belongs to the Special Issue Advanced Adsorption Technology for Water and Wastewater Treatment)
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