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BACKGROUND: Copper is a heavy metal that is widely available in nature and has attracted people's attention because of its toxicity and difficult biodegradability. Using modified montmorillonite to adsorb copper ions (Cu2+) was widely adopted because of its simple operation, high efficiency, and easy availability. RESULTS: Na‐montmorillonite (Na‐Mt) was modified through a Gemini surfactant (containing four ammonium cations) to explore the adsorption capacity for Cu2+ in aqueous media. The resulting product is called G‐Mt. FT‐IR XRDBET results indicated that Gemini surfactant has significantly intercalated into the montmorillonite interlayers. The results ofbatch adsorption experiments presented that the amount of adsorbed (qe) depend on pH value and qe (G‐Mt) can reach to 29.30 mg/g, which was greater than that of Na‐Mt (25.30 mg/g) when pH is 6.0 and initial Cu2+ concentration is 75 mg/L. The experimental data matched well with Langmuir isotherm. The thermodynamic analysis implied that adsorption of Cu2+ was endothermic and a spontaneous process. Molecular dynamics (MD) models were carried out to investigate the microstructure and kinetic information of Gemini cations in the interlayer of G‐Mt. The results elucidated that the distribution and interaction characteristic of ammonium cations of Gemini surfactant including four ammonium cations were completely different from that of the quaternary ammonium salts containing asingle ammonium cation. CONCLUSION: Generally, considering the comprehensive performances, polyamine Gemini surfactant to modify montmorillonite can improve its ability to adsorb Cu2+. The micro environment in the interlayer space and adsorption properties of G‐Mt on Cu2+, which will improve the potential utilization of G‐Mt in soil remediation or wastewater treatment. © 2019 Society of Chemical Industry [ABSTRACT FROM AUTHOR]

Amino trimethylposphonate(ATMP) functionalized HAP were synthesized with different ATMP addition (0, 5%, 10%, 15%) and the adsorption performance towards Pb2+ and Cd2+ were studied in an aqueous solution. Under the optimum condition, HAP with ATMP addition of 10% (10AT-HAP) displayed the most efficient adsorption performance with the adsorption capacity of 1458.79 mg/g and 321.26 mg/g towards Pb2+ and Cd2+, respectively, which improved 76% and 92% than that of the artificially prepared HAP in the laboratory, respectively. For both heavy metal ions, the adsorption mechanism also included ion exchange and surface complexation, in which the surface complexation played a predominant role. In addition, XRD showed that a new crystal phase was formed after Pb2+ adsorption, while no new phase appeared after Cd2+ adsorption, indicating that the adsorption mechanism of Pb2+ involved dissolution-precipitation. The fitting results of adsorption isotherm and kinetics showed that the adsorption of Pb2+ and Cd2+ on HAP and 10AT-HAP were well fitted by the Langmuir isotherm model and Pseudo-second model. Moreover, Multiwfn wavefunction program based on density functional theory (DFT) was applied to deeply probe and vividly visualize the interaction sites, interaction types, interaction strength and the essence of interactions between HAP and ATMP or ATMP-HAP composite and heavy metal ions. [Display omitted] • The adsorption capacity of 10AT-HAP on Pb2+ and Cd2+ reached 1458.79 and 321.26 mg/g. • The adsorption mechanisms were revealed by experiment and Multiwfn program. • ATMP formed ternary complex with HAP and heavy metal ions. • The oxygen atoms of the phosphate groups of ATMP played a major complexation role. [ABSTRACT FROM AUTHOR]

MoS 2 /montmorillonite (MoS 2 /Mt) composite was successfully synthesized through a simple hydrothermal method, and its adsorption performance for two emerging contaminants-atenolol (ATE) and acebutolol (ACE) was researched. The batch experiments revealed that the adsorption process can be described by the Pseudo-second order model and Langmuir model, and the adsorption capacity of MoS 2 /Mt, MoS 2 and Mt for ATE were 132.08 mg/g, 60.68 mg/g and 74.23 mg/g, for ACE were 113.82 mg/g, 33.01 mg/g and 36.05 mg/g, respectively. Besides, Fourier-transform infrared spectroscopy (FTIR), BET specific surface area measurement and X-ray photoelectron spectroscopy (XPS) were also employed to analyze the adsorption mechanism. Moreover, quantitative molecular surface analysis and weak intermolecular interaction analysis with independent gradient model were combined to probe the microscopic interaction between the adsorbent and adsorbate. The results indicated the interactions included hydrogen bonding and vdW interaction. Mt and MoS 2 interacted more strongly with ATE than ACE, which revealed the reason MoS 2 /Mt, Mt and MoS 2 possessed higher adsorption capacity for ATE. [Display omitted] • MoS 2 /Mt composite was successfully synthesized. • Compared with MoS 2 and MT, MoS 2 /Mt has better adsorption capacity for ATE and ACE. • Adsorption capacity of MoS 2 /Mt composite for ATE is larger than that for ACE. • The adsorption of ATE and ACE on MoS 2 /Mt was fitted to the Langmuir model. • Interactions of MoS 2 /Mt with ATE or ACE include hydrogen bonding and vdW interaction. [ABSTRACT FROM AUTHOR]

• Surface grafted HEDP-HAP composite was applied to the removal of Pb2+ and Cu2+. • The maximum uptake amount of Pb2+ and Cu2+ was 1521 mg/g and 168.9 mg/g, respectively. • Quantitative molecular surface analysis was applied to predict the active sites. • Becke surface analysis was implemented to reveal the H-bond between HEDP2− and HAP. • IGM and VMD were performed to visualize the interaction among different fragments. A simple hydrothermal method was employed to prepare the surface grafted 1-hydroxyethylidene-1,1-diphosphonic acid-hydroxyapatite (HEDP-HAP) composites, which were termed as 0.2HEDP-HAP, 0.5HEDP-HAP and 1HEDP-HAP respectively, according to the HEDP content. Adsorption experiments showed that the maximum adsorption capacity of 0.5HEDP-HAP for Cu2+ reached 168.9 mg/g, which was 4.19 times that of HAP, while the maximum adsorption capacity of 1HEDP-HAP for Pb2+ was as high as 1521 mg/g, which was approximately 10 times that of HAP. For the first time, the interaction mechanism of HEDP with HAP, or HEDP-HAP composite with the two heavy metal ions was illustrated by the combination of quantum chemistry (QC) calculation, quantitative analysis of molecular surface, Becke surface analysis and Independent Gradient Model (IGM) method. The active reaction sites, the types, relative strength and essence of the interactions were revealed based on the visual analysis of interactions. The results demonstrated that the phosphonic acid group (PO 3 H−) of HEDP2- can form hydrogen bonds with the phosphate group (PO 4 3-) and the hydroxyl group (OH) of HAP. The oxygen atom of PO 3 H- provided lone pair electrons to form chelate with Ca2+ of HAP, which resulted in the strong affinity of HEDP with HAP. Moreover, the significant improvements of uptake of surface grafted HEDP-HAP for Cu2+ and Pb2+ were due to the formation of the ternary surface complexes. [ABSTRACT FROM AUTHOR]

• AL-HAP was synthesized and used to remove heavy metals from wastewater firstly. • AL-HAP had a huge improvement on the adsorption capacity to Pb2+, Cu2+ and Cd2+. • DFT, HOMO, ESP and IGM were firstly applied to explore the properties of AL-HAP. • AL and metal ions form a ternary complex with HAP to improve removal of metal ions. • There were ionic bond, hydrogen bonds and van der Waals interactions. In this paper, a new nanobiomaterial, alendronate hydroxyapatite (AL-HAP), was synthesized by the conventional co-precipitation method with alendronate (AL) as dopant, and applied in the removal of heavy metal contaminants for the first time. The characterization results showed that the crystallinity of the AL-HAP nanocomposite biomaterials after doping has been greatly deteriorated, and the pore volume and pore size increased. When the doping amount of AL was 10 %, the maximum adsorption capacity of AL-HAP for Pb2+, Cd2+ and Cu2+ can reach 1431.8, 469 and 226.6 mg/g, respectively, which was much higher than that reported in other literature. Meanwhile, the adsorption mechanism of AL-HAP for heavy metal ions was discussed from both the views of experimental and Multiwfn program theoretical calculation based on density functional theory (DFT). Quantitative molecular surface analysis was carried out for the first time to study the minimum points and the positions of electrostatic potential (ESP) and average local ionization energy(ALIE), as well as the exact values, giving more accurate and reliable analysis conclusions for the reaction sites and binding mode. In addition, the independent gradient model (IGM) method was also firstly applied to investigate the interactions between AL and HAP or AL-HAP nanocomposite with metal ions. AL-HAP is a potential adsorption material for heavy metal wastewater treatment and soil remediation because of its advantages such as convenient synthesis, excellent adsorption performance and no secondary pollution. [ABSTRACT FROM AUTHOR]

The corresponding adsorption mechanism of the adsorbent in the process of adsorbing phosphate. As shown, three adsorption mechanisms of the adsorbent in the process of adsorbing phosphate: 1: The combination of PO 4 3− and La3+ produces LaPO 4 with smaller Ksp. 2: H 2 PO 4 − and HPO 4 2− enters the interlayer through a substitution reaction with OH− between the LDH layers to realize the adsorption of phosphate. 3: The electrostatic mutual attraction between quercetin and phosphate realizes the adsorption of phosphate. [Display omitted] Severe water eutrophication due to large releases of phosphorus has become a worldwide environmental problem. Adsorption active sites is less of traditional adsorbents in the phosphorus removal process resulting in low removal efficiency, so the new high-efficiency phosphorus removal adsorbents become an effective way to solve the problem. In this work, quercetin modified MnFe layered double hydrotalcite three-dimensional composites structures encapsulated by lanthanum (La(III)) nanoparticles (QLa@MnFe-LDH) were successfully prepared by a classical hydrothermal method. The results of the adsorption experiments show that La(III) nanosphere-encapsulated MnFe-LDH provides a more adequate binding site for phosphate adsorption. The adsorption performance of QLa@MnFe-LDH for phosphate was outstanding, the maximum adsorption capacity was 346.5 mg/g at 298.15 K, which was 300 % higher than that of MnFe-LDH. Moreover, QLa@MnFe-LDH retained its high adsorption capacity (>315.5 mg/g) over a wide range of pH (4.0 ∼ 7.0). The active sites of the reactions were predicted by Multiwfn and Visual Molecular Dynamics (VMD), and novel visualization studies of weak interactions were applied to theoretical studies. The modified MnFe-LDH encapsulated by La nanospheres has a strong adsorption capacity for phosphate adsorption. Therefore, the modified QLa@MnFe-LDH was expected to become an effective adsorption material for phosphorus removal. [ABSTRACT FROM AUTHOR]

Montmorillonite (G-Mt) modified by a gemini quaternary ammonium cationic surfactant (Propyl bis (hexadecyl dimethyl ammonium) chloride, 16-3-16) was used to remove emerging contaminants (ECs) (such as 1H-Benzotriazole (BTA), 5-Methyl-1H-benzotriazole (TTA) and 1-Hydroxybenzotriazole (HOBT)) and Cu2+ from wastewater. Based on the adsorption of the above three ECs in our previous studies, single adsorption of Cu2+ and the simultaneous adsorption of three ECs with Cu2+ on G-Mt were also investigated. G-Mt showed much lower adsorption amount on Cu2+ comparing with original montmorillonite (Ca-Mt) in single adsorption system due to the difficulty of ion-exchange property of G-Mt. In co-adsorption system, three organic pollutants and Cu2+ played a synergistic effect and the adsorption capacity of G-Mt on them increased, the influence sequence of Cu2+ on the adsorption of three ECs or the effect of ECs on the adsorption of Cu2+ both followed as: TTA > BTA > HOBT. The results of FT-IR, EDS and XPS revealed that the complex of Cu2+ and ECs were adsorbed onto G-Mt via forming complexes and hydrophobic interaction in co-adsorption system. The pH experiment showed that the optimum pH of the co-adsorption of ECs and Cu2+ on G-Mt was 5. Molecular dynamics (MD) simulations showed that three ECs or ECs combining with Cu2+ were dominantly adsorbed in the interlayer space of G-Mt, which resulted in the arrangement manner of 16-3-16 between the layer of G-Mt before and after adsorption of three organic pollutants was different. Furthermore, by quantitatively analyzing electrostatic potential (ESP) distribution, average local ionization energy (ALIE) distribution and their minimum points on three ECs molecules surfaces, Multiwfn program has been applied to probe the microscopic mechanism. The synergistic effect of co-adsorption will promote enrichment of copper ions and ECs to remove them more efficiently in polluted waters. Image 1 • Three ECs and Cu2+ played co-adsorption synergistic effect. • G-Mt internal microstructure changed after adsorption of three ECs by MD simulations. • The microscopic mechanism of co-adsorption was studied by Multiwfn program. • Complexation ability of three ECs with Cu2+ was: TTA > BTA > HOBT. [ABSTRACT FROM AUTHOR]

[Display omitted] • The novel ampholytic surfactant was firstly used to modify acidified Na-Mt. • Cationic panthenol modified Na-AMt had a higher adsorption capacity to two pollutants. • The arrangement of different components in the interlayer of Mt was revealed. • The bonding characteristics and dynamic behavior of different species were explored. • The electrostatic interaction and hydrophobic partitioning were demonstrated. A novel ampholytic surfactant (cationic panthenol, CP) modified montmorillonite (CPMMt) was firstly prepared and investigated its removal effect and mechanism for a class of emerging pollutants such as benzothiazole (BTH) and 2-hydroxybenzothiazole (2-OH-BTH) in water. Batch experiments were conducted to probe the effects of various conditions on the adsorption. The results showed CPMMt-1.0 had greater adsorption performance for BTH and 2-OH-BTH than Na-AMt (acidified Na-Mt), and the maximum equilibrium adsorption capacities of CPMMt-1.0 for BTH and 2-OH-BTH were three times that of Na-AMt. Zeta potential analysis, the effect experiments of solution pH combined with Multiwfn wave function program were carried out to inspect the electrostatic interaction. Furthermore, molecular dynamics simulation was applied to investigate the dynamics behavior of cationic panthenol (CP) and BTH or 2-OH-BTH in the interlamellar of montmorillonite. The results demonstrated that CP molecules presented a lateral bilayer structure, which was in good agreement with XRD experimental data, and the interaction between BTH and the surface of montmorillonite was stronger than that of 2-OH-BTH, which implies that the CPMMt-1.0 had better adsorption performance for BTH than 2-OH-BTH, which was consistent with the experimental results. The adsorption mechanism involved electrostatic interaction and hydrophobic partitioning. [ABSTRACT FROM AUTHOR]

• Montmorillonite was modified with green and environment-friendly Histidine salt. • His-Mt is proved to be a high-efficiency adsorbent for removal of heavy metal ions. • Maximum adsorption capacity for Pb(II) and Cu(II) with His-Mt is 107.73 mg/g and 30.72 mg/g. • Ion exchange is main mechanism by Na-Mt by forming Pb(CO 3) 2 or Cu(OH) 2. A novel nanocomposite of sodium montmorillonite with L-Histidine (His-Mt), was prepared to remove Pb(II) and Cu(II) from aqueous media. The resulting nanocomposites were characterized by XRD, FT-IR, BET, SEM, TG/DTG, XPS techniques. All characterizations confirmed the anchoring of L-Histidine to Na-Mt, and the packing sequence of His in the interlayer gallery may form a monolayer structure. The His salt obtained a skewed orientation compared to the silicate surface. The single/ co-adsorption of Cu(II) and Pb(II) by pure and modified i.e. Na-Mt and His-Mt were carried out by batch adsorption experiments. The maximum adsorption capacity (q max) of Pb(II) and Cu(II) by Na-Mt and modified His-Mt was 89.08 mg/g, 23.93 mg/g, and 107.73 mg/g, 30.72 mg/g, correspondingly. The pseudo-second-order model (kinetic model) and Langmuir model (isotherm model) well-matched with the adsorption process. The data analysis showed it was an endothermic, favorable and spontaneous process, Cu(II) and Pb(II) showed competitive adsorption in the co-adsorption system. Na-Mt adsorbed M(II) ions by ion exchange mechanism, while M(II) formed complexes with histidine and were adsorbed in the interlayer region or the surface of His-Mt. [ABSTRACT FROM AUTHOR]

• A green and environment-friendly modifier was used to prepare Met-Mt. • The mechanism of adsorption by Met-Mt was studied by ESP and ALIE analysis. • Met-Mt exhibits excellent performance for removal of Pb2+. A novel and platelike nanomaterial of methionine-montmorillonite composite was successfully prepared and applied to the adsorption of lead ions in aqueous. The application of a series of characterization methods, such as XRD, FT-IR, BET, TG/DTG, SEM revealed the morphology, structure and physicochemical properties of the nanocomposites and confirmed the anchoring effect of methionine on Na-Mt. Furthermore, it has been demonstrated that the filling arrangement of methionine in the interlayer channel can be oriented along the y-axis or the z-axis or inclined to the silicate surface to form a single layer structure. Under optimized experimental conditions, Met-Mt-0.8 composites were verified to be the most effective adsorbent for Pb2+ ion along with a maximum adsorption capacity of 117.79 mg/g, significantly higher than that of Na-Mt (101.11 mg/g). Gaussian program and Multiwfn program were united to take a sight on the microscopic adsorption mechanism of Met-Mt and Pb2+, concluding that methionine formed a complex with lead ions and facilitated them to lock in the montmorillonite layer. Moreover, methionine is ligated with Pb2+ by oxygen atom on C-OH in the carboxyl group. [ABSTRACT FROM AUTHOR]

Benzyldimethylhexadecylammonium chloride (HDBAC) modified montmorillonite was synthesized and the compounds were used for the adsorption of diclofenac sodium (DCF) and ibuprofen (IBU). The adsorption effect was the best when the best dosage of the HDBAC was 1.6 CEC (cation exchange capacity). The adsorption capacity (q e) of H-Mt-1.6 for DCF and IBU was 125.55 mg/g and 81.64 mg/g, respectively. The q e of Ca-Mt for DCF and IBU was 54.02 mg/g and 13.14 mg/g, respectively. H-Mt-1.6 had higher adsorption effect than Ca-Mt. The adsorption process of H-Mt-1.6 on DCF followed the Langmuir adsorption model and the adsorption process of IBU followed the Freundlich adsorption model. The equilibrium could be reached after 120 min. The adsorption process of H-Mt-1.6 on DCF and IBU followed a pseudo-second-order kinetic model. The adsorption on DCF was endothermic, while adsorption on IBU was exothermic. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] • ACNF/PPy/MIL-100-Fe with stable 3D-supporting skeleton and hierarchical porous structure was fabricated. • ACNF/PPy/MIL-100-Fe possessed admirable adsorption capacity, adsorption kinetics and reusability. • Easy-to-recyclable "electrode-type" ACF/PPy/MIL-100-Fe was redesigned achieving prominent adsorption performance. • Deductive uptake mechanism was electrostatic, hydrogen bonding and π–π interaction. Developing advanced adsorbents for removing the alarming level of pharmaceuticals active compounds (PhACs) pollution is an urgent task for environmental treatment. Herein, a novel acid-treated carbon nanofiber/polypyrrole/MIL-100-Fe (ACNF/PPy/MIL-100-Fe) with stable 3D-supporting skeleton and hierarchical porous structure had been fabricated to erasure ceftriaxone (CEF) and indomethacin (IDM) from aqueous solution. ACNF as scaffold achieved the highly uniform growth of MIL-100-Fe and PPy. Viewing the large BET surface area (S BET , 999.7 m2/g), highly exposed accessible active sites and copious functional groups, ACNF/PPy/MIL-100-Fe separately showed an excellent adsorption capacity for CEF (294.7 mg/g) and IDM (751.8 mg/g), outstripping the most previously reported adsorbents. Moreover, ACNF/PPy/MIL-100-Fe reached rapid adsorption kinetics and standout reusability property. Further, the redesigned easy-to-recyclable ACF/PPy/MIL-100-Fe inspired by the electrode formation craft achieved prominent adsorption capacity and good reusability property. The adsorption mechanism was evaluated via Fourier transformed infrared spectroscopy (FT-IR) and X-ray photoelectron spectroscopy (XPS). The outcomes revealed that the splendid adsorption capability mainly depended on the electrostatic interactions, hydrogen bonding and π-π interactions. This work sheds light on one facile practical strategy to exploit advanced materials in water environmental remediation. [ABSTRACT FROM AUTHOR]

[Display omitted] The tunable porous structure of metal organic frameworks (MOFs) plays a crucial role in determining their adsorption performance. In this study, we developed and employed a strategy involving monocarboxylic acid assistance to synthesize a series of zirconium-based MOFs (UiO-66-F 4) for the removal of aqueous phthalic acid esters (PAEs). The adsorption mechanisms were investigated by combining batch experiments, characterization and theoretical simulation. By adjusting the affecting factors (i.e., initial concentration, pH values, temperature, contact time and interfering substance), the adsorption behavior was confirmed as a spontaneous and exothermic chemisorption process. The Langmuir model provided a good fit, and the maximum expected adsorption capacity of di- n -butyl phthalate (DnBP) on UiO-66-F 4 (PA) was calculated to be 530.42 mg·g−1. Besides, through carrying out the molecular dynamics (MD) simulation, the multistage adsorption process in the form of DnBP clusters was revealed on a microcosmic scale. The independent gradient model (IGM) method showed the types of weak interactions of inter-fragments or between DnBP and UiO-66-F 4. Furthermore, the synthesized UiO-66-F 4 displayed excellent removal efficiency (>96 % after 5 cycles), satisfactory chemical stability and reusability in the regeneration process. Hence, the modulated UiO-66-F 4 will be regarded as a promising adsorbent for PAEs separation. This work will provide referential significance in tunable MOFs development and actual applications of PAEs removal. [ABSTRACT FROM AUTHOR]

Sodium lignosulfonate (Na-LS) was used to modified montmorillonite to form lignosulfonate-montmorillonite (LS-MMT). The as-prepared samples were characterized by various equipment to analyze the surface morphology and structure of the pure and reformed samples. The adsorption capability (q e , mg/g) of LS-MMT or Ca/Na-MMT for Pb(II) and Cu(II) at different reaction intervals, the concentration of metal ions, temperature, and pH were studied by batch adsorption experiments. The results revealed that LS-MMT displayed a higher adsorption capacity than Ca/Na-MMT. The pH of solutions had a great influence on the q e of the two adsorbents, and the q e was slightly enhanced with temperature increasing. The isotherm and kinetic experiments studies indicated that the adsorption of heavy metal on LS-MMT or Ca/Na-MMT fit well with the Langmuir model and pseudo-second-order kinetic model. The competitive adsorption showed that LS-MMT had a stronger affinity for Pb(II) than Cu(II), which was different from Ca/Na-MMT. Additionally, the desorption experiment showed that LS-MMT had a stronger ability to lock heavy metal ions than Ca/Na-MMT in an acidic environment with pH ranging from 3 to 5. Unlabelled Image • Lignin is a non-toxic natural polymer comprising many functional groups, i.e. carboxy, phenol, hydroxyl and methoxy groups. • The results revealed that LS-MMT displayed a higher adsorption capacity than Ca/Na-MMT. • The isotherm and kinetic experiments fit well with the Langmuir model and pseudo-second-order kinetic model. • The competitive adsorption showed that LS-MMT had a stronger affinity to Pb(II) than Cu(II). • LS-MMT had a stronger ability to lock heavy metal ions in an acidic environment with a pH range from 3 to 5. [ABSTRACT FROM AUTHOR]

In a water solution and with a low reaction temperature of 85 °C, the green preparation of lanthanum-modulated MOF-808 (Zr) was realized, the obtained La-MOF-808 have smaller grain size, larger specific surface area, higher pore volume and larger average pore diameter. When the molar ratio of La: Zr=1:1, 1L-MOF-808 had the best fluoride ion removal performance, and its maximum adsorption capacity for F- reached 101.4 mg/g, which was higher than that of the unmodulated MOF-808 and some other reported fluorine adsorbents. Meanwhile, the regeneration experiment demonstrated that even after five cycles, 1L-MOF-808 retained 73.8 % of its initial adsorption capacity, highlighting its commendable reusability. In addition, when 1L-MOF-808 was applied to actual fluorine-containing wastewater, with the fluoride ion concentration of 25.3 mg/L and an adsorbent dosage of 0.6 g/L, 1L-MOF-808 exhibited excellent resistance to anionic interference (SO 4 2-, Cl-), the concentration of fluoride ions in effluent was lower than 10 mg/L, meeting the stipulations of fluoride ion discharge outlined in GB39371–2020. Further adsorption mechanism investigation revealed that 1L-MOF-808's affinity for F- was attributed to electrostatic interaction and ligand exchange. Overall, the as-synthesized 1L-MOF-808 not only presents an environmentally friendly approach to producing MOF materials without organic solvents but also develops a new strategy for the design of high-performance adsorbent for effectively removing fluoride ions from wastewater. [Display omitted] • La-modulated MOF-808(Zr) was prepared for the first time and used to remove F-. • The adsorption mechanism involved electrostatic interaction and ligand exchange. • The maximum adsorption of 1LMOF-808 for F- was 101.4 mg/g. • La modulating provided additional active sites and improved the adsorption effect. [ABSTRACT FROM AUTHOR]

This work reports the synthesis of a novel 3D porous graphene (PG) from maleic acid (HO 2 CCH=CHCO 2 H) used as a carbon source through a simple one-step carbonization process. The sodium carbonate (Na 2 CO 3) was used as the skeletal substrate for 3D PG preparation and we observed that the ideal mass ratio of maleic acid (MA) to Na 2 CO 3 is 1:4, which gives the highest yield and net carbon content for 3D PG preparation. The Na 2 CO 3 decomposition temperature is greater than 550 °C which causes the release of CO 2 and hence ultimately it produced 3D porous graphene (PG). The prepared 3D PG was characterized by X-Ray Diffraction (XRD), Raman Spectra, Transmission Electron Microscope (HRTEM), Scanning Electron Microscope (SEM), X-Ray Photoelectron Spectroscopy (XPS), and Brunauer Emmett Teller (BET) Surface area. The synthesized 3D architectural frameworks of graphene offered well-defined pores with a large surface area amounting to 567.56 cm2g-1. However, with increasing temperature above 700 °C, there is a decrease in surface area which can be attributed to the heat shrinkage and sintering or collapse of smaller diameter pores. Also at higher temperatures, Na 2 CO 3 decomposes quickly which impart less effect on the morphology of synthesized graphene. In addition, electrochemical and adsorptive properties were also studied and a comparison is made with 3D rGO synthesized separately. The unique porous structure of 3D PG showed an excellent adsorption capacity of 433.3 (mg g-1) towards emerging pharmaceutical compound Atenolol and it further increases up to 642.4 (mg g-1) towards organic dye Rhodamine B, which is much higher than the 3D reduced graphene oxide rGO obtained by the chemical reduction process. Similarly, the as-synthesized 3D PG depicted enhanced oxidation and reduction properties as compared to 3D rGO as is evident from sharp anodic and cathodic peaks for the 3D PG prepared at 700 °C. [ABSTRACT FROM AUTHOR]

[Display omitted] • Green activation-self-activation strategy was proposed to prepare GO-inbuilt ENHPCs. • The splendid SAC of 17.86 mg/g and rapid ASAR of 0.99 mg/g/min for Ni2+ were gained. • The potential for eliminating NaCl, MgCl 2 , CaCl 2 and Ni2+ wastewater was evaluated. • Micro-mesoporous structure and copious active sites accelerated ion removal. Capacitive deionization (CDI) is considered a polar-promising technology to remove heavy-metal ions from wastewater. Herein, a green activation-self-activation strategy was exploited to build graphene (GO)-inbuilt mesopore-dominated N-doped hierarchical porous carbons (ENHPCs) using sodium lignosulfonate (SLS) as carbon sources/self-activators. Different from SLS self-activation and K 2 C 2 O 4 -SLS activation-self-activation, ENHPC LKG gained via GO-mediated K 2 C 2 O 4 -SLS activation-self-activation showed suitable mesopore-dominated micro-mesoporous structures with high surface area of 1795.5 m2/g, large mesoporous volume of 0.87 m3/g, 3.65 % N-doping and excellent conductivity. Its unique hierarchical porous structure and abundant active sites facilitated the ion rapid insertion and extraction. When utilized to capture low-concentration nickel (Ni2+) ions, ENHPC LKG delivered splendid salt removal capacity of 17.86 mg/g, rapid average salt removal rate of 0.99 mg/g/min and standout cycle stability. Meanwhile, ENHPC LKG was further extended to remove NaCl, MgCl 2 , CaCl 2 and Ni-containing wastewater, showing superior CDI property. Moreover, the recycled ENHPC LKG (10th) taken to eliminate indomethacin (IDM) depicted a splendid adsorption capacity. This work proved the significant applicant potential of the novel and green ENHPC LKG for disposing of Ni2+ ions via CDI technology. [ABSTRACT FROM AUTHOR]

• Ternary core-shell CS@PANI@LDH composite was synthesized and characterized. • The maximum adsorption capacity of CS@PANI@LDH was 618.16 mg/g for DCF. • Multiwfn, Chimera, VMD, and IGM were combined to reveal the adsorption mechanism. • Deduced binding mechanism was electrostatic, hydrogen bonding, and π–π interaction. The efficient removal of Diclofenac sodium (DCF), a nonsteroidal anti-inflammatory drug, has attracted more and more attention. In this work, ternary core-shell CS@PANI@LDH composite was synthesized via the in-situ growth of Mg/Al layered double hydroxide plates onto polyaniline-wrapped carbon sphere and applied for DCF removal. Various influence factors like concentration, pH, time, temperature, and background electrolytes were systematically investigated. The maximum adsorption capacity was 618.16 mg/g. Besides, after 5 regeneration cycles, CS@PANI@LDH still retained high adsorption capacity. The adsorption mechanism was investigated by Fourier transformed infrared spectroscopy (FT-IR) and X-ray photoelectron spectroscopy (XPS) characterization analyses. Simultaneously, the Multiwfn program combined the Chimera program was applied to calculate and visualize the localized orbit locator (LOL) of π electrons in DCF− molecule, which explored the π electronic structure and conjugation characteristics of DCF− molecule. Moreover, the Independent Gradient Model (IGM) analysis based on pro-molecular density revealed the interaction sites and interaction strength between DCF and LDH. The adsorption mechanism could be explained through electrostatic interaction and hydrogen bonding between LDH and DCF, π-π interaction between DCF and PANI. It was the synergistic effects of different interactions that improved the adsorption of DCF by CS@PANI@LDH composite. [ABSTRACT FROM AUTHOR]

• MD simulations reveal the interaction essence of deprotonated HEDP and HAP in presence of water. • The uptake of Cu2+ by single nano-hydroxyapatite and HEDP-HAP-0.5 hybrid system was 40.32 and 171.8 mg/g, respectively. • The adsorption mechanisms of HEDP-HAP hybrid system on Cu2+ involve the formation of surface complexes and ion exchange. The adsorption capacities of different ratios of 1-hydroxyethylidene-1, 1-diphosphonic acid (HEDP) and nano-hydroxyapatite (HAP) hybrid systems on Cu2+ were probed. The FTIR, XRD, SEM and EDS analyses showed that HEDP with Cu2+ adsorbed on the surface of HAP and a new crystal phase appeared. The content of adsorbed Cu2+ were 4.4% and 21.8% on the surface of single HAP and HEDP-HAP-0.5 hybrid system, respectively, and later was 4.94 times that of the former. Conversely, the Ca/P (mol) ratio decreased from 1.40 to 0.61, indicating more Ca2+ were replaced by Cu2+. Meanwhile, molecular dynamics (MD) simulations results showed that HEDP and water molecules both formed ordered adsorption layer with similar concentration profiles, but the former preferred to gather on the HAP surface than the latter. The electrovalence bonds between the phosphonic acid functional groups of HEDP and Ca2＋ of HAP surface played the dominant role in their adsorption. The adsorption results showed that the maximum adsorption capacity of single hydroxyapatite for Cu2+ was 40.32 mg/g, while the maximum adsorption capacities reached 99.11, 171.8 and 147.27 mg/g for HEDP-HAP-0.2, HEDP-HAP-0.5 and HEDP-HAP-1.0 hybrid systems, respectively. The study illustrated that the adsorption process accorded with the pseudo-second-order kinetic and Langmuir isotherm model. [ABSTRACT FROM AUTHOR]

The carboxymethyl-chitosan-montmorillonite (CMC-MMT) organic-inorganic hybrid material was applied to adsorb Pb(II) and Congo red (CR) anionic dye from aqueous solution. Molecular dynamics(MD) simulation was carried out to reveal the mechanism of CMC hybrid MMT. The results suggested that CMC has been adsorbed on the interlayer space and surface of MMT, hydrogen bonds had been formed between hydroxyl & carboxyl groups of CMC with the surface of MMT, Van der Waals interaction was also existed, while amino groups of CMC hadn't obvious interaction with the surface of MMT. Batch experiments were executed to investigate the adsorption effect of CMC-MMT was compared with Na-MMT and CMC. The results showed that CMC-MMT exhibited the higher adsorption capacity than Na-MMT and CMC, The OH and COOH or NH 2 groups of CMC chains may serve as electrostatic interaction active sites and coordination sites, which improved the adsorption performance of CMC-MMT on Pb(II)，and the insertion of CMC enlarged the inter-layer space of MMT, resulting in more surface active sites in the CMC-MMT hybrid composite, which increased the adsorption of organic pollutant CR. The kinetic and isotherm studies indicated that the pseudo-second-order and the Langmuir model well described the adsorption equilibrium of Pb(II) and CR on CMC-MMT. Unlabelled Image • Molecular dynamics (MD) simulation was carried out to reveal the mechanism of carboxymethyl chitosan (CMC) hybrid montmorillonite (MMT). • The hydroxyl groups of CMC molecules interacted most strongly with MMT by hydrogen bond and van der Waals forces, the carboxyl groups had a weak hydrogen bond with the surface of MMT, and the effect of the amino groups was not obvious. • CMC-MMT organic-inorganic hybrid composite exhibited the higher adsorption capacity on Pb(II) and Congo Red (CR) than Na-MMT and CMC alone. • The insertion of CMC enlarged the inter-layer space of MMT, resulting in more surface active sites in the CMC-MMT hybrid composite, which increased the adsorption of organic pollutant CR. • The OH and COOH or NH2 groups of CMC chains may serve as electrostatic interaction active sites and coordination sites, which improved the adsorption performance of CMC-MMT on Pb(II) [ABSTRACT FROM AUTHOR]

• Protonated graphite carbon nitride and acid activated montmorillonite (g-C 3 N 4 /Mt). • Batch experiments carried out at various conditions i.e. adsorbate concentration, pH, temperature, and contact time. • 2%-g-C3N4/Mt showed enhanced adsorption capacity for PO 4 3− and Pb(II), 5.06 mg/g and 182.7 mg/g respectively. • The adsorption process for both contaminants showed well-fitting with the pseudo-second-order kinetic model. • The thermodynamic study suggested that the adsorption of Pb(II) was a spontaneous and endothermic process. A novel protonated graphite carbon nitride and acid-activated montmorillonite (g-C 3 N 4 /Mt) composite was prepared and evaluated its removal efficiency for PO 4 3− and Pb(II) from aqueous media. The as-prepared composite was characterized by XRD, FT-IR, TG, XPS, SEM, BET and Zeta potential. Batch experiments were carried out under various conditions such as the amount of adsorbent, initial adsorbate concentration (C o), solution pH, temperature, and contact time. 2.0%-g-C 3 N 4 /Mt presented maximum adsorption capacity for PO 4 3− and Pb(II) as compared to single g-C 3 N 4 , Mt or other synthesized composites. The removal efficiency of the as-prepared composite (2.0%-g-C 3 N 4 /Mt) was significantly elevated owing to the synergistic effects and the saturated adsorption capacities of PO 4 3− and Pb(II) on 2%-g-C3N4/Mt was 5.06 mg/g and 182.7 mg/g respectively. While the saturated adsorption capacity of bare g-C 3 N 4 was only 1.56 mg/g and 22.3 mg/g for PO 4 3− and Pb(II) respectively, and bare Mt showed adsorption capacity of 0.65 mg/g and 124.2 mg/g for PO 4 3− and Pb(II) respectively. The adsorption process for both contaminants showed well-fitting with the pseudo-second-order kinetic model, and the adsorption isotherm for both contaminants followed the Langmuir model. The thermodynamic study suggested that the adsorption of Pb(II) was a spontaneous and endothermic process. [ABSTRACT FROM AUTHOR]

• Modification of Na-Mt with Arg salt is green and environmentally-friendly. • The isotherm model was well matched with the Langmuir curve. • The kinetic adsorption fitted well with the pseudo-second-order rate equation. • Arg-Mt removed 124.69 and 29.15 mg/g of Pb(II) and Cu(II) respectively. Arg-Mt, was fabricated by modifying sodium montmorillonite (Na-Mt) with Arginine monohydrochloride (Arg salt), to adsorb Pb(II) and Cu(II) in aqueous solution. The X-ray powder diffraction (XRD), Fourier transform infrared (FTIR) spectrum, thermal analysis (TG/DTG), Brunauer-Emmett-Teller (BET) and Scanning electron microscope (SEM) were employed to investigate the properties of Na-Mt and Arg-Mt. The effects of the amount of modifier, pH value, the initial concentration of M(II), temperature and contact time were tested in a single adsorption system. The isotherm model was well matched with the Langmuir curve and the kinetic adsorption fitted well with the pseudo-second-order rate equation. The saturated adsorption of Pb(II) and Cu(II) by Arg-Mt were 124.69 and 29.15 mg/g, respectively, which were higher than that of Na-Mt (89.08 and 23.93 mg/g). The thermodynamic equation indicated that the adsorption process was spontaneous, endothermic, and the randomness of the samples changed a little after adsorption. The adsorption capacity of heavy metal ions in the binary co-adsorption system was poor than single adsorption system. Furthermore, the adsorbed M(II) onto Arg-Mt can hardly be dissolved under weak acidic condition (pH > 4) according to the desorption experiments. High-efficiency and low-cost make Arg-Mt to be used in the removal of heavy ions in aqueous solution. [ABSTRACT FROM AUTHOR]

Mg/Al layered double hydroxides (LDH) intercalated by Ethylenediamine-tetramethylene phosphonic acid (EDTMP) was synthesized to remove Pb2+ and Cd2+ from aqueous solutions, and the intercalation of EDTMP enhanced the adsorption capacity of LDH for both of the heavy metal ions. At a pH of 6.5 and with an optimal intercalation amount of 20% EDTMP, the 20EDT-LDH composite demonstrated an adsorption capacity of 249.82 mg/g for Pb2+ and 160.85 mg/g for Cd2+, resulting in a removal rate of 64.34% for Pb2+ and 99.93% for Cd2+. 20EDT-LDH showed great resistance to interference ions, as it maintained satisfying adsorption performance when a much higher concentration of K+ and Ca2+ than that of Pb2+ and Cd2+ were present, with the adsorption capacity of Pb2+ and Cd2+ being greater than 83.4% and 66.3% of the maximum adsorption capacity, respectively. This was due to the strong chelation ability of EDTMP with Pb2+ and Cd2+, as confirmed by characterizations after adsorption of 20EDT-LDH with Pb2+ and Cd2+. Moreover, the affinity between EDTMP and LDH was revealed via Independent Gradient Model based on the Hirshfeld partition of molecular density (IGMH) and Hirshfeld surface analysis. [Display omitted] • LDH with EDTMP was firstly prepared and separate Pb2+ and Cd2+. • The adsorption capacity of 20EDT-LDH greatly improved than that of LDH. • IGMH and Hirshfeld surface was executed to visualize the interaction. • The coordination mechanism between EDTMP and Pb2+ or Cd2+ was revealed. • The recycle of 20EDT-LDH was good. [ABSTRACT FROM AUTHOR]

[Display omitted] • Magnetic HAP doped with HDTMP was firstly prepared and remove Sr2+ and Co2+. • The adsorption capacity of 10HD-MHAP was more than 5 times that of MHAP. • IGMH and Hirshfeld surface was executed to reveal the interaction. • The coordination mechanism between HDTMP and Sr2+ or Co2+ was visualized. • The immobilization of 10HD-MHAP to Sr2+ or Co2+ was excellent. The magnetic Hexamethylene diamine tetramethylene phosphonic acid (HDTMP)-hydroxyapatite nanoparticles (HD-MHAP) were firstly prepared and applied for the immobilization of radioactive Sr2+ (Strontium ion) and Co2+ (Cobalt ion). The molar ratio of organic phosphine in HDTMP to total phosphorus was 10% (10HD-MHAP) and can also be easily separated from aqueous solution. At the equilibrium concentration of Sr2+ and Co2+ (200 mg/L), the adsorption capacity of MHAP and 10HD-MHAP on Co2+ was 28.4 mg/g and 172.3 mg/g, respectively and for Sr2+, the adsorption capacity was 54.9 mg/g and 320.7 mg/g. Additionally, the desorption percentage of Sr2+ (%) and Co2+ (%) was very low, which was 0.66 and 1.61, respectively. This is significant because the irreversible adsorption of HDTMP/Fe 3 O 4 /HAP composite for Sr2+ and Co2+ ensures the captured radionuclides will not be released back into the aquatic systems. Moreover, the affinity between HDTMP and HAP and the coordination of HDTMP and Sr2+ or Co2+ was probed by Multiwfn wavefunction analysis. The results indicated that the formation of a ternary surface complex of MHAP-HDTMP-M (Sr2+ or Co2+) was the key to the excellent immobilization performance of HD-MHAP composite for Sr2+ or Co2+. [ABSTRACT FROM AUTHOR]

[Display omitted] • A sustainable and facile self-activation strategy is proposed to synthesize high N-doped hierarchical porous carbon (HNHPC) for CDI. • The synthesized HNHPC PUA possesses ultrahigh specific surface area (3280.16 m2/g), splendid pore volume (2.49 cm3/g), large mesopore ratio (57.83%) and high N content (6.4%). • The small hierarchical porous carbon nanogranlue structure of HNHPC PUA helps to expose more accessible and extra active sites, accelerating the ions insertion and extraction from the micropores. • The HNHPC PUA delivered a splendid desalination capacity of 24.86 mg/g and good cycling stability. High N-doped hierarchical porous carbon (HNHPC) with ultrahigh BET surface area (S BET) and pore volume (V pore) has attracted great attention in capacitive deionization (CDI) due to the copious active sites. However, the traditional methods often adopt strong corrosive activators and fail to achieve high N-doping, which are harmful for its practical application. Herein, we develop a sustainable CO(NH 2) 2 -C 6 H 5 O 7 (NH 4) 3 -co-assisted C 6 H 5 K 3 O 7 (U-A-co-assisted P) self-activation strategy to prepare ultrahigh S BET and V pore HNHPCs for CDI desalination. Compared to the single P self-activation and U/A-assisted P self-activation, HNHPC PUA acquired via U-A-co-assisted P self-activation possesses ultrahigh S BET (3280.16 m2/g), splendid V pore (2.49 cm3/g), high V meso /V pore (57.83%) and high N-doping (6.40%). Its small hierarchical porous carbon nanogranlue structure helps to expose more accessible S BET and extra active sites, accelerating the ions insertion and extraction from the micropores. The resultant HNHPC PUA delivers a high specific capacitance of 203.9F/g. In the assembled CDI setup, HNHPC PUA exhibits a superior salt adsorption capacity (SAC) of 24.86 mg/g, a rapid salt adsorption rate (SAR) of 8.29 mg/g/min and reaches 88.7% SAC retention after 50 cycles in 500 mg/L NaCl at 1.2 V, suggesting good application potential. Overall, this work provides new insight into rapidly preparing ultrahigh S BET and V pore HNHPCs for energy and environmental applications. [ABSTRACT FROM AUTHOR]

[Display omitted] • N-doped 3D hierarchical porous carbons (3DNHPCs) are prepared in a green strategy. • Tertiary porous structure and surface-exposed active sites accelerate ion insertion. • Superior desalination capacity and rapid desalination rate are achieved. • Ultrahigh water recovery and productivity are acquired. Exploiting a sustainable and effective strategy for fabricating 3D N-doped hierarchical porous carbon (3DNHPC) for capacitive deionization (CDI) is a huge challenge for desalination. The traditional methods often adopt expensive precursors, complex routes and strong corrosive activators that are harmful for its practical application. Herein, a novel green double organic salt activation strategy is developed that utilizes lotus stem (LS) with a regular 3D macroarray structure to acquire 3DNHPC x. Different from single C 6 H 5 K 3 O 7 or Na 2 EDTA activation, 3DNHPC x obtained under double organic salt co-activation exhibits a suitable micro-meso-macro porous structure with a high BET surface area (S BET) of 2256.2 m2/g, a large pore volume of 1.02 cm3/g, a remarkable mesoporous volume of 0.41 cm3/g and 1.31 % N content. Its unique tertiary pore structure and copious surface-exposed active sites facilitate the ions rapid insertion and extraction from the micropores. The assembled CDI cells achieve a superior salt removal capability of 25.36 mg/g as well as a splendid volumetric adsorption capacity (VAC) of 6.21 mg/cm3 and an ultrafast average salt removal rate of 7.84 mg/g/min. Meanwhile, 3DNHPC 11 maintain 89.4 % adsorption capacity after 50 cycles. Besides, 3DNHPC 11 obtains a high water recovery (WR) of 82.2 % and high productivity of 290 g NaCl /g C /(h m2) or 108.1 g NaCl /cm3 C /(h m2). This work sheds light on one way to design economical and eco-friendly 3DNHPCs for high-performance CDI desalination. [ABSTRACT FROM AUTHOR]

[Display omitted] • Hierarchically floral ZC@PANI@NiAl-LDH composite was prepared and characterized. • Experiment and theoretical calculations interpret the adsorption mechanisms. • LOL-π, π electron density, and IRI-π isosurface indicate the π-π interaction. • IGMH and Hirshfeld surface analyses reveal the hydrogen bond interaction. • Saccharin and NiAl-LDH act as the H-bond acceptor and donor, respectively. In this work, ZIF-8 derived carbon@polyaniline@Ni/Al layered double hydroxides (denoted as ZC@PANI@NiAl-LDH) composite has been successfully designed via the facial synthesis of the ZIF-8, followed by high-temperature pyrolysis, oxidative polymerization of polyaniline, and in-site growth of NiAl-layered double hydroxides. Meanwhile, the composite acts as an advanced adsorption material for the scavenging of saccharin from aqueous solutions. Moreover, benefiting from the unique three-dimensional (3D) hierarchically floral structure and various functional groups, the as-prepared ZC@PANI@NiAl-LDH composite presents a high adsorption capacity (498.5 mg/g) for saccharin, superior to other reported adsorbents. Besides, the ZC@PANI@NiAl-LDH possesses rapid adsorption kinetics and excellent reusability performance. Furthermore, Fourier transformed infrared spectroscopy (FT-IR) and X-ray photoelectron spectroscopy (XPS) analyses initially reveal the possible adsorption mechanism, including electrostatic interactions, π-π interactions, and hydrogen bonding. Quantum chemical theory calculations further indicate the above adsorption mechanism. Significantly, based on the Hirshfeld surface analyses, saccharin behaves as the H-bond acceptor, while the NiAl-LDH works as the H-bond donor. This work provides a feasible strategy to design advanced materials for practical wastewater treatment. [ABSTRACT FROM AUTHOR]

[Display omitted] • The universal low carbon mass loading was used in capacitive deionization (CDI) for efficient deionized (DI) water production. • Partial desalination performance weakened with increasing carbon mass loading. • CDI cells using YEC-8–5.81 as electrodes produced DI water with a low conductivity of 1.89 μS/cm. • Carbons with a suitable micro- meso pore distribution and high specific capacitance may be a better choice. • 82.2% DI water recovery was achieved under stopped flow (SF) discharge mode. High-purity deionized (DI) water can be widely used in high-end manufacturing fields, but its efficient and energy-saving production is a huge challenge. Here, simple carbon mass loading control was developed for efficient DI water production via advanced capacitive deionization (CDI). Supercapacitor carbon (YEC-8) electrodes with diverse mass loading of 2.50, 5.81, 12.63 and 24.72 mg/cm2 were prepared for desalination. As expected, YEC-8–2.50 acquired the optimal CDI performance. High mass loading of 12.63 and 24.72 mg/cm2 not only caused an overt property drop but also serious wasted materials. Competitively, YEC-8–5.81 achieved a similar volumetric adsorption capacity (VAC) to YEC-8–2.50 as well as made up for the lack of total mass of YEC-8–2.50 and the resultant solution conductivity was as low as 1.89 μS/cm (grade III DI water). This strategy has been successfully extended to other carbon materials and carbons with suitable micro- meso pore distribution and high specific capacitance may be a better choice. Besides, the reverse effect of acetylene black (AB) mass on desalination was verified. To gain a high water recovery (W R), stopped flow (SF) discharge was introduced and realized a high W R of 82.2 %. Meanwhile, cycling tests indicated its splendid cycling stability. This study provides a universal direction for using low mass loading strategy for efficient DI water production. [ABSTRACT FROM AUTHOR]

[Display omitted] • Defect content and particle size of MOF-808 can be tuned using iron nitrate. • The modulating MOF-808 can achieve effective removal and recovery of phosphate. • Adsorption mechanisms involve electrostatic attractions and ligand exchange. In this work, a facile and green method is applied to synthesize hydrophilic MOF-808(Zr) and modulate its defect content and particle size using different amounts of iron nitrate (denoted as F) to obtain serial XF-MOF-808 ("X" implied the dosage of used F). The development of additional adsorption sites and the fine-tune of pore and particle size based on MOF-808 significantly improved phosphate adsorption performance. In particular, the 0.5F-MOF-808 shows excellent adsorption capacity (305.5 mg/g) and rapid diffusion rate (37.51 mg/g·min0.5) for phosphate at 298 K and initial pH = 6.5, outperforming pristine MOF-808 and most previously reported adsorbents. 0.5F-MOF-808 possesses a wide pH tolerance, outstanding reusability and excellent selectivity for phosphate adsorption from simulated wastewater, verified in environmental implication and regeneration experiments. Phosphate loaded on the adsorbent can be converted to struvite for agricultural fertilizer via a simple crystallization process. Compared to MOF-808, the exceptional sorption performance of 0.5F-MOF-808 is supported by decreased internal diffusion limitation, enlarged pore size and the development of new adsorption sites, which can be proved by advanced characterizations and batch adsorption experiments. This work presents a promising modification strategy of MOF materials for phosphate adsorption and recovery. [ABSTRACT FROM AUTHOR]

The phosphonate functionalized layered double hydroxide constructed through intercalation reaction, and efficiently applied to capture toxicant metal ions. The characterization results indicated that the functionalized composite with many functional groups has adsorption potential to heavy metals. The strong chelation of the phosphonate groups with heavy metal ions proved it an excellent adsorbent leading to a maximum adsorption capacity of 156.95 mg/g (Cr3+) and 198.34 mg/g (Cd2+) separately. The data of kinetics and isotherm revealed that the chelating adsorption was dominated by chemisorption and monolayer interaction. Notably, the spent adsorbent presented satisfactory reusability after six cycles. Furthermore, the Forcite simulation with the CLAYFF-CVFF force field implied that the critical mechanism for modifiers and the surface sites of the interlayer is electrostatic interaction. Our in-depth exploration in terms of the weak interactions not only demonstrated the strength and nature but also provided a novel way to intuitively capture the type of interactions that occurred around interesting regions. In the end, we made detailed investigations on the chelation mechanism, and the covalent nature played a leading role in the binding interaction. This work provides a valuable strategy for researchers to design novel materials in practice. [Display omitted] • Functionalized LDH increased removal of Cr3+ (156.95 mg/g) and Cd2+ (198.34 mg/g). • Possible adsorption mechanisms included electrostatic interaction and chelation. • CLAYFF-CVFF force field was applied to Forcite code to study intercalation process. • The vdW potential of clay interface was intuitively exhibited for the first time. • Topology analysis and orbital interaction were used to study chelation mechanism. [ABSTRACT FROM AUTHOR]

[Display omitted] • A novel 3-CDI system with high desalination performance is designed. • Higher SAC and faster SAR are achieved in 3-CDI compared to FB CDI. • Higher Λ, lower energy consumption, shorter desorption time and good cyclic stability are realized in 3-CDI. • More FTE electrode mass is used for desalting compared to the reported value. • Analysis of pH fluctuations is used to explain the different adsorption processes in FB CDI and 3-CDI. Exploiting a high-performance capacitive deionization (CDI) system with both high salt adsorption capacity (SAC) and fast salt adsorption rate (SAR) is a challenge for desalination. Herein, a novel three-electrode CDI (3-CDI) with both flow-through (FTE) electrode and flow-by (FB) electrode is originally developed. Experimental results indicate that a higher SAC and faster SAR are realized in 3-CDI compared with FB CDI via using conventional symmetrical/ asymmetrical electrodes. Besides, 3-CDI achieves a higher charge efficiency (Λ), lower energy consumption, shorter desorption time and good cyclic stability. Further analysis shows more FTE electrode mass in 3-CDI can be used for desalting compared with the reported value. However, as the number of FTE electrodes increases, the electrode mass utilization rate will decrease in turn. Moreover, it is found that the deionization process of both CDI cells is different. pH fluctuations analysis reveals that 3-CDI can prolong the time required for the electrode to reach the desalination equilibrium and overtly delay the time for the conversion of desalination behavior to faradaic reactions. Overall, this work sheds light on the effective utilizing electrode mass for desalination and has a reference for designing high-performance CDI cells from the perspective of hybrid cell structure. [ABSTRACT FROM AUTHOR]

The maximum adsorption capacities of threonine-montmorillonite (Thr–Mt) composite to Pb2+ and Cu2+ in aqueous solution were higher than that of original sodium-montmorillonite (Na–Mt). Molecular dynamics (MD) simulation and Multiwfn wavefunction program based on density functional theory (DFT) were exploited to probe the interaction and mechanism between threonine-montmorillonite composite and Pb2+ or Cu2+. Moreover, for the first time, Independent Gradient Model (IGM) analysis was utilized to decode the interaction essence among Thr, Mt. and Pb2+ or Cu2+ to reveal the removal mechanism of Thr-Mt to Pb2+ and Cu2+. MD results indicated that the arrangement of Thr+ presented a preferred almost vertical orientation, which was consistent with the X-ray diffraction (XRD) result. There was hydrogen bonding between carboxyl group or hydroxy group of Thr+ and Mt. surface. Multiwfn calculation implied that the minimum points of ESP and ALIE were located near the O atoms of hydroxyl group and carboxyl group, which were most likely providing the lone pair electron to form a complex with the metal ion,which was accordance with the result of basin analysis. IGM analysis vividly revealed that O atoms of carboxyl group and hydroxyl group were binding sites, and the interaction between Pb2+ and Na–Mt or Pb2+ and Thr-Mt was stronger than that of Cu2+, which was well consistent with the experimental conclusion. Unlabelled Image • Environmentally friendly threonine-montmorillonite composite was prepared. • Molecular dynamics simulation was used to reveal the intercalation mechanism of Thr+. • Multiwfn program was applied to quantitatively analyze the Thr+ molecule surface. • The microscopic mechanism of Thr-Mt on Pb2+ and Cu2+ were probed via IGM analysis. [ABSTRACT FROM AUTHOR]

• PA -PPG was successfully synthesized via a radical polymerization method. • PA-PPG demonstrated a pH-dependent adsorption. • High adsorption capacities for Cd (216 mg/g), and Pb (732.4 mg/g). • PA-PPG is reusable without any loss of its adsorption capacity after four adsorption cycles. In the present work, a novel material consisting of phytic acid-functionalized poly-phenylglycine (PA-PPG) was successfully synthesized through radical polymerization and used for the removal of heavy metals ions from water. Microscopic images revealed the formation of homogenous particles in aggregated form. The chemical composition of the PA-PPG was examined using X-ray photoelectron spectroscopy (XPS) and Fourier transform infrared (FTIR) spectroscopy. The influence of various experimental parameters such as solution pH, alkaline metals, and initial concentration of Cu, Pb, Cd ions on the removal efficiency of PA-PPG was assessed by using absorption atomic spectroscopy (AAS). The PA-PPG sample exhibited high maximum adsorption capacity of 90.5, 732.4, and 216 mg/g for Cu, Pb, and Cd ions, respectively. The PA-PPG demonstrated a pH-dependent adsorption with a maximum adsorption capacity achieved at pH 5.2. The Langmuir and Temkin models described well the adsorption isotherm data and a probable adsorption mechanism based on complexation and electrostatic attraction was proposed. Moreover, the developed PA-PPG can be reused for four cycles without any apparent loss of its adsorption capacity. The obtained results prove the efficiency of phytic acid, validate and promote the idea of using an active molecule to enhance the capacity of poly-phenylglycine for environmental remediation. [ABSTRACT FROM AUTHOR]

• Zole-HAP hybrid nanobiomaterial was applied to the removal of Pb2+ and Cu2+. • The effect of zole on the crystallinity and morphology of HAP were investigated. • Zole-HAP composite showed excellent adsorption properties for lead and copper ions. • Removal mechanisms were studied by experimental analysis and Multiwfn calculation. In this paper, a simple chemical precipitation method was proposed to obtain zoledronate functionalized hydroxyapatite (zole-HAP) hybrid nano- biomaterials (zole-HAP-HNBM) which were firstly applied to adsorption. The characterizations of materials verified that the addition of zoledronate declined the crystallinity and transformed the morphology of HAP from short rod shape to microsphere, changed micro structure of the hybrid nanobiomaterial. Adsorption experiments carried out under different conditions showed that adsorption capacity of the nanobiomaterial, enhanced by the addition of zoledronate in preparation, which is equal to 1460.14 mg/g on Pb2+ and 226.33 mg/g on Cu2+ in optimum qualifications, was elevated more than the reported values in many literatures. At last, the sorption mechanisms of HAP and zole-HAP for Pb2+and Cu2+ were probed by experiments and Multifwn program calculation in details. It suggested that the dominant sorption mechanisms of HAP for Pb2+ were ion exchange and dissolution-precipitation rather than surface complexation, while besides the dissolution-precipitation mechanism, surface complexation may contribute more in the adsorption process of 10zole-HAP for Pb2+. Once considering HAP and 10zole-HAP, removal mechanisms of Cu2+ could involve surface complexation and ion exchange. [ABSTRACT FROM AUTHOR]