Search

[Display omitted] In the adsorption process of functionalized layered double hydroxide (LDH) to target pollutants it, is essential to investigate the role of functional groups. In this work, 2‑mercaptoethane sulfonic acid (MS) was used as an intercalation modifier to prepare functionalized NiFe-LDH by solvothermal method. The interfacial interaction between the functional groups and the NiFe-LDH surface was studied via molecular dynamics simulation. During the intercalation process, the more negatively charged sulfonic acid group tends to self-assemble electrostatically with the LDH laminate, while the sulfhydryl group is involved in complexing heavy metal ions. The adsorption experiments showed that the adsorption performance of the adsorbent for the three ions of Cd2+, Mn2+, and Co2+ at 298.15 K was 266.16 mg/g, 175.60 mg/g, and 106.56 mg/g, respectively, which were 10 times, 8.7 times, and 4.9 times higher than that of unmodified NiFe-LDH. Meanwhile, Multiwfn wavefunction analysis combined Visual Molecular Dynamics (VMD) was applied to analyze and visualize the reaction active sites & the interactions between MS and NiFe-LDH, and the complexation of the functional group of MS with metal ions, to insight the role of the functional groups in MS molecule, and to reveal the cause that the adsorption capacity of modified NiFe-LDH for heavy metals greatly improves from the view of atoms. [ABSTRACT FROM AUTHOR]

Abstract Herein, we reported the adsorption and desorption of Pb(II) on l -lysine modified montmorillonite (L-Mt) with molecular dynamics simulation. l -lysine (Lys) modified montmorillonite (L-Mt) was prepared, characterized by various analytical techniques, and the simulation studies were performed to evaluate the interlayer structure and interaction properties of l -lysine and L-Mt. The results of X-ray powder diffraction (XRD) and Fourier transform infrared (FTIR) spectrum suggested that Lys+ was intercalated into the interlayer of Na-montmorillonite (Na Mt) successfully. The batch adsorption experiments were implemented to study the adsorption capacity of Pb(II) on L-Mt in water. The maximum adsorption capacity of Pb(II) on the L-Mt (up to 43.3 mmol/100 g) were considerably higher than that on Na Mt (up to 15.3 mmol/100 g), at room temperature. The adsorption isotherms of both, L-Mt and Na Mt can fit the Langmuir isotherm. The adsorption experiments showed that Pb(II) removal efficiency of L-Mt is better than Na Mt in acidic solution. The simulation results revealed the micro-mechanism of Lys+ inserted into the interlayer gallery of Na Mt. It can be deduced that lysine interacted with montmorillonite surface mainly through the protonated side-chain amino group rather than through the protonated main-chain amino group or deprotonated carboxyl group. These consequences are expected to elucidate the adsorption mechanisms occurring at the water/clay minerals interface at atom level, providing significant insight into the adsorption and retention of Pb(II) on L-Mt composite, and lead to relevant engineering applications while treating heavy metals of wastewater. Graphical abstract Unlabelled Image Highlights • l -lysine modified montmorillonite (L-Mt) has higher adsorption capacity for Pb(II) than Na Mt. Their maximum adsorption capacity is 43.3 mmol/100 g and 15.3 mmol/100 g, respectively. • L-Mt is more efficient on the retention of Pb(II) than Na Mt. When pH 3.0, the desorption ratio of Pb(II) is 16.08% and 58.31%, respectively. • The microstructure and interaction between lysine and Na Mt has been revealed by molecular dynamic simulation. [ABSTRACT FROM AUTHOR]

In this study, we reported a novel type-I heterojunction between red phosphorus and graphitic carbon nitride under vacuum condition, which is a novel synthesis process. For preparing the red phosphorus composites, the vacuum condition is appropriate to prevent it from self-ignition. The prepared materials were analyzed with different analytic techniques for the confirmation of their heterojunctions and structure formation. The introduction of red phosphorus into graphitic carbon nitride, reduce the structural defects and increase the charge separation ability. After medication, the synthesized composite shows an enhanced photocatalytic activity against acute toxicity category-III non-color (MTSM, Metsulfuron methyl) and color (RhB), organic pollutants. The photocatalytic degradation mechanism (Mott-Schottky and VB-XPS) study reveal that red phosphorus /graphitic carbon nitride possess type-I heterojunction with enhanced catalytic behavior, due to the effective transformation of photo-generated electrons from CB of GCN to CB of RP with the help of heterojunctions and due to unmoved photo holes on VBs. Synthesized composites also maintained their performance after reused them in three cyclic form. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • Efficient Fe-ZrO 2 /g-C 3 N 4 photocatalyst successfully prepared. • FZ-GCN is efficient for the degradation of acarbose (ACB) and rhodamine (RhB). • Prepared catalyst have more degradation ability under visible light. • Acarbose (ACB) degradation products was studied. Abstract Fe-ZrO 2 imbedded g-C 3 N 4 was successfully prepaid by solvo-thermal method for the photo-degradation of anti-diabetic drug, acarbose (ACB). The synthesized material were characterized with the help of FT-IR-Spectroscopy, X-ray diffraction, UV–vis-Spectroscopy, X-ray photoelectron spectroscopy, transmission electron microscopy, HPLC-MS and scanning electron microscopy. These characterization results indicated that the target materials was well prepared and photo-catalytically active. The target catalyst (Fe-ZrO 2 /g-C 3 N 4) showed very high photo-degradation rate against acarbose (ACB) and rhodamine (RhB). Presence of heterojunction between FZ and GCN increased the surface area and light absorbance capability. HPLC-MS scrutiny indicated that photo-degradation process, under visible light, split the ACB into lot of intermediates and finally degraded completely. [ABSTRACT FROM AUTHOR]

The vacuum tube method has been used for the construction of nondestructive and physically stable graphitic carbon nitride/graphene nanoplatelet composites and their photocatalytic behavior studied by measuring different photoactivities, such as photocurrent, photoluminescence, and the photodegradation of tetracycline hydrochloride under visible‐light irradiation. The formation of a heterojunction was confirmed by XRD, TEM, SEM, FTIR, XPS, and Raman spectroscopy. The results of this research indicate that the vacuum tube method is a facile, economic, and environmentally friendly approach to the preparation of composites. An ion‐trapping experiment indicated that, under visible light, the most effective photocatalyst generated the superoxide radical (O2·–) and holes (h+) to achieve the complete degradation of tetracycline hydrochloride. [ABSTRACT FROM AUTHOR]

Using condensation heat from cold storage refrigeration systems to provide heat for domestic hot water preparation and industrial hot water supply promotes energy conservation. However, few studies have investigated cold storage condensation heat recovery using phase change materials (PCMs). In this study, a cold storage condensation heat recovery system that uses PCMs has been designed and analysed. According to the principle of energy cascade recycling, different operation modes could be effectively switched to recycle condensation heat. Furthermore, a novel and suitable phase change composite material is developed for cold storage condensation heat recovery, which has a relatively large latent heat, high thermal conductivity, and an appropriate phase change temperature (i.e. 80 °C). With carnauba wax (CW) as the PCM and expanded graphite (EG) as the additive, a composite was developed with an optimal mass ratio of CW:EG = 10:1. The thermal and physical properties and the interior structure of the composite were then investigated using a scanning electron microscope (SEM), thermal constants analyser (Hot Disk), differential scanning calorimeter (DSC), and Fourier transform infrared spectrometer (FT-IR). Furthermore, experiments on the melting and solidification processes and accelerated thermal cycling were also conducted. It was found that at the optimal mass ratio of 10:1, the temperatures of the CW/EG composite in the melting and solidification processes were 81.98 °C and 80.43 °C, respectively, while the corresponding latent heats were 150.9 J/g and 142.6 J/g, respectively. During both processes, CW could retain its original worm-like structure after being completely adsorbed by EG. Compared to only CW, the melting and solidification time of the CW/EG composite were reduced by 81.7% and 55.3%, respectively, while its thermal conductivity was 16.4 times higher. After 1000 runs of accelerated thermal cycling, the endothermic/exothermic phase change temperatures of CW and the CW/EG composite increased by only 0.42%/0.42% and 0.23%/0.27%, respectively, while their endothermic/exothermic latent heats decreased by 4.96%/4.78% and 2.05%/3.44%, respectively. These results indicate that both CW and the CW/EG composite have excellent thermal reliability, while the CW/EG composite exhibits a slightly better performance. Finally, the experiments show that the CW/EG composite has desirable thermal and physical properties such as high thermal conductivity and reliability; Hence, it has good potential as a material for facilitating condensation heat recovery from cold storage refrigeration systems. [ABSTRACT FROM AUTHOR]

[Display omitted] • Fe-DP was first applied in the detection of organophophonates. • Fe-DP had highly selectivity and sensitivity for trace determination of DTPMP. • The micro-mechanism of fluorescence quenching was revealed. Diethylenetriamine pentamethylene phosphonic acid (DTPMP) is one of the most commonly used amino organic phosphonates. The existing methods for DTPMP detection are complicated, time-consuming, and cannot detect trace DTPMP in the natural environment. In the present work, the Fe-based 3,5-dimethyl pyrazole fluorescent sensor (Fe-DP) was constructed. The addition of Fe3+ to DP solution can greatly decrease the fluorescent intensity of DP, while the addition of different concentrations of DTPMP will restore the fluorescence intensity of DP to different degrees, to achieve quantitative detection of DTPMP, and the detection limit (LOD) of DTPMP was lower as 0.105 μΜ. The Fe-DP fluorescent sensor exhibited excellent anti-interference ability and good stability. Moreover, the fluorescence quenching mechanism of DP by Fe3+ was revealed by UV absorption spectrum and Multiwfn wavefunction analysis based on density function theory (DFT). The results revealed that the excitation of DP belonged to local excitation, in which the electrons were donated primarily by the N atom with double bond and redistributed within the pyrazole ring. The fluorescence quenching of adding Fe3+ was not caused by resonance energy transfer or charge transfer, which did not belong to dynamic quenching, but due to the ground state complex formed by the coordination of Fe3+ and the double bond N atom on the DP pyrazole ring. [ABSTRACT FROM AUTHOR]

A simple co-precipitation method was used to synthesize ibandronate nano-functionalized hydroxyapatite (IB-HAP) and used for the removal of Pb2+/Cu2+ and chlortetracycline. The effects of the amount of modifier IB added, the initial concentration and the pH value of the solution on the adsorption effect of heavy metal ions were investigated. When the P atom in IB accounts for 5% of the total phosphorus, the adsorption capacity of IB-HAP was 1565.3 mg/g (Pb2+) and 246.71 mg/g (Cu2+), respectively. By adding heavy metal ions and chlortetracycline (CTC) in different addition sequences, the co-adsorption effect of various pollutants on IB-HAP was studied. According to microstructure analysis and simulation, the adsorption mechanism was studied from a microscopic point of view. It is the first time that modifiers and pollutants were used as central molecules to study the interaction sites and interaction strengths with surrounding molecules in a wholly covered state by Hirshfeld surface analysis. Finally, the desorption experiments showed that IB-HAP had strong regeneration and sustainability. These results showed that IB-HAP was a potential adsorbent, and this study also provided new guidelines and valuable methods for analyzing the mechanism of co-adsorption of heavy metal ions and antibiotics. [Display omitted] • IB-HAP was synthesized, and its single adsorption capacity was 1565.3(Pb2+) and 246.71(Cu2+) mg/g, respectively. • Different addition sequences would affect the co-adsorption effect of Cu2+/Pb2+ and chlortetracycline. • The interactions in completely surrounded states were firstly studied by Hirshfeld surface analyses. • Hydrogen bond and coordination interaction were the main force for the adsorption process. • IB-HAP had strong regeneration and sustainability. [ABSTRACT FROM AUTHOR]

Our previous studies have shown that the modification of hydroxyapatite with organic phosphonates can greatly improve the adsorption effect of hydroxyapatite on heavy metal ion pollutants. Hydroxyethylydene-1,1-diphosphonate (HEDP) is a widely used multi-purpose chemical agent with the advantage of lower-cost, but the preparation and application of hydroxyapatite composites doped by HEDP have not been reported. Therefore, in the present work, calcium nitrate and diammonium hydrogen phosphate were used as the calcium source and inorganic phosphorus source, respectively. 5%, 10%, 20% and 25% HEDP was added as an organophosphine source in the process of preparing hydroxyapatite （HAP）to obtain inorganic-organic phosphorus hybrid HAP composite materials with different HEDP doping amounts, respectively. XRD characterization showed that when HEDP doping was 20% of total phosphorus, the crystallinity of the resulting composite material was greatly reduced and became amorphous HAP, and the maximum adsorption capacity of the obtained amorphous HAP was 1893.7 mg/g, 239.3 mg/g, 285.4 mg/g, and 339.7 mg/g for Pb2+, Cu2+, Zn2+ and Cd2+, respectively, which was 8.47, 4.25, 3.29, 3.41 times that of the commercial HAP, respectively. Furthermore, Hirshfeld surface analysis specially including fingerprint plot was applied to investigate the interaction between HEDP and HAP, and reduced density gradient (RDG) method was carried out to explore the interaction mechanism of HEDP doping amorphous HAP composite and heavy metal ions. Because of the low price of HEDP, the simple and low-consumption preparation method and the excellent removal effect to various heavy metal pollutants, the inorganic-organic phosphorus hybrid amorphous HEDP-HAP composite material will have broad application prospects in the field of heavy metal pollution control. [Display omitted] • Inorganic-organic phosphorus hybrid amorphous HEDP-HAP was synthesized. • The adsorption capacity of HAP-H-2.0 was much higher than that of HAP. • Hirshfeld surface analysis combined fingerprint plot were applied. • RDG was firstly used to reveal the interaction mechanism among different fragments. [ABSTRACT FROM AUTHOR]

Thecrystal morphology of the energetic material cyclotrimethylenetrinitramine (also known as RDX) influenced by the solvent effectwas investigated via molecular dynamics simulation. The modified attachmentenergy (MAE) model was established by incorporating the growth parameter–solventterm. The adsorption interface models were used to study the adsorptioninteractions between solvent and RDX surfaces. The RDX crystal morphologygrown from the cyclohexanone (CYC) solvent as a case investigationwas calculated by the MAE model. The calculation results indicatedthat, due to the effect of CYC solvent, (210) and (111) faces hadthe greatest morphological importance on the final RDX crystal, whilethe morphological importance of (020), (002), and (200) faces werereduced. The predicted RDX morphology was in reasonable agreementwith the observed experiment result. [ABSTRACT FROM AUTHOR]

In this work, a molecular dynamics investigation was performed to study the effect of the solvents acetone and cyclohexanone on the crystal habits of hexogen. The results show that the adsorption energies of hexogen polar faces such as the (002), (210), (111), and (200) faces are larger than that of the nonpolar (020) face. The adsorption interactions of hexogen surfaces with acetone are stronger than those with cyclohexanone. The adsorption interactions consist of van der Waals and electrostatic interactions. The effect of solvents on the crystal growth of hexogen is discussed by comparing the adsorption energy of each crystal face. It may qualitatively predict that if hexogen crystallizes from polar solvents (acetone and cyclohexanone), the morphological importance of polar faces increases, especially in acetone solvent, while the importance of the nonpolar (020) face probably diminishes, even disappears. The theoretical prediction properly explains the different crystal morphologies of hexogen observed experimentally in these two solvents. [ABSTRACT FROM AUTHOR]

Highlights: [•] Crystal morphology of ANPyO in vacuum and solvent was predicted by attachment energy. [•] Crystal shape becomes very close to a flake in trifluoroacetic acid solvent. [•] Interaction energies include hydrogen bond, Coulomb and Van der Waals forces. [•] Analysis of solvent self-diffusion coefficient shows stirring affects crystal habit. [ABSTRACT FROM AUTHOR]

Molecular dynamics simulations have been performed to investigate the effect of acetone solvent on the crystal morphology of RDX. The results show that the growth morphology of RDX crystal in vacuum is dominated by the (111), (020), (200), (002), and (210) faces using the BFDH laws, and (111) face is morphologically the most important. The analysis of surface structures of RDX crystal indicates that (020) face is non-polar, while (210), (111), (002), and (200) faces are polar among which (210) face has the strongest polarity. The interaction between acetone solvent and each RDX crystal face is different, and the order of binding energy on these surfaces is (210) > (111) > (002) > (200) > (020). The analysis of interactions among RDX and acetone molecules reveal that the system nonbond interactions are primary strong van der Waals and electrostatic interactions containing π-hole interactions, the weak hydrogen bond interactions are also existent. The effect of acetone on the growth of RDX crystal can be evaluated by comparing the binding energies of RDX crystalline faces. It can be predicted that compared to that in vacuum, in the process of RDX crystallization from acetone, the morphological importance of (210) face is increased more and (111) face is not the most important among RDX polar surfaces, while the non-polar (020) face probably disappears. The experimentally obtained RDX morphology grown from acetone is in agreement with the theoretical prediction. [ABSTRACT FROM AUTHOR]

Abstract: Molecular dynamics (MD) simulations were employed to investigate the interactions between polyether polyamino methylene phosphonate (PAPEMP) with different degrees of polymerization (n=1–7) and (010), (020) crystal surfaces of anhydrite. An aqueous environment was added through the introduction of water in the simulation cell. The results showed that PAPEMP molecules attach to the surfaces rather than remain in the bulk water and the interactions of the same PAPEMP molecule with the two surfaces show small differences; under the same mass of PAPEMP (n=1–7), the order of the binding energy E m of PAPEMP is as follows: PAPEMP (n=3)>PAPEMP (n=2)>PAPEMP (n=1)>PAPEMP (n=4)>PAPEMP (n=6)>PAPEMP (n=5)>PAPEMP (n=7). The number of the functional groups and the stereo-hindrance effect are two main factors influencing the interactions between PAPEMP and anhydrite. When n≤3, the former is the main factor; while n>3, the latter is the main factor. The binding energies are mainly provided by the ionic bond and the non-bonding interaction. The structures of the polymers are deformed during the combining processes. Simulation results provide theoretical guidance to judge the performance of scale inhibitors, and synthesize new highly effective scale inhibitor. [Copyright &y& Elsevier]

• Cu-MOF-74 was first applied in the detection of organophophonates. • Cu-MOF-74 had highly selectivity and sensitivity for rapid determination of ATMP. • The fluorescence intensity of Cu-MOF-74 increased 24.2 times by adding 90 μΜ ATMP. • The mechanism of action between Cu-MOF-74 and ATMP was firstly revealed. Due to the lack of rapid and efficient detection methods for the determination of trace organic phosphonate concentrations in the natural aqueous system, little is known about their impact on the ecosystem. Amino trimethylene phosphonic acid (ATMP) is an organic phosphonate that has been widely used in many fields. In the present work, the copper-based organic framework material (Cu-MOF-74) for the specific detection of amino trimethylene phosphonic acid (ATMP) in aqueous solution was prepared by hydrothermal synthesis using 2,5-dihydroxyterephthalic acid (DHTP) as raw material and copper nitrate trihydrate as metal source. The synthesized material can be used as a "turn-on" fluorescent sensor for the specific sensing of ATMP, the fluorescence intensity of Cu-MOF-74 can be enhanced 24.2 times by ATMP (90 μΜ), the emission wavelength of the fluorescence emission spectrum of the system was blue-shifted, and the detection limit (LOD) of ATMP was 0.844 μΜ. Moreover, the mechanism of ATMP greatly increasing the fluorescence intensity of Cu-MOF-74 was investigated by experimental and theoretical calculations of quantum chemistry. The experimental results showed that ATMP was involved in the coordination of open metal sites in Cu-MOF-74. Multiwfn wavefunction analysis results demonstrated that the charge transfer from the benzene ring and hydroxyl groups of the ligand to the metal (LMCT) occurred during the electron excitation of Cu-MOF-74, but after adding ATMP, the coordination of ATMP with copper led to the interruption and reduction of the energy transfer and electron transfer from ligand DHTP to Cu2+, and the fluorescence intensity of Cu-MOF-74 was improved. The Cu-MOF-74 fluorescent probe exhibited excellent anti-interference ability, high selectivity, good fluorescence intensity stability in the short term, so it can be used as a reliable fluorescent probe for the highly specific detection of low concentration ATMP, the revealed microscopic mechanism of Cu-MOF-74 fluorescent probe to ATMP from the atomic level can provide a theoretical basis for the research of new fluorescence detectors. [ABSTRACT FROM AUTHOR]

The interaction of seven pamidronate bisphosphonate (Pami-BPs) and its analogs with the hydroxyapatite (HAP) (100) surface was studied using density functional theory (DFT) and molecular dynamic (MD) methods. Partial Mulliken oxygen atomic charges in protonated structures were calculated at the level of B3LYP/6-31G*. The MD simulation was performed using the Discover module of Material Studio by compass force field. The results indicate the abilities of donating electrons of the oxygen atoms of the phosphate groups that are closely associated with the antiresorptive potency. The binding energies, including vdw and electrostatic, are used to discuss the mechanism of antiresorption. The results of calculations show that the strength of interaction of the HAP (100) face with the bisphosphonates is N > N > N > N > N > N > N according to their experimental pIC values. [ABSTRACT FROM AUTHOR]

Abstract: This study investigated parental psychological control of adolescents when construed as disrespect of individuality. First, 120 adolescents from 5 cultures were interviewed and asked to identify specific parental behaviors that communicated to them that they were disrespected as individuals. The interview data were coded and 8 new survey items were constructed to reflect key content. These items were then administered to 2100 adolescents in the same cultures along with a traditional measure of psychological control (PCS). Confirmatory factor analyses indicated that model fit was better when the two scales were kept separate, across culture and sex of parent. In structural equation models, the new scale – labeled Psychological Control – Disrespect – accounted for all and more of the variance in youth depression and antisocial behavior than the PCS did. The discussion centers on the validation the study makes of the construct and offers several suggestions for future research. [Copyright &y& Elsevier]

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]

Two gemini surfactants propylbis (dodecyldimethyl) ammonium chloride (12−3−12) and propylbis (octadecyldimethyl) ammonium chloride (18–3-18) with different chain lengths were used to modify Ca- montmorillonite (Ca-Mt). XRD results showed that the arrangement of surfactants was mainly paraffin-type and with additional minor lateral-bilayer in the interlayer space of montmorillonite. Batch adsorption tests indicated that the modified organo-montmorillonite (G 12 -Mt and G 18 -Mt) had better removal effect on three benzotriazole emerging contaminants (ECs) than that of original Ca-Mt, and the sequence of adsorption capacity was 1-Hydroxybenzotriazole (OHBTA) > benzotriazole (BTA) >5-methylbenzotriazole (TTA). Molecular dynamics simulation was carried out to reveal the arrangement, conformation and behavior of Gemini surfactants in the interlayer of Mt. at atomic level. The results suggested that one of the two long alkyl chains was erected in a paraffin-type arrangement, the other long alkyl chain accompanying with the positively charged N head groups & the propyl spacer were parallel to the Mt. (001) plane and was fixed near the top and bottom surfaces with the arrangement of lateral-bilayer, which was agreement with the XRD data. BTA molecules located at the aggregate organic phase formed by the alkyl chain, while Cl− ions preferred to appear in the middle area of the interlayer of montmorillonite. Meanwhile, Multiwfn wavefunction program was applied to quantitatively analysis the molecular surface area in different electrostatic potential (ESP) intervals, the ESP minimum & maximum values on the three ECs molecular vdW surface, integrating with color-filled ESP planar maps and VMD program to insight the electrostatic interaction and magnitude order between Gemini surfactants modified Ca-Mt and three pollutants. The adsorption mechanisms of Gemini surfactants modified Mt. to three benzotriazole emerging contaminants involved electrostatic interaction and hydrophobic partitioning effect. [Display omitted] • ESP distribution was used to quantitatively assess the electrostatic interaction. • MD simulation was used to reveal the dynamics of interlayer species. • The adsorption effects of different gemini surfactants modified Mts were compared. • The adsorption micromechanisms were uncovered. [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]

• 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]

[Display omitted] • Environmentally friendly D-Mt composite is prepared. • The adsorption of AMP and AMX by D-Mt-1.4 under different conditions was studied. • DFT was applied to quantitatively analyze the molecular surface of AMP and AMX. • Multiwfn program was applied to quantitatively analyze the molecule surface. The quaternary ammonium surfactant-dodecyl benzyl ammonium chloride (DDBAC) was applied to modify Ca-montmorillonite (Ca-Mt) to obtain organo D-Mt that was used as the adsorbent for micropollutants-ampicillin (AMP) and amoxicillin (AMX). The XRD characterization indicated that DDBAC intercalated the interlayer space of Ca-Mt. When the amount of modifier was 1.4 CEC, the basal spacing enlarged from 1.53 nm to 2.97 nm, and the arrangement of modifier molecules were sloped in the interlayer of Ca-Mt along the longest axis. The saturated adsorption capacity of D-Mt-1.4 for AMP and AMX was 30.86 mg/g and 13.29 mg/g, respectively, while the saturated adsorption capacity of Ca-Mt for two contaminants was only 0.36 mg/g and 0.16 mg/g, respectively. The adsorption of the two pollutants was more consistent with Freundlich adsorption isotherm second-order kinetic model, and the thermodynamic study suggested that adsorption was more likely to occur at higher temperatures, which means that the adsorption of two pollutants was a spontaneous endothermic process. Moreover, Multiwfn wavefunction program based on Density Functional Theory (DFT) was applied to reveal the microadsorption mechanism of D-Mt to two pollutant molecules. This work confirmed that Ca-Mt functionalized by DDBAC was promising adsorbents for micro-contaminants of antibiotics and the insight of the adsorption mechanism from the atomic level, providing theoretical guidance for architecting high performance adsorbent. [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]

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]

Co2+‐ZIF‐67 metal‐organic framework nanoparticles (NMOFs), act as nanozymes catalyzing diverse processes, including peroxidase, oxidase, and catalase activities. Peroxidase activities are reflected by the nanozyme‐catalyzed H2O2 oxidation of dopamine to aminochrome, the H2O2 oxidation of NADH to NAD+, the H2O2‐catalyzed generation of chemiluminescence through oxidation of luminol, and the H2O2‐mediated oxidation of aniline to polyaniline. Oxidase activities of the nanozyme are demonstrated by the Co2+‐ZIF‐67 NMOFs catalyzed aerobic oxidation of dopamine to aminochrome and of NADH to NAD+, and catalase activities of the nanozyme are reflected by the catalytic decomposition of H2O2. Moreover, the Co2+‐ZIF‐67 catalyzed oxidation of aniline to polyaniline (PAN) by H2O2 is accompanied by the coating of NMOFs with PAN to yield a Co2+‐ZIF‐67/PAN hybrid material. Coating the particles in the presence of guest substrates leads to molecular imprinted PAN matrices revealing enhanced ZIF‐67 catalyzed transformations as compared to non‐imprinted PAN matrices. This is demonstrated by imprinting of 2,2′‐azinobis(3‐ethylbenzothiazoline‐6‐sulfonic acid), ABTS2−, in the PAN coating and the 3.3‐fold enhanced catalyzed oxidation of ABTS2− by H2O2, as compared to the non‐imprinted PAN hybrid composite. Moreover, imprinting of L‐/D‐DOPA in the PAN coating of Co2+‐ZIF‐67 NMOFs leads to chiro‐selective H2O2‐guided oxidation of L‐/D‐DOPA to dopachrome by the NMOFs/PAN composite. [ABSTRACT FROM AUTHOR]

The spent electroless nickel plating (SENP) solution comprises abundant complexed nickel, hypophosphite, and phosphite ions, alongside scant organic additives. In this study, we introduced an innovative method that uses a combination of alkali and heat treatment-activated PMS to disrupt the nickel ion complexation, facilitating hypophosphite and phosphite oxidation, and the alkali acts as a precipitant for nickel. Consequently, nickel and phosphorus precipitated sequentially, enabling their efficient separation and recovery. With a 4 g L−1 PMS dose, the hypophosphite (H2PO2−) and phosphite (HPO32−) conversion rates reached 100% and 99.69%, respectively. After the precipitation and separation of the concentrated SENP solution, residual nickel and phosphorus levels significantly dropped to 10.91 mg L−1 and 12.29 mg L−1, respectively. Subsequently, capacitive deionization (CDI) concurrently removed nickel and phosphorus to comply with emission standard GB39731-2020. Under optimal conditions, nickel and total phosphorus removal efficiency reached 96.69% and 93.62%, respectively, and the residual concentration decreased to 0.36 mg L−1 and 0.78 mg L−1, respectively. This innovative, streamlined strategy was proposed for the green treatment and recovery of nickel and phosphorus resources from spent electroless nickel plating solutions. [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]

• 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]

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]

Abstract A novel Gemini surfactant, Propyl bis (hexadecyl dimethyl ammonium) chloride (16-3-16), was utilized to modify Ca-montmorillonite (Ca-Mt) to obtain organo-montmorillonite (G-Mt). The structure and morphology of G-Mt were characterized by X-ray diffraction (XRD), Fourier Transform Infrared spectroscopy (FT-IR), Scanning electron microscope (SEM), Energy Dispersive Spectrometer (EDS), Thermogravimetric analysis (TGA), N 2 adsorption/desorption isotherms (BET) and Zeta potential. G-Mt was used to adsorb a class of emerging contaminants (ECS) such as 1-Hydroxybenzotriazole (HOBT), 1H-Benzotriazole (BTA) and 5-Methyl-1H-benzotriazole (TTA) from wastewater. Molecular dynamic (MD) simulations were performed to reveal the arrangement of 16-3-16 in the interlayer gallery of Ca-Mt. Furthermore, the adsorption properties of G-Mt were observed under different experimental conditions. The results showed that the saturation loading of 16-3-16 on Ca-Mt was 1.0 CEC and the maximum adsorption capacities at equilibrium were 25.93 mg/g, 18.31 mg/g and 16.24 mg/g for HOBT, BTA, and TTA, respectively. However, the adsorption capacities of three contaminants on Ca-Mt were only 2.37 mg/g, 1.28 mg/g, and 1.06 mg/g. The optimum removal of HOBT, BTA and TTA occurred at pH 4, 9, 9 respectively. The adsorption processes of three contaminants fitted well with the Langmuir isotherm model and the pseudo-second-order model. Thermodynamic results indicated that the adsorption processes of HOBT, BTA, and TTA on G-Mt were spontaneous and endothermic. These researches are expected to provide a sixpenny and efficient method to treat emerging contaminants in wastewater. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • Synthesis of Sup-Bi 2 O 3 /Bi 2 MoO 6 under optimized reaction conditions i.e. time, pH and concentration. • The photocatalytic activity of the synthesized Sup-Bi 2 O 3 /Bi 2 MoO 6 is better in polar solutions. • Sup-Bi 2 O 3 /Bi 2 MoO 6 composite presents zero gap heterojunction. • Tetracycline (TC), ciprofloxacin (CPFX), Rhodamine B (RhB), and Methylene blue (MB) degraded successfully. Abstract In this article, Bi 2 O 3 /Bi 2 MoO 6 composites were synthesized hydrothermally under optimized conditions, by adjusting pH, the concentration of polyvinylpyrrolidone (PVP (K30)) and reaction time. During the synthesis process, flower-root shaped zero-gap Bi 2 O 3 /Bi 2 MoO 6 heterojunctions were successfully synthesized. The adopted samples were characterized by X-ray diffraction (XRD), Scanning electron microscope (SEM), Energy spectrometer (EDS), X-ray photoelectron spectroscopy (XPS), Diffuse reflectance spectra (DRS), Photoluminescence (PL), and Fourier transform infrared spectroscopy (FT-IR). The photocatalytic activity was measured under visible-light-irradiation (λ > 420 nm) by degrading tetracycline (TC), ciprofloxacin (CPFX) (antibiotics) and rhodamine B (RhB), methylene blue (MB) (dangerous dyes). The degradation results indicated that photocatalyst sample synthesized at pH 9.0, PVP (K30) 0.05 mol/L and 80 min reaction time (Sup-Bi 2 O 3 /Bi 2 MoO 6) demonstrated highly efficient performance. The Sup-Bi 2 O 3 /Bi 2 MoO 6 showed the highest apparent rate constant (K app) that's 50% more than the samples prepared at ordinary conditions. Photocatalytic degradation order was i.e. RhB > TC > CPFX > MB, which depends on the polarity of the degrading medium. [ABSTRACT FROM AUTHOR]

A novel electrochemical sensor based on nitrogen doped graphene (NGE) and palygorskite (Pal) for the simultaneous detection of hydroquinone (HQ) and catechol (CT) has been proposed. Pal is particularly pointed out for its appreciable specific surface area and reactive-OH groups on its surface. Acid treatment Pal demonstrated better physico-chemical properties, which are propitious to electrochemical sensor construction. The introduction of NGE not only improved the poor conductivity of Pal but also served as an excellent adherent matrix. The modified electrode demonstrated the enhanced redox peak currents of HQ and CT with good discrimination. Under optimized conditions, the linear ranges for HQ and CT were 2–50 μM and 1–50 μM, with detection limit (LOD) of 0.8 μM and 0.13 μM, respectively. The result designates that the Pal/NGE composite promises to be a new eco-friendly modified material for sensor fabrication. [ABSTRACT FROM AUTHOR]

A novel metal free, graphitic carbon nitride self-type heterojunction was successfully created. A self-type heterojunction between two different kind of graphitic carbon nitride with a promote charge separation ability, one was prepared by solvothermal using the dicyandiamide as precursor and other was prepared by direct heating from melamine precursor. This synthesis process is facile, economical and environment friendly. The confirmation of synthesis and heterojunction formation was based on the X-ray-Diffraction, Transmission electron microscopy, Scanning electron microscopy, Fourier transform infrared spectra, X-ray photoelectron spectroscopy and photocurrent. The potential difference in heterojunction between different types of g-C 3 N 4 is the main acting power for the proficient separation and transformation of photo generated charges. Degradation results indicated that, the removal of antibiotic from effluents, graphitic carbon nitride heterojunction (GCN-DM) pointedly enhanced the visible light catalytic activity over solo graphitic carbon nitride (GCN-D, GCN-M). The improved photocatalytic behaviour of heterojunction may be due to charge separation and transfer ability with prolong lifetime of photo-generated charge carrier. The results also indicated that the optical and surface area properties also play a significance role in enhancement of photo-catalytical ability of target photo-catalyst. [ABSTRACT FROM AUTHOR]

• A redesigned and novel two-chamber electrodeposition-electrodialysis combination craft was adopted. • The efficient recovery of Ni2+ and the synchronous removal of HPO 3 2- from spent bath was achieved in simple and rapid one-step purification. • The influence of current density, operation time, pH, dilution multiple, flow rate, and electrolyte concentration on craft performance were investigated. With the continuous promotion and application of electroless nickel plating technology, the environmental pollution caused by heavy metals nickel and phosphorus in the spent bath becomes more serious. It is challenging to develop a method for the treatment of a spent electroless nickel plating bath with the high-efficiency recovery of Ni2+ and synchronous removal of HPO 3 2-, no secondary pollution, and low energy consumption. Herein, a means that absolutely incorporates the ascendancy of two single treatment methods, called a combination of electrodialysis and electrodeposition, was used to treat the spent electroless nickel plating bath. The effects of current density, operation time, pH value of the spent bath, dilution multiple, flow rate, and electrolyte (Na 2 SO 4) concentration on the recovery, removal rate, and energy consumption were investigated. Then, the reusability of the ion-exchange membrane was studied. The experimental results indicated that the recovery of Ni2+ was 82.34%, the removal of HPO 3 2- was 51.61%, the energy consumption of this method was only 18.28 Wh/kg, and the stability of the anion exchange membrane was desirable. Overall, the study of this combined process provides a basis for the one-step treatment of spent electroless nickel plating bath by a comprehensive method and an idea for engineering the application of handling spent bath. [ABSTRACT FROM AUTHOR]

In order to understand the mechanism of the effect of solvent on the crystal morphology of explosives, and be convenient for the choice of crystallization solvent, the attachment energy (AE) model was performed to predict the growth morphology and the main crystal faces of 1,3,3-trinitroazetidine (TNAZ) in vacuum. The molecular dynamics simulation was applied to investigate the interactions of TNAZ crystal faces and ethanol solvent, and the growth habit of TNAZ in ethanol solvent was predicted using the modified AE model. The results indicate that the morphology of TNAZ crystal in vacuum is dominated by the six faces of [0 2 1], [1 1 2], [0 0 2], [1 0 2], [1 1 1] and [0 2 0], and the crystal shape is similar to polyhedron. In ethanol solvent, The binding strength of ethanol with TNAZ faces changes in the order of [0 2 1] > [1 1 2] > [0 0 2] > [1 0 2] > [1 1 1] > [0 2 0], which causes that [1 1 1] and [0 2 0] faces disappear and the crystal morphology becomes more regular. The radial distribution function analysis shows that the interactions between solvent and crystal faces mainly consist of coulomb interaction, van der Waals force and hydrogen bonds. [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]

[Display omitted] • Designed a fluorescent probe to detect 1-hydroxyethane-1,1-diphosphonic acid. • Explored the optimum conditions for detection. • Researched the fluorescence quenching mechanism in detail. Organic phosphonates are widely used as scale inhibitors and metal ion chelators in industrial water treatment. 1-hydroxyethane-1,1-diphosphonic acid (HEDP) is one of the application of extensive organic phosphonates. However, due to physical and chemical properties, the detection process is extremely complicated. In this work, a fluorescent probe was prepared to detect HEDP which used salicylic acid (SA) and ferric ion (Fe3+) as sources for the first time. As far as optical properties were concerned, Fe3+-salicylic acid complex (Fe-SA) designed as fluorescent probe was significantly different from SA. The detection limit of HEDP was 2.7 μM (0.56 mg/L) under the optimal experimental conditions. The fluorescence quenching of SA can be attributed to static quenching.. [ABSTRACT FROM AUTHOR]

In this work, a novel adsorbent, 3D hierarchical CS@PANI@ZnAl-LDH composite, has been successfully fabricated through the hydrothermal synthesis of the carbon sphere, oxidative polymerization of polyaniline, and in-site growth of ZnAl-layered double hydroxides, simultaneously applied for the naproxen removal from aqueous solutions. The dynamics and isotherms fit better with the pseudo-second-order and Langmuir model, demonstrating the chemisorption, monolayer, and endothermic process. In addition, the high uptake capacities of CS@PANI@ZnAl-LDH for naproxen was 545.5 mg/g at 298 K when the pH was 5.0, outperforming most previously reported materials. Moreover, after five adsorption-desorption cycles, the spent CS@PANI@ZnAl-LDH maintains high removal efficiency and structural composition, revealing excellent recyclability and stability. Furthermore, Fourier transformed infrared spectroscopy (FT-IR), and X-ray photoelectron spectroscopy (XPS) analyses indicate electrostatic interactions, π-π interactions, and hydrogen bonding between CS@APNI@ZnAl-LDH and naproxen. Quantitative analyses, Localized orbit locator (LOL)-π isosurface, and Independent Gradient Model further verify the adsorption mechanisms mentioned above, indicating the synergistic effects between PANI and ZnAl-LDH improve the elimination ability for naproxen. Significantly, Hirshfeld surface analyses reveal that naproxen behaves as the H-bond acceptor, and the ZnAl-LDH acts as the H-bond donor. This work provided a feasible way to design purification materials for wastewater treatment. [Display omitted] • 3D hierarchical CS@PANI@ZnAl-LDH composite was synthesized and characterized. • The maximum adsorption capacity of CS@PANI@ZnAl-LDH was 545.54 mg/g for naproxen. • Experimental analyses and theoretical calculations reveal the adsorption mechanisms. • Hirshfeld surface analyses explain the donor-acceptor relationship in hydrogen bonds. • Naproxen behaves as the H-bond acceptor and the ZnAl-LDH acts as the H-bond donor. [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] Effective removal of antibiotics in the environment can be a demanding issue concerning the ecosystem and human health. Photocatalysis and peroxymonosulfate (PMS) oxidation have become important methods to effectively remove stubborn pollutants. In this work, by integrating these two technologies, an efficient system for degrading chloramphenicol (CAP) in water was proposed. The system was constructed by coupling strontium-doped lanthanum cobaltate (LSCO5) with chlorine-doped carbon nitride (CGCN). By doping, the increase of oxygen vacancy and the adjustment of bandgap were realized. Photoluminescence and electrochemical impedance experiments showed that the heterojunction can promote electron transfer and photogenerated carrier separation. Under the synergistic effect of PMS oxidation and photocatalysis, the prepared composite with an optimal loading of 40% LSCO5 can degrade 95.6% of CAP within 20 min. Degradation experiments on different pollutants proved the versatility of the catalytic system. The enhanced degradation mechanism of CAP was explored based on the assessment of the degradation efficiency of CAP, electron paramagnetic resonance (EPR), and quenching experiments. Through liquid chromatography-mass spectrometry (LC-MS) analysis, a possible route for CAP degradation was also proposed. This research provides some inspiration for the remediation of polluted water with perovskite-based catalyst under the synergistic effect of PMS and photocatalysis. [ABSTRACT FROM AUTHOR]

Density functional theory calculations using an SMD model were performed to investigate the effect of solvents (cyclohexanone, acetone, dimethyl formamide and dimethyl sulphoxide) on the crystal quality and sensitivity of RDX. The results indicate that the N-N bond length of the RDX molecule in solvents differs clearly from that in gas phase. The solvent effect on bond and dihedral angles of RDX molecule is small, however, the RDX molecule still maintains the AEE configuration. Natural population analysis shows that, due to solvation effects, RDX O atoms attract more electrons in solvents than in gas phase, while more positive charge distributes to the molecular skeleton. The calculations of N-NO bond BDE and nitro group charge as well as surface electrostatic potential parameters reveal that the solvent effect may be helpful to reduce the sensitivity of RDX, but this effect has an upper limit. Finally, it can be predicted qualitatively that the crystal quality of RDX crystallized from cyclohexanone and dimethyl sulphoxide will be higher than that from acetone and dimethyl formamide. Experimental results support these theoretical predictions. [ABSTRACT FROM AUTHOR]

[Display omitted] • "Pre-embedded seed then growth" ensures the stability of the adsorbent structure. • Co-doping of dual-functional components exhibits effective synergistic adsorption. • Theoretical calculations of ligand exchange and hydrogen bonding mechanisms. • Adsorbents that degrade after adsorbing phosphates have fertilizer effect. • Proposing a closed-loop design from waste utilization to treatment and final reuse. Recovering and reusing of phosphorus (P) in wastewater is the optimal solution to address mineral shortages and eutrophication. Here, the layered double hydroxides (LDHs) grown on wood-derived aerogels (WAs) were prepared after screening the powdered precursors and named La/MgFe-LDH(LS)@WAs. The intricate pore structure and surface morphology of the WAs formed a fibrous network with ultra-low density, good strength and elasticity, allowing for uniform loading. The sample exhibited excellent adsorption capacity of 139.5 mg P/g at pH 4.0, and over 100.0 mg P/g within a wide pH range (3.0–8.0). Thomas and Yoon-Nelson models could effectively describe the dynamic adsorption process. Microscopic morphology and textural characteristics of the samples were characterized and molecular dynamics (MD) simulations and theoretical calculations based on density functional theory (DFT) were used to study the interaction mechanisms. The coordination bonds and weak interactions between the active component LS and La(OH) 3 with phosphates were characterized using interaction region indicator (IRI) and independent gradient model based on Hirshfeld molecular density partitioning (IGMH) methods. The atomic δg index mapped to the molecular structure vividly illustrated the maximum contribution of hydroxyl hydrogen to phosphate deprotonation oxygen in inter-fragment interactions on LS. Combining the formation of Me-O-P bonds characterized by X-ray photoelectron spectroscopy (XPS), the mechanism involves weak interactions (hydrogen bond) and chemical adsorption via ligand exchange. High removal efficiency was demonstrated in real wastewater. A method for waste reuse was also proposed. Plant cultivation experiments showed that La/MgFe-LDH(LS)@WAs could sustain wheat growth with slowly degrade and maintain high phosphate availability. The composite shows potential for water restoration, waste treatment, and value-added conversion in the production of controlled-release fertilizers. [ABSTRACT FROM AUTHOR]

• A novel ratiometric imprinted fluorescence sensor N -CDs@Eu-MOF@MIP was constructed. • Eu-MOF were introduced and enhanced the response sensitivity. • The dual emission strategy endowed sensors remarkable fluorescence color changes. • The fluorescence sensor selectively recognized malathion. • Smartphone-assisted platform offered a promising tool for visual inspection. Sensitive and rapid detection of pesticide residues in food is essential for human safety. A ratiometric imprinted fluorescence sensor N -CDs@Eu-MOF@MIP (BR@MIP) was constructed to sensitively detect malathion (Mal). Europium-based metal organic frameworks (Eu-MOF) were used as supporters to improve the sensitivity of the BR@MIP. N -doped carbon dots (N -CDs) were used as fluorescent source to produce fluorescent signal. A linear relationship between the concentration of Mal and the fluorescence response of the sensor was found in the Mal concentration range of 1–10 μM with a limit of detection (LOD) of 0.05 μM. Furthermore, the sensor was successfully applied for the detection of Mal in lettuce, tap water, and soil samples, with recoveries in the range of 93.0 % − 99.3 %. Additionally, smartphone-based sensors were used to detect Mal in simulated real samples. Thus, the construction of ratiometric imprinted fluorescence sensor has provided a good strategy for the detection of Mal. [ABSTRACT FROM AUTHOR]

[Display omitted] • A II-type BiVO 4 /BiOBr heterojunction was prepared by anion exchange method. • The mechanism of II-scheme photocatalysis was explained. • Photocatalysis and PMS activation synergistically promote the degradation of enrofloxacin. • The presence of PMS induces a transformation of the primary active species. • O 2 − and 1O 2 are the prominent radicals for ENR degradation. Compared with the pure photocatalytic degradation system, although the sulfate radicals ( S O 4 · -) generated in the peroxymonosulfate-assisted photocatalytic (PMS-photo) system redound to improve degradation activity. However, the degradation mechanism of the PMS-photo system still needs to be improved. For example, the relationship between superoxide radical (O 2 −) generation and PMS has been overlooked. Herein, the BiVO 4 /BiOBr photocatalyst was prepared via anion exchange method. Subsequently, the in-situ growth of BiVO 4 on the surface of BiOBr nanosheet was confirmed though various characterization techniques. The degradation performance of the PMS-photo system was investigated, in which the 10 wt% BiVO 4 /BiOBr (BVB) composite exhibited the highest efficiency in degrading enrofloxacin (ENR, 95 %, 90 min) and tetracycline (TC, 94 %, 20 min) under visible light. Moreover, the structure of the intermediate product and the corresponding toxicity were determined by liquid chromatography-mass spectrometry (LC-MS) and Toxicity Estimation Software (T.E.S.T). Photoelectrochemical and fluorescence detection were employed to reveal that 10 wt% BVB has the fastest photogenerated carrier generation, separation and transmission efficiency. In addition, results from radicals quenching experiments, electron paramagnetic resonance (EPR), energy band structure analysis and DFT calculation were combined to substantiate the formation of II-type heterojunction between BiVO 4 and BiOBr. More importantly, based on the above results, it was confirmed that the active species in the pure photocatalytic system were holes (h+) and electrons (e−). Due to the introduction of PMS, O 2 − and singlet oxygen (1O 2) were generated, thereby achieving efficient degradation of pollutants. This result revealed the effect of peroxymonosulfate on the generation of O 2 −, presented a new perspective on the synergy of PMS with photocatalysis and offered a novel avenue for enhancing the performance of underperforming photocatalysts. [ABSTRACT FROM AUTHOR]

[Display omitted] • A facile dual physico-chemical activation strategy is proposed. • The synthesized NPHPC possesses high specific surface area, pore volume, specific capacitance and excellent hydrophilicity. • The NPHPC delivered a splendid desalination capacity and good cycling stability. The preparation of heteroatom-doped hierarchical porous carbons (HPCs) possessing both high-performance and cost-effective is advantageous for the advancement of capacitive deionization (CDI). Biomass, which is abundant and inexpensive, has been widely utilized as a precursor for carbon electrodes. However, the simple pyrolysis of a single biomass typically leads to insufficient porosity with narrow surface area, along with poor wettability and conductivity, thereby resulting in limited desalination performance. Therefore, we employ ammonium dihydrogen phosphate (NH 4 H 2 PO 4) and potassium carbonate (K 2 CO 3) as chemical and physical activators, respectively, to co-activate lotus petiole (LP) for the preparation of N/P co-doped hierarchical porous carbon (NPHPC). In comparison with conventional single K 2 CO 3 activation, NPHPC prepared through dual physico-chemical activation exhibits exceptional specific surface area (S BET , 2170.00 m2/g), excellent pore volume (V pore , 1.16 cm3/g), outstanding mesoporosity (V meso /V pore , 72.41 %), superior hydrophilic performance (contact angle: 39°), high specific capacitance (221.86F/g), moderate N-doping (3.1 %) and P-doping (0.4 %). When assembled for desalination, the synthesized materials demonstrate a fabulous electroadsorption capacity of 21.85 mg/g together with notable cycling stability, highlighting their excellent application prospects. In summary, this work presents innovative ideas in proposing a facile synthesis of high-performance heteroatom-doped HPCs for CDI desalination. [ABSTRACT FROM AUTHOR]

Highly efficient multifunctional adsorbent successfully realizes the removal of Cr ions from wastewater. The adsorbent is easily separated from the water to avoid secondary pollution. [Display omitted] • A novel 3D multifunctional composite magnetic adsorbent material has been successfully synthesized and applied for the removal of Cr(VI) from solution. • The composite adsorbent enables efficient capture and reduction of Cr(VI) under full light exclusion conditions. • The exceptional recyclability mitigates the issue of secondary contamination from the adsorbent. Designing a magnetic adsorbent material that is both reducible and has strong adsorption properties is significant in reducing Cr(VI) ion pollution. Herein, a 3D multifunctional composite adsorbent for Cr(VI) ions was obtained by using Fe 3 O 4 surface-arrayed magnesium iron layered double hydroxides (Mg/Fe-LDH) micro sheets as a substrate with in situ growth of Cu 2 O nanoparticles (Cu 2 O NPs) on their surfaces. Under dark conditions, adsorption capacity of the Cu 2 O@LDH@Fe 3 O 4 for Cr(VI) was up to 218.82 mg·g−1, surpassing that of Cu 2 O, Mg/Fe-LDH@Fe 3 O 4 , and Mg/Fe-LDH by factors of 1.39, 4.41, and 8.32 respectively. Surprisingly, the removal of Cr(VI) was as high as 76.16 % by the Cu 2 O@LDH@Fe 3 O 4 (C initial = 200 mg/L, pH = 3). Kinetic, isotherm, and thermodynamic results reveal that the removal of Cr(VI) by the Cu 2 O@LDH@Fe 3 O 4 is consistent with the pseudo-second-order kinetic model of spontaneous monomolecular layer chemisorption. Density functional theory (DFT) calculations show that HCrO 4 - has a lower energy band gap and is more easily reduced by Cu 2 O. Therefore, the reason for the adsorbent having more removal effect under acidic conditions was revealed. The XPS and FT-IR experimental mechanism analysis results indicated that Cr(VI) is immobilized on the Cu 2 O@LDH@Fe 3 O 4 surface through electrostatic interactions, followed by reduction to Cr(III) by Cu 2 O NPs, which is subsequently adsorbed on the surface of the Cu 2 O@LDH@Fe 3 O 4. This novel adsorbent structure and unique Cr(VI) removal mechanism provide new ideas for the design of future adsorbents. [ABSTRACT FROM AUTHOR]