Unveiling glutamic acid-functionalized LDHs: understanding the Cr(VI) removal mechanism from microscopic and macroscopic view points.

Interlayer functionalization modulation is essential for modifying LDHs and improving their selectivity and adsorption capacity for target pollutants. In this work, Glu@NiFe-LDH was synthesized using a simple one-step hydrothermal method and tested for its ability to remove CrO42- from wastewater. The modification significantly increased the composite material's removal ability by 2-3 times, up to 98.36 mg g-1. The behavior of CrO42- adsorption on Glu@NiFe-LDH was further studied by adjusting the affecting factors (i.e., temperature, pH, contact time, initial concentration, and interfering substance), and the adsorption behavior was confirmed as a spontaneous and chemisorption process. And the result was that Glu@NiFe-LDH demonstrated high capacity, efficiency, stability, and selectivity for the adsorption of CrO42- in a single electrolyte and natural water containing competing anions. Furthermore, molecular dynamics simulations (NVT ensemble) were employed to further reveal the mechanism of glutamic acid modification on LDH at the microscopic scale. Additionally, the IRI analysis method revealed the mechanism of weak interaction between glutamic acid molecules and CrO42-. This study provides a detailed understanding of the intercalation mechanism involved in the amino acid modification of LDHs. It explains the adsorption mechanism of metal oxo-acid radicals by amino acid-modified LDHs from a theoretical perspective. The findings offer experiments and a theoretical basis for designing targeted adsorbents in the future.

A photoelectrochemical immunosensor based on magnetic all-solid-state Z-scheme heterojunction for SARS-CoV-2 nucleocapsid protein detection.

Rapid, convenient and accurate detection of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is urgently needed to timely diagnosis of coronavirus pandemic (COVID-19) and control of the epidemic. In this study, a signal-off photoelectrochemical (PEC) immunosensor was constructed for SARS-CoV-2 nucleocapsid (N) protein detection based on a magnetic all-solid-state Z-scheme heterojunction (Fe3O4@SiO2@TiO2@CdS/Au, FSTCA). Integrating the advantages of magnetic materials and all-solid-state Z-scheme heterostructures, FSTCA was implemented to ligate the capture antibody to form magnetic capture probe (FSTCA/Ab1). It can simplify the separation and washing process to improve reproducibility and stability, while allowing immune recognition to be performed in the liquid phase instead of the traditional solid-liquid interface to improve anti-interference. Besides, the heterojunction inhibited the recombination of photogenerated electron/hole (e-/h+) and promoted the light absorption to provide superior photoelectric substrate signal. The mechanism of photogenerated e-/h+ transfer of FSTCA were investigated by the electron spin resonance (ESR) spectroscopy. SiO2 spheres loaded with Au NPs utilized as an efficient signal quencher. The steric hindrance effect of SiO2@Au labeled detection antibodies (SiO2@Au-Ab2) conjugates significantly diminished light absorption and hindered the transfer of photogenerated electrons, further amplifying the signal change value. Based on the above merits, the elaborated immunosensor had a wide linear range of 10 pg mL-1-100 ng mL-1 and a low detection limit down to 2.9 pg mL-1 (S/N = 3). The fabricated PEC immunosensor demonstrated strong anti-interference, easy operation, and high sensitivity, showing enormous potential in clinical diagnosis of SARS-CoV-2.

The adsorption performance and micro-mechanism of MoS2/montmorillonite composite to atenolol and acebutolol: Adsorption experiments and a novel visual study of interaction.

MoS2/montmorillonite (MoS2/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 MoS2/Mt, MoS2 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 MoS2 interacted more strongly with ATE than ACE, which revealed the reason MoS2/Mt, Mt and MoS2 possessed higher adsorption capacity for ATE.

The synthesis and modification of highly fluorescent carbon quantum dots for reversible detection of water-soluble phosphonate-1-hydroxyethane-1,1-diphosphonic acid by fluorescence spectroscopy.

Photoluminescent (PL) carbon quantum dots (CQDs) were prepared successfully using a facile and green procedure. They exhibited striking blue fluorescence and excellent optical properties, with a quantum yield as high as 61.44%. Due to the fluorescence quenching effect and the stronger complexing ability of the phosphoric acid group of 1-hydroxyethane-1,1-diphosphonic acid (HEDP) to Fe3+ , CQDs doped with Fe3+ were adequately constructed as an efficient and sensitive fluorescent probe for HEDP-specific sensing. The proposed fluorescent probe had a sensitive and rapid response in the range 5-70 µM. Furthermore, quantitative molecular surface (QMS) analysis based on the Multiwfn program was applied to explore the complexation mode of HEDP and metal ions. The distribution of electrostatic potential (ESP), average local ionization energy (ALIE), the minimum value points and the position of the lone pair electrons on the surface of molecular van der Waals were further determined. More strikingly, this experiment achieved the quantitative detection of water-soluble phosphonate-HEDP, for the first time using fluorescence spectrometry. It has been proved to be an effective and intuitive sensing method for the detection of HEDP in real samples.

The single/co-adsorption characteristics and microscopic adsorption mechanism of biochar-montmorillonite composite adsorbent for pharmaceutical emerging organic contaminant atenolol and lead ions.

An eco-friendly corncob biochar based montmorillonite composite (Cc-Mt) was synthesized for the single adsorption and co-adsorption of lead (Pb(II)) and a pharmaceutical emerging organic contaminant Atenolol (ATE). In single adsorption system, the maximum equilibrium capacity of Cc-Mt for Pb (II) and ATE were 139.78 mg g-1 and 86.86 mg g-1, respectively, but for montmorillonite just 98.69 mg g-1 and 69.68 mg g-1, for corncob biochar just 117.54 mg g-1 and 47.29 mg g-1. Meanwhile,co-adsorption properties of ATE and Pb(II) on Cc-Mt composite were performed and found that the influence of ATE on the adsorption of Pb(II) was greater than the effect of Pb(II) on that of ATE. Moreover, Multiwfn program based on quantum chemical calculation was used to quantitatively analyze electrostatic potential (ESP) distribution, average local ionization energy (ALIE) distribution and their minimum points on neutral ATE and protonated ATE (PATE) molecules to reveal the microscopic adsorption mechanism of Cc-Mt composite to ATE, the results showed that the amino N and amide oxygen atom were easier to provide lone pair of electrons, generating hydrogen bonds or strong electrostatic interactions with functional groups on the surface of Cc-Mt, meanwhile hydroxyl O atom was also a possible reaction site. For PATE molecules, only the oxygen atom of the amide group was the most likely reactive site.

The synergistic effect and microscopic mechanism of co-adsorption of three emerging contaminants and copper ion on gemini surfactant modified montmorillonite.

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.

Determination of benzo(a)pyrene in fried and baked foods by HPLC combined with vesicular coacervative supramolecular solvent extraction.

A simple, rapid and low-cost determination method of benzo(a)pyrene in fried and baked foods was proposed by high performance liquid chromatography combined with vesicular coacervative supramolecular solvent (SUPRAS) extraction. The vesicular coacervate was composed of 1-octanol and tetrabutylammonium bromide. 200 mg of dried samples with 600 µL SUPRAS could be mixed to extract benzo(a)pyrene. Neither evaporation nor further clean-up steps for the extracts were needed. The overall sample treatment took approximately 30 min, and several samples could be simultaneously treated using conventional lab equipment. Then, benzo(a)pyrene was analyzed via liquid chromatography-fluorescence detection. Parameters affecting the extraction efficiency were investigated and optimized. The results showed good linearity of benzo(a)pyrene with the coefficients of determination (R 2) of more than 0.9999 in the range of 0.1-50.0 µg/kg. The limit of detection of the method was 0.11 µg/kg. Recoveries for spiked samples in the range of 1-10 µg/kg were between 89.86 and 100.01%, with relative standard deviations from 1.20 to 3.20%. Benzo(a)pyrene was present in food samples (including instant noodles, biscuits, rice crust and fried bread stick) at concentrations in the range of 0.08-0.39 µg/kg according to the proposed method. The proposed pretreatment method significantly reduces the analysis time. Furthermore, the solventless approach is in accordance with the green chemistry development trend and has significant application prospects.

Sensitization of TiO2 nanosheets with Cu-biphenylamine framework to enhance photocatalytic degradation performance of toxic organic contaminants: synthesis, mechanism and kinetic studies.

TNS/Cu(X) composite materials were firstly synthesized via simple overnight stirring of TNS in the methanolic solution of Cu complexes. The developed TNS/Cu(X) composites had a well-designed nanostructure, in which the TNS and Cu complexes were closely bounded with each other. The biphenylamine complexes fixed on the TNS surface in form of nanocapsules, which were confirmed by TEM and SEM, thus improving the surface area and subsequently charge separation. Innovatively merged photocatalysts of Cu complexes with TNS were successfully verified for photocatalytic mineralization of colored and colorless organic contaminants under the visible light degradation. As compared to original TNS, TNS/Cu(BA) showed prominent improvement in the catalytic actions. Kinetics i.e. t 1/2 (half-life times period), K app, and R 2 (linear regression co-efficient) were also studied. The amended materials created charge separation, by means of electrons gathering at the higher CB, and holes gathering at the lower level valence band of the Cu complex, therefore improving mineralization efficiency of the electrons and holes. TNS/Cu(BA) degrade 99%-99.6% of methyl orange (MO) and rhodamine B (RhB) dyes at 120 min, and 160 min, respectively, and 68% of phenol and 53% of TCP were destroyed in 180 min. The resilient holes can directly destroy MO, RhB, phenol, and TCP.

Determination of trace uric acid in serum using porous graphitic carbon nitride (g-C3N4) as a fluorescent probe.

Porous graphitic carbon nitride (g-C3N4) was prepared by a one-step acid etching and ultrasonication process. It is found that the strong blue fluorescence of g-C3N4 (with excitation/emission maxima at 320/400 nm) is fairly selectively quenched by uric acid (UA). The morphology and chemical structure of the nanoporous g-C3N4 were characterized by XRD, TEM and FTIR. Quenching studies and Stern-Volmer plots reveal two UA concentration ranges of different quenching efficiency. The first extends from 50 to 500 nM, the other from 0.5 to 10 µM. The limit of detection is 8.4 nM. The two quenching processes are attributed to both dynamic and static quenching. The porous g-C3N4 probes were applied to the determination of UA in (spiked) human serum and human plasma, and the results were as good as those obtained with UA standard solutions. These data illustrate that g-C3N4 can be used to selectively and sensitively quantify trace levels of UA even in a complex environment. Graphical abstract Porous graphite nitride carbon (g-C3N4) is shown to be a viable fluorescent probe for uric acid (UA) via both dynamic and static quenching. The electron transfer of carbon nitride is represented by the arrows; hν is the incident light; PL is the fluorescence emission.

Facile solvothermal synthesis of a high-efficiency CNNs/Ag/AgCl plasmonic photocatalyst.

A CNNs/Ag/AgCl (defined as CNAAC) plasmonic photocatalyst with efficient photocatalytic degradation ability was obtained by depositing Ag/AgCl nanoparticles on g-C3N4 nanosheets (CNNS). Methyl orange (MO) and rhodamine B (RhB) were selected to evaluate the photocatalytic degradation performance of the as-synthesized CNAAC plasmonic photocatalysts. Among all of the prepared CNAAC plasmonic photocatalysts, CNAAC4 showed the most efficient photocatalytic degradation performance under visible light. Recycling experiments were also performed to confirm the superior stability of CNAAC4. The synergistic effect between the surface plasmon resonance effect (SPR) of the Ag nanoparticles and the steady heterojunction of CNNs-Ag/AgCl may mainly contribute to the enhanced photocatalytic activity and high stability of CNAAC.

Correction: Facile solvothermal synthesis of a high-efficiency CNNs/Ag/AgCl plasmonic photocatalyst.

Correction for 'Facile solvothermal synthesis of a high-efficiency CNNs/Ag/AgCl plasmonic photocatalyst' by Youliang Wang et al., Phys. Chem. Chem. Phys., 2016, DOI: .

Prediction of crystal morphology of cyclotrimethylene trinitramine in the solvent medium by computer simulation: a case of cyclohexanone solvent.

The crystal morphology of the energetic material cyclotrimethylene trinitramine (also known as RDX) influenced by the solvent effect was investigated via molecular dynamics simulation. The modified attachment energy (MAE) model was established by incorporating the growth parameter-solvent term. The adsorption interface models were used to study the adsorption interactions between solvent and RDX surfaces. The RDX crystal morphology grown from the cyclohexanone (CYC) solvent as a case investigation was calculated by the MAE model. The calculation results indicated that, due to the effect of CYC solvent, (210) and (111) faces had the greatest morphological importance on the final RDX crystal, while the morphological importance of (020), (002), and (200) faces were reduced. The predicted RDX morphology was in reasonable agreement with the observed experiment result.

A ratiometric fluorescence imprinted sensor based on N-CDs and metal-organic frameworks for visual smart detection of malathion.

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.

The rapid and sensitive detection of trace copper ions by L-cysteine capped ZnS nanoparticle fluorescent probe and the insight into micro-mechanism: Experiments and DFT study.

L-cysteine (L-Cys) capped ZnS fluorescent probe (L-ZnS) were synthesized by binding ZnS nanoparticles in situ with L-Cys, the fluorescence intensity of L-ZnS increased more than 3.5 times than that of ZnS due to the cleavage of S-H bonds and the formation of Zn-S bonds between the thiol group of L-Cys and ZnS. The addition of copper ions (Cu2+) can effectively quench the fluorescence of L-ZnS to realize the rapid detection of trace Cu2+. The L-ZnS showed high sensitivity and selectivity to Cu2+. The LOD (limit of detection) of Cu2+ was as low as 7.28 nM and linearity in the concentration range of 3.5-25.5 µM. Meanwhile, for the first time, electron localization function (ELF), bond order density (BOD), and natural adaptive orbital (NAdO) analysis in the Multiwfn wavefunction program based on density functional theory were carried out to probe the binding sites and binding mode of L-Cys with Cu2+, it indicated that the deprotonated carboxyl oxygen atoms of L-Cys had the lowest electrostatic potential (ESP) and provided lone pair electrons to coordinate with Cu2+ to form non-luminescent ground state complexes, which led to fluorescence quenching of L-ZnS. From the microscopic point of view of atoms, the mechanism of fluorescence enhancement of L-Cys capped ZnS and the mechanism of fluorescence quenching after adding Cu2+ were revealed in depth, the theoretical analysis results were accordance with the experiments.

Construction of ACNF/Polypyrrole/MIL-100-Fe composites with exceptional removal performance for ceftriaxone and indomethacin inspired by "Ecological Infiltration System".

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 (SBET, 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.

Tunable zirconium-based metal organic frameworks synthesis for dibutyl phthalate efficient removal: An investigation of adsorption mechanism on macro and micro scale.

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-F4) 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-F4(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-F4. Furthermore, the synthesized UiO-66-F4 displayed excellent removal efficiency (>96 % after 5 cycles), satisfactory chemical stability and reusability in the regeneration process. Hence, the modulated UiO-66-F4 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.

CdTe QDs-sensitized TiO2 nanocomposite for magnetic-assisted photoelectrochemical immunoassay of SARS-CoV-2 nucleocapsid protein.

A sensitive, reliable, and cost-effective detection for SARS-CoV-2 was urgently needed due to the rapid spread of COVID-19. Here, a "signal-on" magnetic-assisted PEC immunosensor was constructed for the quantitative detection of SARS-CoV-2 nucleocapsid (N) protein based on Z-scheme heterojunction. Fe3O4@SiO2@Au was used to connect the capture antibody to act as a capture probe (Fe3O4@SiO2@Au/Ab1). It can extract target analytes selectively in complex samples and multiple electrode rinsing and assembly steps were avoided effectively. CdTe QDs sensitized TiO2 coated on the surface of SiO2 spheres to form Z-scheme heterojunction (SiO2@TiO2@CdTe QDs), which broadened the optical absorption range and inhibited the quick recombination of photogenerated electron/hole of the composite. With fascinating photoelectric conversion performance, SiO2@TiO2@CdTe QDs were utilized as a signal label, thus further realizing signal amplification. The migration mechanism of photogenerated electrons was further deduced by active material quenching experiment and electron spin resonance (ESR) measurement. The elaborated immunosensor can detect SARS-CoV-2 N protein in the linear range of 0.005-50 ng mL-1 with a low detection limit of 1.8 pg mL-1 (S/N = 3). The immunosensor displays extraordinary sensitivity, strong anti-interference, and high reproducibility in detecting SARS-CoV-2 N protein, which envisages its potential application in the clinical diagnosis of COVID-19.

Sensitive fluorescent detection and micromechanism of Mn-doped CuS probe for oxytetracycline hydrochloride.

The novel CuMnS nanoflower fluorescent probe based on Mn-doped CuS was developed to achieve the fluorescence detection of oxytetracycline hydrochloride (OTC), the fluorescent sensor has good selectivity and stability. The doping of Mn significantly increased the fluorescence intensity of CuS, which was above 10 times that of CuS. When the predominant species of OTC molecule was zwitterionic OTC+/-at the solution pH of about 5.00, the fluorescence quenching efficiency of CuMnS by OTC reached the highest. Through fluorescence lifetime and UV absorption, the sensing mechanism between CuMnS and OTC was found to be static quenching. Moreover, Multiwfn wavefunction analysis program based on density function theory (DFT) calculation was applied to compare the interactions between different OTC species and CuMnS at different pH, to reveal the micromechanism of fluorescence quenching of CuMnS by OTC from the views of atoms. The molecular surface quantitative analysis and basin analysis of different OTC species demonstrated that the N atom and O atoms of tricarbonylamide moiety of zwitterionic OTC+/- can provide lone pair electrons to form a non-fluorescent ground state complex with CuMnS. Meanwhile, the electrostatic attraction of OTC+/- with negatively charged CuMnS was also beneficial to the interaction, resulting in the effective fluorescence quenching of CuMnS. This work offers a convenient method for sensitively detecting OTC and broadens the application of CuMnS in the field of fluorescence detection.

3D-Printed river-type thick carbon electrodes for docking possible practical application-level capacitive deionization.

The low carbon mass loading along with serious imbalance between the carbon mass loading and the electrode performance greatly hinders practical applications of capacitive deionization (CDI). Traditional thick bulk-type (BT) carbon electrodes often suffer from extremely limited active sites, thereby being vital to explore a basic strategy to unlock the performance. Herein, 3D-printed thick carbon electrodes were utilized for CDI desalination for the first time. The experimental outcomes revealed that BT electrodes existed a serious salt adsorption capacity (SAC) drop under variable mass loading of 3-30 mg/cm2. In contrary, 3D-printed river-type (RT) electrodes acquired a superior SAC of 10.67 mg/g and achieved 54.1 % SAC rise compared with that of BT electrodes (500 mg/L; 1.0 V; 30 mg/cm2). Meanwhile, RT electrodes took only 12 min to reach the equilibrium SAC of BT electrodes, being 44 min faster. Further, RT electrodes with diverse mass loading of 30-45 mg/cm2 were investigated, and it still kept 7.13 mg/g SAC under ultrahigh mass loading of 45 mg/cm2. This strategy has been successfully extended and carbons with proper micro-meso pore distribution, high specific capacitances and low resistance may be a better selection. Besides, the impact of electrode channel structure on the desalting performance was investigated, and the influence mechanism was revealed via COMSOL simulation. Overall, this work demonstrates the splendid feasibility of utilizing 3D-printed thick carbon electrodes for possible practical application-level CDI desalination.

Investigation of the adsorption performance and mechanism of 2-mercaptoethane sulfonic acid intercalated modified layered double hydroxide on heavy metal ions.

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, 2­mercaptoethane 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.