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The role of halogen oxides is substantial in the stratosphere, especially for ozone depletion. It is important to make clear the interaction of halogen oxides with other gaseous molecules. This work performed quantum chemical calculations to investigate the intermolecular interactions between XmOn (X = Cl or Br, m, n = 1 or 2) and ammonia. The chlorine and bromine oxides selected in this paper include typical halogen oxides which can influence the atmospheric processes. For each complex, two different types of interactions, halogen and hydrogen bonds were identified. A π-hole interaction was also found in the XO2···NH3 complex. The interaction energy implies that the strength of the halogen bond is far more stronger than the hydrogen bond. A prominent difference exists between the halogen oxides of singlet or doublet state, which can be ascribed to the electron spin density distribution. The nature of the intermolecular interactions was identified by an independent gradient model based on Hirshfeld partition (IGMH) analysis. Symmetry-adapted perturbation theory (SAPT) calculation indicates that electrostatic interaction dominates the halogen-bonded complex, and hydrogen bond is driven by electrostatic interaction and dispersion. [ABSTRACT FROM AUTHOR]

Copyright of Shipin Kexue/ Food Science is the property of Food Science Editorial Department and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

In this analysis, we contemplate newly discovered bond-additive Mostar invariants that seem to provide quantitative measures of peripheral shapes of molecules. Dendrimers are nano-sized, radially symmetric molecules with transparent, homogeneous, and monodisperse structure that has a typically symmetric core, an inner and outer shells. Their three macromolecular architectural characteristics are broadly known as to create rather polydisperse products of various molecular weights. There is a large number of dendrimers, in which each of them has biological characteristics such as chemical stability, polyvalency, electrostatic interactions, self-assembling, low cytotoxicity, and solubility. These significant characteristics make dendrimers a good choice in the medical field, and this review covers their different features. In this paper, the different versions of weighted Mostar invariants for the molecular graphs of three types of dendrimers known as Phthalocyanines, triazine and nanostar dendrimers as their cores are determined by the use of the cut method and the numerical way. [ABSTRACT FROM AUTHOR]

The problems of biochar such as low adsorption capacity and slow adsorption rate limit its application in removing cadmium from water. However, the modification for enhancing the efficiency and expanding the application of biochar is a good way. In this paper, sulfur-modified biochar (SBC) derived from bagasse was prepared by impregnation pyrolysis at 500 °C. Sulfur was successfully loaded on the surface of biochar by SEM–EDS analysis and the specific surface area of SBC could be significantly increased by BET analysis. Batch experiments showed that the cadmium removal efficiency by SBC could reach more than 90% within 10 min, and the maximum adsorption capacity of cadmium was 268.2 mg g−1, which was 22.35 times as high as that of unmodified biochar. Ion exchange with Na+, surface precipitation (CdCO3 and CdS), complexation with C-SH, S–O, and COOH, and electrostatic interaction were the main mechanisms by XRD, FT-IR, and XPS analysis. [ABSTRACT FROM AUTHOR]

When polymer chains are grafted to solid surfaces at sufficiently high density, they form brushes that can modify the surface properties. In particular, polymer brushes are increasingly being used to reduce friction in water-lubricated systems close to the very low levels found in natural systems, such as synovial joints. New types of polymer brush are continually being developed to improve with lower friction and adhesion, as well as higher load-bearing capacities. To complement experimental studies, molecular simulations are increasingly being used to help to understand how polymer brushes reduce friction. In this paper, we review how molecular simulations of polymer brush friction have progressed from very simple coarse-grained models toward more detailed models that can capture the effects of brush topology and chemistry as well as electrostatic interactions for polyelectrolyte brushes. We pay particular attention to studies that have attempted to match experimental friction data of polymer brush bilayers to results obtained using molecular simulations. We also critically look at the remaining challenges and key limitations to overcome and propose future modifications that could potentially improve agreement with experimental studies, thus enabling molecular simulations to be used predictively to modify the brush structure for optimal friction reduction. [ABSTRACT FROM AUTHOR]

Limited by the electrostatic interaction, the oxidation reaction of cations at the anode and the reduction reaction of anions at the cathode in the electrocatalytic system nearly cannot be achieved. This study proposes a novel strategy to overcome electrostatic interaction via strong complexation, realizing the electrocatalytic reduction of cyanide (CN−) at the cathode and then converting the generated reduction products into nitrogen (N2) at the anode. Theoretical calculations and experimental results confirm that the polarization of the transition metal oxide cathodes under the electric field causes the strong chemisorption between CN− and cathode, inducing the preferential enrichment of CN− to the cathode. CN− is hydrogenated by atomic hydrogen at the cathode to methylamine/ammonia, which are further oxidized into N2 by free chlorine derived from the anode. This paper provides a new idea for realizing the unconventional and unrealizable reactions in the electrocatalytic system. [ABSTRACT FROM AUTHOR]

Limited by the electrostatic interaction, the oxidation reaction of cations at the anode and the reduction reaction of anions at the cathode in the electrocatalytic system nearly cannot be achieved. This study proposes a novel strategy to overcome electrostatic interaction via strong complexation, realizing the electrocatalytic reduction of cyanide (CN−) at the cathode and then converting the generated reduction products into nitrogen (N2) at the anode. Theoretical calculations and experimental results confirm that the polarization of the transition metal oxide cathodes under the electric field causes the strong chemisorption between CN− and cathode, inducing the preferential enrichment of CN− to the cathode. CN− is hydrogenated by atomic hydrogen at the cathode to methylamine/ammonia, which are further oxidized into N2 by free chlorine derived from the anode. This paper provides a new idea for realizing the unconventional and unrealizable reactions in the electrocatalytic system. [ABSTRACT FROM AUTHOR]

The first part of this article attempts to highlight in chronological order some prominent papers that have direct connexion with the Born‐Oppenheimer approximation. This timeline successively points to the role of level crossing, the notions of gauge field and geometrical or Berry phase, early experiments that were accounted for with that concept, and its major role in understanding anomalous transport in solids. The second part analyzes the time evolution of states under the adiabatic approximation when the states are spin degenerate. The geometrical phase thus found entails an electron spin evolution. Then, we examine the case of moleclar dynamics. Starting from the Born‐Oppenheimer approximation, we obtain a spin evolution by replacing the classical nuclear positions by their quantum mechanical counterparts in the terms that describe electrostatic interactions between nuclei and electrons. [ABSTRACT FROM AUTHOR]

In this paper, titanium (IV) phosphate (TiP), polypyrrole (PPy), and titanium (IV) phosphate‐polypyrrole (TiP/PPy) nanocomposites were synthesized for adsorption of methyl orange (MO) dye from water. X‐ray diffraction data showed the formation of pure samples with crystallite size 14.1 and 14.2 nm of TiP and TiP/PPy nanocomposite respectively. The specific surface area of TiP (77.127 m2 g−1) was higher than PPy (17.004 m2 g−1) and TiP/PPy nanocomposite (25.247 m2 g−1). The equilibrium adsorption capacity (qe) was found to be 9.801 and 30.69 mg g−1 for PPy and TiP/PPy nanocomposite respectively. The Langmuir model was successfully fitted, and the TiP/PPy nanocomposite (69.4 mg g−1) had a greater maximum adsorption capacity (qm) than PPy (51.9 mg g−1). The MO adsorption removal efficiency was dependent on the pH of the solution and was found to be 86.7% and 30.7% for TiP/PPy nanocomposite and PPy respectively at pH 4. Thermodynamics studied confirmed the spontaneous and exothermic nature of the adsorption process. The presence of common ions decreased MO adsorption capacity and the maximum decrease was found for sodium carbonate. Electrostatic interaction, π–π stacking, and hydrogen bonding were responsible for adsorption of MO dye on the TiP/PPy nanocomposite and PPy. [ABSTRACT FROM AUTHOR]

Leukocyte immunoglobulin-like receptor B1 (LILRB1) is widely expressed on various immune cells and the engagement of LILRB1 to HLA class I and pathogen-derived proteins can modulate the immune response. In the current study, 108 LILRB1 alleles were identified by screening the LILRB1 locus from the 1000 Genomes Phase 3 database. Forty-six alleles that occurred in three or more individuals encode 28 LILRB1 allotypes, and the inferred LILRB1 allotypes were then grouped into 9 LILRB1 D1-D2 variants for further analysis. We found that variants 1, 2, and 3 represent the three most frequent LILRB1 D1-D2 variants and the nine variants show frequency differences in populations. The binding assay demonstrated that variant 1 bound to HLA class I with the highest avidity, and all tested LILRB1 D1-D2 variants bound to HLA-C with lower avidity than to HLA-A and -B. Locus-specific polymorphisms at positions 183, 189, and 268 in HLA class I and dimorphisms in HLA-A (positions 207 and 253) and in HLA-B (position 194) affect their binding to LILRB1. Notably, the electrostatic interaction plays a critical role in the binding of LILRB1 to HLA class I as revealed by electrostatic analysis and by comparison of different binding avidities caused by polymorphisms at positions 72 and 103 of LILRB1. In this paper, we present a comprehensive study of the population genetics and binding abilities of LILRB1. The data will help us better understand the LILRB1-related diversity of the immune system and lay a foundation for functional studies. [ABSTRACT FROM AUTHOR]

Polyaniline is one of the most common electrode materials for supercapacitors. The morphology of polyaniline directly affects the properties of polyaniline. In this paper, a new method for preparing hollow polyaniline nanospheres is described. Polyaniline-S with solid and hollow structures are successfully synthesized by the hydrothermal method, through varying the amounts of the catalyst and oxidant. The prepared hollow nanospheres have uniform particle size, a smooth surface, and uniform wall thickness. The hollow structure provides rapid permeability to the material, facilitating the transfer and transport of charges and ions in the electrolyte, and it can also act as an ion storage tank to increase the accumulation of ions inside. The specific capacitance of polyaniline-S is high at 235 F g-1 at 0.5 A g-1. To reduce the aggregation of polyaniline-S and improve the electrochemical activity, polyaniline-S, and graphene oxide are composited using the interfacial electrostatic interaction. The content of graphene oxide has a significant influence on the electrochemical performance of the composites. The specific capacitance of the polyaniline-S/ graphene oxide composite with a 10% loading amount of graphene oxide reaches 535 F g-1 at 0.5 A g-1, increase of nearly 128% compared to representing a significant polyaniline-S. The specific capacitance retention rate is 93.6% after 10,000 cycles. [ABSTRACT FROM AUTHOR]

This paper endeavours towards the scientific study of infusion of silver nanoparticles (Ag NPs) into biodegradable polymer scaffold for bone tissue engineering. Highly biocompatible Ag NPs have been synthesized using chitosan as stabilizing and reducing agent. The synthesized Ag NPs have been uniformly suspended in polyvinyl alcohol (PVA) and sodium alginate (SA) solution and nanofibrous mat like scaffolds have been fabricated using electrospinning process. The proposed process of infusing Ag NPs in PVA/SA medium resulted in nanofibers of smaller diameter and reduced pore size resulted in high surface area which is due to electrostatic charge interaction of Ag NPs during electrospinning. Thus, the improved surface area has facilitated better growth of extracellular matrix (ECM) compared to traditional coating method. The effect of coating nanoparticles on prepared polymeric scaffolds proves less than infusion of nanoparticles prior to electrospinning. [ABSTRACT FROM AUTHOR]

Several semisynthetic, low-cardiotoxicity doxorubicin (DOXO) conjugated have been extensively described, considering the risk of cytotoxicity loss against resistant tumor cells, which mainly present drug efflux capacity. Doxorubicin 14-[4-(4-phenyl-5-thioxo-5H-[1,2]dithiol-3-yl)]-benzoate (H2S-DOXO) was synthetized and tested for its ability to overcome drug resistance with good intracellular accumulation. In this paper, we present a formulation study aimed to develop naked and decorated H2S-DOXO-loaded lipid nanoparticles (NPs). NPs prepared by the "cold dilution of microemulsion" method were decorated with hyaluronic acid (HA) to obtain active targeting and characterized for their physicochemical properties, drug entrapment efficiency, long-term stability, and in vitro drug release. Best formulations were tested in vitro on human-sensitive (MCF7) and human/mouse DOXO-resistant (MDA-MDB -231 and JC) breast cancer cells, on human (U-2OS) osteosarcoma cells and DOXO-resistant human/mouse osteosarcoma cells (U-2OS/DX580/K7M2). HA-decoration by HA-cetyltrimethyl ammonium bromide electrostatic interaction on NPs surface was confirmed by Zeta potential and elemental analysis at TEM. NPs had mean diameters lower than 300 nm, 70% H2S-DOXO entrapment efficiency, and were stable for almost 28 days. HA-decorated NPs accumulated H2S-DOXO in Pgp-expressing cells reducing cell viability. HA-decorated NPs result in the best formulation to increase the inter-cellular H2S-DOXO delivery and kill resistant cells, and therefore, as a future perspective, they will be taken into account for further in vivo experiments on tumor animal model. [ABSTRACT FROM AUTHOR]

We consider a system of charged particles moving on the real line driven by electrostatic interactions. Since we consider charges of both signs, collisions might occur in finite time. Upon collision, some of the colliding particles are effectively removed from the system (annihilation). The two applications we have in mind are vortices and dislocations in metals. In this paper we achieve two goals. First, we develop a rigorous solution concept for the interacting particle system with annihilation. The main innovation here is to provide a careful management of the annihilation of groups of more than two particles, and we show that the definition is consistent by proving existence, uniqueness, and continuous dependence on initial data. The proof relies on a detailed analysis of ODE trajectories close to collision, and a reparametrization of vectors in terms of the moments of their elements. Second, we pass to the many-particle limit (discrete-to-continuum), and recover the expected limiting equation for the particle density. Due to the singular interactions and the annihilation rule, standard proof techniques of discrete-to-continuum limits do not apply. In particular, the framework of measures seems unfit. Instead, we use the one-dimensional feature that both the particle system and the limiting PDE can be characterized in terms of Hamilton–Jacobi equations. While our proof follows a standard limit procedure for such equations, the novelty with respect to existing results lies in allowing for stronger singularities in the particle system by exploiting the freedom of choice in the definition of viscosity solutions. [ABSTRACT FROM AUTHOR]

In this paper, we study the electrostatics of pH-responsive polyelectrolyte-grafted spherical particles by using a strong stretching theory that takes into account the excluded volume interaction and the density of chargeable sites on the polyelectrolyte molecules. Based on free energy formalism, we obtain self-consistent field equations for determining the structure and electrostatics of spherical polyelectrolyte brushes. First, we find that the smaller the radius of the inner core, the longer the height of the polyelectrolyte brush. Then, we also prove that an increase in the excluded volume interaction yields a swelling of the polyelectrolyte brush height. In addition, we demonstrate how the effect of pH, bulk ionic concentration, and lateral separation between adjacent polyelectrolyte chains on the electrostatic properties of a spherical polyelectrolyte brush is affected by the radius of the inner core, the excluded volume interaction, and the chargeable site density. [ABSTRACT FROM AUTHOR]

Scattering of excitons by free carriers is a phenomenon, which is especially important when considering moderately to heavily doped semiconductors in low-temperature experiments, where the interaction of excitons with acoustic and optical phonons is reduced. In this paper, we consider the scattering of excitons by free carriers in monolayer hexagonal boron nitride encapsulated by a dielectric medium. We describe the excitonic states by variational wave functions, modeling the electrostatic interaction via the Rytova–Keldysh potential. Making the distinction between elastic and inelastic scattering, the relevance of each transition between excitonic states is also considered. Finally, we discuss the contribution of free carrier scattering to the excitonic linewidth, analyzing both its temperature and carrier density dependence. [ABSTRACT FROM AUTHOR]

Copyright of Chinese Journal of Applied Chemistry is the property of Chinese Journal of Applied Chemistry and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Several lines of evidence suggest that exosomal miRNAs are potential biomarkers for cancer monitoring. An urgent need remains for the in situ detection of exosomal miRNAs at low concentrations without destroying the exosome structure. In the present study, a novel sensitive exosomal miR-1246 in situ detection strategy has been developed by integrating the CRISPR/Cas13a system with the formation of hybrids between exosomes and cationic liposomes. The liposomes were loaded with CRISPR/Cas13a, CRISPR RNA (crRNA), and RNA reporter probes. In the presence of exosomes, the liposome–exosome hybrids were formed through electrostatic interactions, and CRISPR/Cas13a was activated to cleave the reporter probes by exosomal miR-1246. The acquired fluorescence signal showed a linear response to the logarithm of MCF-7 exosome concentrations, indicating a quantitative response to exosomal miR-1246. The regression equation is y = 5021 log C − 9976 (R2 = 0.9985) with a limit of detection of 3 × 102 particles per mL. This strategy could not only be used to detect serum exosomal miR-1246 in breast cancer patients but also to distinguish early form advanced disease. This strategy can be exploited in future exosomal miRNA analyses. [ABSTRACT FROM AUTHOR]

In recent years, two-dimensional materials with larger specific surface area and more active sites have been widely designed as hydrogen storage materials. In this paper, we investigate and clarify the hydrogen storage performance of Mg-decorated g-C 6 N 7 (Mg@g-C 6 N 7) monolayer using first-principles calculations. By calculating the binding energy, we find that the most stable configuration for the Mg atom is at the holey site bonded with two N atoms (denoted as N1) in monolayer g-C 6 N 7. A modification effect of the Mg atom enhances the activity of g-C 6 N 7 monolayer. The ideal theory storage gravimetric density of the Mg@g-C 6 N 7 monolayer is up to 10 wt% with the average adsorption energy of −0.178 eV/H 2. Furthermore, the physical mechanism of H 2 molecules adsorbed on monolayer Mg@g-C 6 N 7 is theoretically explored. We find that orbital interactions and electrostatic interactions exist between Mg2+ cation and the 1st to 4th H 2 molecules, while only strong electrostatic interactions make the 5th to 10th H 2 molecules bind onto the Mg2+ cation. The effects of temperature and pressure on the hydrogen storage performance are also investigated, and the results show that the hydrogen adsorbed structures of Mg@g-C 6 N 7 are stable at room temperature under mild pressure. [Display omitted] • Metal Mg was applied to decorate monolayer g-C 6 N 7. • The activity of g-C 6 N 7 monolayer is enhanced due to modification effect of Mg atom. • Mg-decorated g-C 6 N 7 monolayer exhibits a high hydrogen storage capacity of up to 10 wt%. [ABSTRACT FROM AUTHOR]

Density Functional Theory (DFT) calculations were employed to systematically study the accuracy of various exchange-correlation functionals in reproducing experimental 31P NMR chemical shifts, δExp(31P) for Keggin, [PW12O40]3− and corresponding lacunary clusters: [PW11O39]7−, [A-PW9O34]9−, and [B-PW9O34]9−. Initially, computed chemical shifts, δCalc(31P) were obtained with without neutralising their charge in which associated error, δError(31P), decreased as a function of Hartree–Fock (HF) exchange, attributed to constriction of the P–O tetrahedron. By comparison, δCalc(31P) performed with explicitly located counterions to render the system charge neutral, reduced discrepancies, δError(31P) by 1–2 ppm. However, uncertainties in δCalc(31P) remain, particularly for [B-PW9O34]9− anions attributed to direct electrostatic interactions between the counterions and the central tetrahedron. Optimal results were achieved using the PBE/TZP//PBE0/TZP method, achieving a mean absolute error (MAE) and a mean squared error (MSE) of 4.03 ppm. Our results emphasize that understanding the nature of the electrolyte and solvent environment is essential to obtaining reasonable agreement between theoretical and experimental results. [ABSTRACT FROM AUTHOR]

The main objective of this study is to investigate the potential of cinnoline oxides and their nitro derivatives as explosive materials. Thus, the study includes the synthesis, crystal structure prediction, single-crystal X-ray structure determination, crystal packing analysis and calculation of the detonation properties of [1,2,5]oxadiazolo[3,4-c]cinnoline 5-oxide, 1,5-dioxides and their nitro derivatives. It was found that the exocyclic oxygen atom of the 1,2,5-oxadiazole ring affects the nitration reaction of the benzene ring of cinnoline oxides: its absence requires more hard nitration conditions, but at the same time makes it possible to obtain a dinitro cinnoline derivative. 7,9-Dinitro-[1,2,5]oxadiazolo[3,4-c]cinnoline 5-oxide was obtained for the first time. Previously unknown experimental crystal structures were established for six compounds. For all of the compounds studied, crystal structure prediction was used to obtain information about crystal packing, even in the absence of experimental data. It was shown that crystal structure prediction based on the grid algorithm for structure generation and a force field approach with a charge-shifted model of electrostatic interactions for energy minimization and ranking yielded reliable results for this class of compounds. Crystal packing analysis was used to reveal supramolecular synthons, and to find differences and similarities in crystal structures. For example, the crystals of cinnoline 1,5-dioxides, molecules with an exocyclic oxygen atom of the 1,2,5-oxadiazole ring, are isostructural or nearly isostructural to the corresponding cinnoline 5-oxides, but their density and oxygen balance are higher. The calculated detonation parameters indicated the moderate performance of the [1,2,5]oxadiazolo[3,4-c]cinnoline oxides as explosives. [ABSTRACT FROM AUTHOR]

Pillared ferrous nitroprussides form an interesting series of coordination polymers where the spin crossover (SCO) behavior has been observed for several pillar organic molecules. This contribution reports such a reversible spin transition for the titled composition. The high-to-low spin transition (HS → LS) involves an electron density redistribution in the iron atom and its coordination environment, which is probed by magnetic (SQUID) measurements, IR, Raman, Mössbauer spectra, and DSC curves. The Mössbauer spectra recorded at 300 and 5 K disclose why in pillared ferrous nitroprussides, the SCO is possible despite the repulsive NO–NC electrostatic interaction in the interlayer region and the low electron density found at the CN5σ orbital of the equatorial ligands. On the sample cooling and related unit cell contraction, the NO–NC repulsive interaction enhances, and electron density is returned from the NO group and axial CN to the iron atom in the nitroprusside ion. This effect is particularly reinforced during the HS → LS transition. The increase of the electron density at the iron atom results in a stronger π-back donation interaction with the equatorial CNs to increase the charge accumulated at their CN5σ orbitals. This makes possible the formation of a stronger Fe–NC coordination bond, increasing the 10Dq value, and contributing to stabilizing the LS state of the iron atom. Such concerted electron density redistribution mechanisms, supported by IR and Mössbauer spectra, make possible the SCO in pillared ferrous nitroprussides. No previous study has been reported in that sense. [ABSTRACT FROM AUTHOR]

In this paper, we propose a novel type of Gate All Around Nanosheet Field Effect Transistor (GAA NS FET) that incorporates source heterojunctions and strained channels and substrate. We compare its electrical characteristics with those of the Heterojunction Gate All Around Nanosheet Field Effect Transistor (Heterojunction GAA NS FET) and the Conventional Gate All Around Nanosheet Field Effect Transistor (Conventional GAA NS FET). We investigate the impact of electrostatic control on both DC and analog parameters such as gate capacitance (Cgg), transconductance gm, and cut-off frequency (fT) for all three device types. In our Proposed GAA NS FET, we employ Germanium for the source and substrate regions, Silicon/Germanium/Silicon (Si/Ge/Si) for the channel, and Silicon for the drain region. The introduction of strain into the nanosheet and the use of a heterojunction structure significantly enhance device performance. Before utilizing a model to analyze a semiconductor device, it is crucial to accurately determine and elaborate on the model parameters. In this case, we solve the Density Gradient (DG) equation self-consistently to obtain the electrostatic potential for a given electron Fermi-level distribution, use the Shockley-Read-Hall (SRH) equation to estimate carrier generation, account for bandgap narrowing in transport behavior, and consider auger recombination. Our general results indicate a notable improvement in drain current, transconductance, and unity-gain frequency by approximately 42%, 53%, and 31%, respectively. This enhancement results in superior RF performance for the Proposed GAA NS FET compared to both the heterojunction GAA NS FET and the conventional GAA NS FET. [ABSTRACT FROM AUTHOR]

When mixtures of cellulose nanofibers and pigments are dried, plastic-like structures are generated that have the potential to replace single-use plastics in many applications. However, the water is often difficult to remove by mechanical methods. Here, the influence of the zeta potential of the pigment on the dewatering behavior of cellulose nanofibers-precipitated calcium carbonate suspensions, as well as on the mechanical properties of the films, was determined. The addition of cationic precipitated calcium carbonate increased the water drainage rate by 1.4–2.7 times, compared to anionic precipitated calcium carbonate. For example, a 50/50 wt% cellulose nanofibers/cationic precipitated calcium carbonate mixture was able to achieve higher solids in the filter cake in half the time that is required for a 50/50 wt% cellulose nanofibers /anionic precipitated calcium carbonate suspension. Turbidity measurements confirm the adsorption of cellulose nanofibers onto the cationic precipitated calcium carbonate. The increase in the water drainage rate of the cellulose nanofibers /cationic precipitated calcium carbonate suspensions is likely caused by this adsorption that leads to free water in the suspension. This electrostatic attraction between the cationic precipitated calcium carbonate and anionic cellulose nanofibers also hinders the hydrogen bonding of the system during drying resulting in Young's moduli that are 12–17% lower for the cellulose nanofibers/cationic precipitated calcium carbonate films compared to the cellulose nanofibers/anionic precipitated calcium carbonate films. [ABSTRACT FROM AUTHOR]

Zinc oxide (ZnO) and ZnO-silver (ZnO-Ag) nanoparticles (NPs) are widely used in different fields, such as biomedicine and food packaging, due to their recognized antibacterial activity and safety for human health. In this paper, ZnO and ZnO-Ag NPs were incorporated into poly(butylene adipate-co-terephthalate) (PBAT), in two contents (0.5 and 1 wt%), to prepare antibacterial films. The NPs were characterized by TEM and FT-Raman, and the films were analyzed by FT-Raman and FTIR, mechanical properties, SEM–EDS, TGA, DSC, XRD, and antibacterial properties against Escherichia coli. The results indicate that both NPs were physically retained in the polymer structure, with a strong electrostatic interaction between the mixture components, reflecting excellent mechanical behavior. The films showed good thermal stability, without significant changes, and the nanocomposites enhanced PBAT crystallinity from 18 to 23% and 27% for PBAT-ZnO and PBAT-ZnO-Ag films, respectively. The mechanical, thermal, and crystallinity results indicated the excellent potential of NPs in biodegradable films to improve properties and expand applicability. The antimicrobial activity is higher for PBAT-ZnO-Ag films than the pristine PBAT due to the synergic effect between the NPs and the oxidation–reduction potential of each nanoparticle, where the ZnO protect and stabilized the Ag-NPs, acting as an Ag-carrier, enhancing its antimicrobial effects after the film's preparation and allowing its applicability in biomedical products or food packaging. [ABSTRACT FROM AUTHOR]

Stabilization of nano-oxide suspensions is a very important process. Nowadays, synthetic polymers are used to increase stability of the colloidal systems. However, this solution is not ecological and incompatible with the principles of green chemistry. Instead of synthetic polymers, their natural counterparts can be used. Herein, we present the use of natural bioactive polysaccharide—fucoidan as a stabilizer of nano-zinc(II) and nano-titanium(IV) oxide suspensions. These two oxides are commercially available and are widely used in the cosmetic and pharmaceutical industries. The turbidimetric studies (Turbiscan Lab) showed that the addition of fucoidan leads to the increase of stability and that the effect depends on the polymer concentration. To fully describe the systems' stability, the adsorption (UV–Vis and FT-IR/PAS) and the electrokinetic properties (zeta potential and surface charge density) were studied. The obtained results indicate that fucoidan adsorbs by the electrostatic and non-electrostatic interactions on the used oxides forming the tight adsorption layer. The following paper thoroughly explains the stabilization mechanism of fucoidan toward the nano-oxide suspensions. Moreover, the presented results could be useful in the preparation of new cosmetic and pharmaceutical products containing nano-oxides. [ABSTRACT FROM AUTHOR]

Curcumin, a natural dietary polyphenol extracted from the roots of the plant Curcumin longa, possesses diverse therapeutic effects. The poor water solubility and instability of curcumin can be improved by encapsulation in surfactant micelles. In this paper, the interaction between curcumin and dodecyltrimethylammonium bromide (DTAB) in aqueous solution was studied by molecular dynamics simulation. Three systems were established by changing the number of added DTAB molecules to explore the interaction mode between curcumin and DTAB in different aggregation states. Distance distribution, number density distribution, electrostatic potential distribution and decomposition of energy were used to clarify binding structures and interaction mechanism. Before forming micelles, changes in the concentration of DTAB resulted in the formation of two different aggregation states, namely monomer and pre-micelle state. DTAB of two different aggregation states interacted with curcumin through electrostatic and hydrophobic interactions, respectively. When the surfactant concentration was above the critical micelle concentration (cmc), curcumin was solubilized into the micelle and located at the palisade layer as expected. The dynamic simulation results can provide a theoretical basis for experimental research and explain the interaction mode between them at the microscopic level. This will provide guidance for the use of surfactants in pharmaceutical formulations. [ABSTRACT FROM AUTHOR]

Purpose: This review discusses the concept of edible nanocoatings (ENCs), the biomaterials used in the coating matrices, techniques of coating development, applications, challenges and safety regulations associated with nanotechnology in food products. These ENCs are capable of imparting increased shelf life, improved appearance, better physiological qualities and bioactive potentials such as antimicrobial and antioxidant properties. ENCs can be developed using the layer-by-layer method which forms multiple alternative layers adhered together primarily by electrostatic interactions. Design/methodology/approach: Various keywords such as edible coatings (ECs), safety aspects and nanocoatings were used to search the literature from Google Scholar, Research Gate, ScienceDirect, Springer Link, Taylor and Francis and PubMed. After searching enough literature, 113 articles and research papers were examined, which provides the updated overview of different aspects of edible nano-coatings. Findings: Consumers today are very much aware of the food quality and its safety. They demand food products with longer shelf life, which are minimally processed with natural or no preservatives. ECs based on biopolymers is an alternative technique, which is biodegradable and can be consumed as such without posing any safety risks. The emergence of nanotechnology in food processing has provided new insights to develop ECs at the nanoscale with improved mechanical and barrier properties Originality/value: ECs are beneficial to consumers and to the environment. ECs have generated significant attention over years as an alternative to fossil-based plastics, considering their renewable and biodegradable features [ABSTRACT FROM AUTHOR]

In this paper, we developed a microbial route to fabricate wood-inspired biomimetic composites comparable to natural wood. Focusing on the chemical composition of woody biomass, we performed in situ bioprocessing of bacterial cellulose (BC) imbibed in modified cationic lignin (Catlig), which exhibited significant bioactivity in improving the microbial growth dynamics. The structural and morphological characteristics were enhanced by the formation of hydrophobic and electrostatic interactions between BC and Catlig during biosynthesis. Microbially derived BC/Catlig composites exhibited enhanced thermal stability and crystallinity, with oriented cellulose fibers. The tensile properties, toughness, and specific strength of BC/Catlig composites were comparable to those of a heavy wood species (Zelkova serrata) under hydrated conditions and synthetic soft materials. [ABSTRACT FROM AUTHOR]

Vitamins D are a group of fat-soluble secosteroids which play a regulatory role in the functioning of most cells. Rational design of new vitamin D analogs, of increased therapeutic potency and lowered calcemic side effects, requires high-resolution initial structures and a deep understanding of interactions with the molecular targets. In this paper, using quantum crystallography, we present the first determination of the experimental quantitative charge density of an advanced intermediate of vitamin D analogues as well as a reconstruction of the theoretical electron density of final vitamin D analogues. Application of these methods allows for topological and electrostatic interaction energy analysis. We showed that the A-ring chair conformation has a significant influence on the topological properties of vitamin D compounds. Moreover, the interactions between the CD-ring and side-chain additionally stabilize the crystal structure. These results are supported by our theoretical calculations and previous biological studies. [ABSTRACT FROM AUTHOR]

This paper reports on the removal of linear alkylbenzene sulfonate (LAS) by conventional and cetyltrimethylammonium bromide (CTAB)-aided coagulation-filtration processes. The addition of CTAB led to the formation of CTAB-LAS aggregates, whose surface charge was negative at a CTAB-LAS molar ratio < 1 and positive at a molar ratio > 1. The efficacy of the coagulation-filtration process strongly depended on the electrostatic interactions between hydroxide floc and both free LAS and CTAB-LAS aggregate. Since free LAS is anionic, its adsorption onto the hydroxide floc was enhanced when the floc was positively charged. Ferric hydroxide floc (pH < 6.0) and aluminum hydroxide floc (pH < 7.4) showed positive surface charges and were thereby effective in removing free LAS. The optimal coagulation pH for removing the CTAB-LAS aggregate depended on the CTAB/LAS molar ratio. A higher coagulation pH was effective in removing LAS under the CTAB/LAS molar ratio > 1. However, in this case, excessive free CTAB remained after coagulation-filtration. Therefore, the lower coagulation pH with a CTAB/LAS molar ratio < 1, with the hydroxide floc and CTAB-LAS aggregate being positively and negatively charged, respectively, was recommended for LAS removal. In chemical industry wastewater, the optimal CTAB dose was higher than that in synthetic wastewater due to coexistent chemicals scavenging CTAB. Consequently, coagulation-filtration using a ferric chloride coagulant under the CTAB/LAS molar ratio of 0.7–2.0 and pH 4.5 was recommended for LAS removal from chemical industry wastewater, where the observed LAS removal efficiency reached 91 ± 3% without any deterioration of COD removal. [ABSTRACT FROM AUTHOR]

This paper investigates the effect of heat treatment on porous glass microspheres produced via a novel flame spheroidization process, followed by exploring their suitability for dye removal from water. The effect of simple use of smaller porogen (≤5 µm) followed by heat treatment on the overall changes in textural and porosity profiles was quantified. Heat treatment was applied at different temperatures between 510°C and 540°C and cross‐sectional SEM and nitrogen adsorption–desorption confirmed pore sizes had narrowed significantly from microporous (55 ± 8 µm) to mesoporous to macroporous range (≥2 nm) yet retained their interconnectivity. This decrease in pore morphologies led to an increased specific surface area and pore volume (by 51%). In addition, dye separation studies were explored using anionic Acid Red 88 (AR88), utilizing batch and column adsorption experimental processes. This study showed that the heat‐treated microspheres achieved higher dye adsorption rates (i.e., 125 mg/g in batch adsorption studies, while column adsorption studies revealed 153 mg/g and 76 mg/g for flow rates 2.2 ml/min and 0.5 ml/min, respectively) in comparison with the nonheat‐treated microspheres. Furthermore, the dye separation profiles were achieved via electrostatic interaction, hydrogen bonding, and Lewis acid–base interaction, without any internal or external functionalization of the microspheres required. [ABSTRACT FROM AUTHOR]

The paper presents the results of a study of the interaction of heavy metal cations Fe3+, Cr3+, Cu2+, Pb2+, Zn2+, Ni2+, Ag+ with carbon dots synthesized by the hydrothermal method in water. It was found that all the studied cations quench the fluorescence of nanoparticles to one degree or another. The series of cations were determined according to the degree of their influence on the fluorescence of carbon dots. The mechanisms of quenching the fluorescence of carbon dots upon interaction with cations have been investigated. It is shown that the quenching of the luminescence of nanoparticles in the presence of the investigated cations of heavy metals has a complex character. The observed changes in the intensity of fluorescence of carbon dots are the result of a superposition of several factors—electrostatic interactions of metal cations with surface fluorophores of carbon dots, aggregation of nanoparticles, and the effect of an inner filter for iron ions. [ABSTRACT FROM AUTHOR]

Graphyne (GY) is an allotrope composed of sp and sp2 hybridized carbon atoms. In this paper, the adsorption performance of Ti‐modified GY (Ti‐GY) system on the adsorption of CH4 molecules is studied based on first principles. The study found that the most stable adsorption site for Ti atoms is the six‐membered carbon ring pore site. There is a strong ionic interaction between the two, and the Ti‐GY system structure remains stable during the adsorption of CH4 molecules. A single Ti‐modified GY can adsorb 7 CH4 molecules on one side, and the adsorption structure is stratified, with average adsorption energy of −0.298 eV, and an adsorption capacity of 0.369 g g−1; two Ti‐modified GY adsorbs 14 CH4 molecules on double‐sided, the average adsorption energy is about −0.300 eV, and the adsorption capacity reaches 0.484 g g−1. The first layer of CH4 molecules is adsorbed, which is mainly affected by the Ti atoms. There is a strong Coulomb interaction between it and Ti. With the increase of CH4 molecules, the adsorption energy decreases; While the second layer of CH4 molecules is due to the distance Ti atoms are far away, At this time, the interaction between the CH4 molecules and the substrate is mainly the electrostatic interaction between the positively charged CH4 molecules and the negatively charged GY and the van der Waals interaction between the CH4 molecules. The adsorption performance of CH4 molecules is closely related to the pore size of the two‐dimensional adsorbent. When the pore size is small, the interaction between molecules is enhanced and the average adsorption energy is larger. On the contrary, the larger the pore size, the higher the adsorption capacity. [ABSTRACT FROM AUTHOR]

The exploitation of available self-assembled systems for the effective uptake and release of hydrophobic antitumor or antiviral drugs in cells remains a great challenge. Oligopeptides are highly promising candidates among the multitudinous self-assembled biomaterial systems, owing to their unique properties of sequence adjustability, self-assembly, good biocompatibility, etc. Here, an amphiphilic peptide (Pep1) was designed and synthesized, and can self-assemble into nanoblocks with a size of 100–150 nm and a height of 34 nm upon crosslinking with PO43−. The assembly mechanism of the nanoblocks was elucidated, and the assembly was found to be driven by synergistic interactions, including the hydrophobic effect, electrostatic interactions, directional H-bonds and polar zippers derived from hydrophilic residues. Moreover, the Pep1/PO43− nanoblocks can not only encase drug molecules with a favourable loading rate and rapid release in the presence of trypsin, but also show good biocompatibility. This work may promote the development of self-assembled systems based on peptides for prominent future biomedical applications. [ABSTRACT FROM AUTHOR]

Covalent organic frameworks (COFs) have emerged as significant candidates for visible-light photocatalysis due to their ability to regulate performance which is achieved through the careful selection of building modules, framework conjugation, and post-modification. This report focused on the efficient transformation of an imine-linked I-COF into a π-conjugated quinoline-based Q-COF, which enhanced both the chemical stability and conjugation of the network. By methylating the pyridyl groups in the Q-COF, an N+-COF was obtained. Subsequently, the Ru(N^N)3-photosensitizer ([Ru(dcbpy)3]4−) was incorporated into the channels of the cationic N+-COF through electrostatic interactions, resulting in the formation of [Ru(dcbpy)3]4−⊂N+-COF. This composite exhibited exceptional photocatalytic activity, demonstrating high yields and selectivity in the oxidation of sulfides or amines to their respective products. [ABSTRACT FROM AUTHOR]

A compound containing a microporous melamine-terephthaldehyde framework is protonated by grinding with acetic acid, resulting in a mesoporous protonated melamine-terephthaldehyde network. The Keggin polyanion [PMo12O40]3− is then immobilized into this protonated melamine-terephthaldehyde network through a solid-state reaction. The polyanion interacts with the protonated microporous organic network through electrostatic interaction. Three different Keggin-melamine-terephthaldehyde materials were synthesized by varying the Keggin anion loading of 10 wt%, 15 wt% and 20 wt%. The Keggin-melamine-terephthaldehyde materials exhibit photochromism on irradiation with sunlight. The photochromism of the POM-organic hybrid material is due to reduction of the Keggin anion. The resulting blue reduced Keggin-melamine-terephthaldehyde materials are oxidized back by treatment with hydrogen peroxide. The N2, CO2 and H2 adsorption properties of all the synthesized materials, including protonated melamine-terephthaldehyde materials, were studied. The materials were characterized by IR, PXRD, DRS, TGA, EPR spectroscopy, and FESEM electron microscopy. The elemental composition was analysed with a CHN analyser and ICP-OES analysis. [ABSTRACT FROM AUTHOR]

The structural changes of cellulose in non-solvent liquid media can provide insights into the high-value utilization of cellulose. This study includes molecular dynamics simulations of 36-chain cellulose Iβ microfibril model (Iβ-MF) behavior in 16 non-solvent liquids with different polarities at room temperature using two carbohydrate force fields (CHARMM36, GLYCAM06). Iβ-MF in CHARMM36 retains more than 70% of the tg conformation in 16 liquids, and the retention of the tg conformation increased with decreasing liquid polarity. Liquid polarity can affect the hydroxymethyl conformation of cellulose, which is only an appearance, and the real driving force behind is the electrostatic interaction between liquid molecules and cellulose. Furthermore, changing the 1,4 electrostatic scaling factor of GLYCAM06 can effectively affect the structural convergence of Iβ-MF. The Iβ-MF forms an alternating layer structure in the gg/gt conformation in a medium to high polarity non-solvent liquid, while the model undergoes untwisting. Model untwisting is inextricably linked to the degree of alternate layer structure formation. This paper provides a theoretical basis for the molecular study of nanocellulose structures from an energy-structure-property perspective. [ABSTRACT FROM AUTHOR]

In this investigation, novel hybrid materials comprising covalent organic frameworks and hydroxyapatite, which possess appreciable defluoridation capacity, were synthesized. However, their powder form makes them difficult to use in column studies, particularly the separation after adsorption. Hence, these hybrid materials were modified with magnetic biopolymers and thus named iron oxide/alginate–gelatin/hydroxyapatite/covalent organic framework (MAGHCOF)-based bio-hybrid beads, and they revealed high fluoride adsorption performance in an aqueous system. The fabricated MAGHCOF beads were analyzed using FTIR, EDAX and SEM investigations. The response parameters for defluoridation were assessed, including reaction time, dosage, preliminary concentration, interfering anions, pH, and temperature. The results of analyses using MAGHCOF beads revealed that the high fluoride adsorption is mainly due to electrostatic interactions that robustly exist between fluoride and the metal nodes in the beads. Thermodynamic investigations showed that fluoride adsorption was spontaneous, endothermic and feasible in nature. The adsorption kinetic and isotherm data were more fitted with the pseudo-second-order and Langmuir models, correspondingly. The suitability for field application was explored using the fabricated MAGHCOF bio-hybrid beads, and results also exhibited that they are suitable at the field level. After six cycles, MAGHCOF bio-hybrid beads exhibited good regeneration performance, indicating that the MAGHCOF beads are promising materials for the defluoridation of water. [ABSTRACT FROM AUTHOR]

We prepared six complexes with the formula [Cu(phen)2(Lx)](ClO4)(x: 1–6), where auxiliary ligands Lx are coumarin carboxylate derivatives bearing an oxylacetate moiety in the 6th or 7th position and different substituents in the 3rd or 4th position. Complexes show a pentacoordinated geometry around a metal ion. The possibility to complete the coordination sphere in an octahedral geometry makes the molecule able to further react. Complexes show affinity toward DNA mainly through electrostatic interactions and groove binding, while the interactions with DNA base pairs are guaranteed by the auxiliary ligands. The heteroleptic Cu(II) complexes show cytotoxic activity in the micromolar concentration range, and mechanistic studies have shown how they can interfere at the endothelial reticulum level inducing the pro-apoptotic branch of the unfolded protein response (UPR). The actin-normalized CHOP to BiP density ratios suggest that the novel compounds induce preferentially the pro-apoptotic UPR signalling driven by the CHOP, in a dose-dependent way and according to the substituents in the coumarin moiety. [ABSTRACT FROM AUTHOR]

There has been growing discovery and use of therapeutic peptides in drug delivery and tissue engineering. Peptides are smaller than proteins and can be formulated into drug delivery systems without significant loss of their bioactivity, which remains a concern with proteins. However, the smaller size of peptides has made the controlled release of these bioactive molecules from carriers challenging. Thus, there has been increasing development of carriers to improve the controlled release of peptides by leveraging hydrophobic and electrostatic interactions between the peptide and the carrier. The focus of this review paper is to critically discuss synthetic and natural nanoparticles and microparticles that have been investigated for the controlled delivery of peptides with emphasis on the underlying interactions. [Display omitted] [ABSTRACT FROM AUTHOR]

This paper proposes the fabrication of a new type of electrorheological (ER) fluid with ecoresorbable features as well as excellent electroresponsive performance. The proposed ER fluid consists of biocompatible Mg‐doped silica/titania hollow nanoparticles (ST HNPs) suspended in vegetable oils (canola, grapeseed, olive, and soy). The effects of biodegradable plant‐derived carrier liquids on the ER performance are analyzed. The polarizability and wettability of the fabricated ER fluids are studied. The high polarizability of the nanoparticles contributes to the highly electroresponsive performance by inducing electrostatic interactions between the nanoparticles under electric fields; this enables the formation of a rigid and strong fibril structure. A suitable wettability, which represents the favorable interaction between the oil and the nanoparticles, allows the nanoparticles to disperse evenly in the oil and prevents their aggregation, thereby making the formation of a rigid and strong fibrillar structure under the electric field easier. [ABSTRACT FROM AUTHOR]

Self-assembled three-arm multichromophore dendrimers H4 and H5 based on the same aniline donor and phenyl-trifluoromethyl-tricyanofuran (CF3-TCF) or perfluorophenyl-tricyanofuran (5F-TCF) acceptor with isophorone-derived bridges were developed. In particular, a trifluorobenzyl dendron was introduced into the donor or bridge parts of the chromophores. The π–π interaction of the trifluorobenzyl dendron (TFD) could minimize the electrostatic interactions between molecules and increase the poling efficiency at high load densities. After poling, the dendrimer films H4 and H5 achieved a large electro-optic coefficient of 279 and 269 pm V−1, respectively, compared to 226 pm V−1 for single chromophore H2 with the same functional groups and conjugated structures. Moreover, the long-term alignment stability of chromophores was improved due to the non-covalently crosslinked network formed by the TFD–TFD π–π interactions. After 1000 h annealing at room temperature, above 95% of the initial r33 values could be still maintained for the self-assembled films H2, H4 and H5. The high r33 values and long-term alignment stability make them promising candidates for application in advanced photonic devices. [ABSTRACT FROM AUTHOR]

A series of green and safe heavy-rare-earth ionic liquids were obtained using a straightforward method. The stable structures of these ionic liquids, characterized by high-coordinating anions, were confirmed by nuclear magnetic resonance (NMR) spectroscopy, infrared (IR) spectroscopy, and single crystal X-ray diffraction (XRD). These ionic liquids exhibited wide liquid phase intervals and excellent thermal stability. The bidentate nitrato ligands occupied a sufficient number of coordination sites on the lanthanide ions, resulting in the formation of water-free 10-coordination structures. To explain the anomalous melting points observed in these multi-charged ionic liquids, a combination of experimental data and theoretical studies was employed to investigate the relationship between the electrostatic properties and the melting point. The electrostatic potential density per unit ion surface and volume were proposed and utilized for melting point prediction, demonstrating good linearity. Furthermore, the coordinating spheres of the lanthanide ions in these ionic liquids were devoid of luminescence quenchers such as O–H and N–H groups. Notably, the ionic liquids containing Ho3+, Er3+, and Tm3+ exhibited long lifetime near-infrared (NIR) and blue emissions, respectively. The UV-vis-NIR spectra revealed numerous electronic transitions of the lanthanide ions, which were attributed to their unique optical properties. [ABSTRACT FROM AUTHOR]

Hydrogen bonds (HBs) are vital construction fundamentals of natural biopolymers. Investigating the hydrogen bonding interactions of biopolymers is crucial for the conformation, transformation, and construction of their functional materials. In this study, a theoretical dissection of HBs in biopolymers such as cellulose, starch, chitin, and silk was conducted for determining their internal interactions, which are classified as neutral HBs, coordination bonds, and anionic/neutral HBs. The binding energies of HBs were decomposed into electrostatic interaction, exchange-repulsion force, induction interaction, and dispersion interaction. According to theoretical calculations, a green and low-cost zinc chloride/formic acid eutectic solvent was synthesized for dissolving biopolymers. These results indicated that this eutectic solvent has universal applications in the dissolution of various biopolymers and can be used to elucidate their HB interaction mechanism and binding energy changes. This study will provide a theoretical strategy for enhancing the room temperature dissolution of biopolymers and promoting green chemistry and the use of sustainable bioresources. [ABSTRACT FROM AUTHOR]

This paper summarises the adsorption behaviour of microplastics on hydrophobic and hydrophilic organic pollutants, mainly PCBs and PAHs for hydrophobic organics and antibiotics for hydrophilic organics. Possible adsorption mechanisms are analysed, with hydrophobic partitioning being the most common mechanism, hydrogen bonding interactions, π-π interactions, electrostatic interactions, van der Waals forces and pore filling are also included. The adsorption of organic pollutants and microplastics can be influenced by the specific surface area, ageing and crystallinity, besides differences in the external environmental pH, salinity and dissolved organic matter can also affect the adsorption capacity. The article concludes with an outlook for future research, including studying the adsorption behaviour of mixed, aged and nanoplastics and the mechanisms of toxicity in living organisms, etc. [ABSTRACT FROM AUTHOR]

Developing economic, earth-abundant metal-based hydrogen evolution reaction (HER) electrocatalysts with high-performance is a matter of great significance. Transition metal phosphides have attracted special attention and are considered as remarkable HER electrocatalysts. Here, we have successfully synthesized a bimetallic phosphide electrocatalyst (MoP/MoNiP@NC) via a one-step calcination and simultaneous phosphating process. The corresponding precursor is self-assembled through electrostatic and coordination interactions among polyoxometalate (Mo40), nickel ions and polypyrrole. MoP/MoNiP@NC shows splendid electrocatalytic activity with overpotentials of 125 and 144 mV at 10 mA cm−2, and excellent electrochemical stability in acid–alkaline media compared to other reported TMPs. The superior hydrogen generation performance can be mainly assigned to the protection effect by a porous conductive carbon layer structure and the synergistic effect of multiple species in MoP/MoNiP@NC. This study provides an operational and easy approach to synthesize earth-abundant metal-based phosphide electrocatalysts for water decomposition. [ABSTRACT FROM AUTHOR]