Removal of cadmium and lead ions from aqueous solutions by novel dolomite-quartz@Fe3O4 nanocomposite fabricated as nanoadsorbent.

The elimination of heavy metal ion contaminants from residual waters is critical to protect humans and the environment. The natural clay (dolomite and quartz) based composite Fe3O4 nanoparticles (DQ@Fe3O4) has been largely explored for this purpose. Experimental variables such as temperature, pH, heavy metal concentration, DQ@Fe3O4 dose, and contact time were optimized in details. The DQ@Fe3O4 nanocomposite was found to achieve maximum removals of 95.02% for Pb2+ and 86.89% for Cd2+, at optimal conditions: pH = 8.5, adsorbent dose = 2.8 g L-1, the temperature = 25 °C, and contact time = 140 min, for 150 mg L-1 heavy metal ion initial concentration. The Co-precipitation of dolomite-quartz by Fe3O4 nanoparticles was evidenced by SEM-EDS, TEM, AFM, FTIR, XRD, and TGA analyses. Further, the comparison to the theoretical predictions, of the adsorption kinetics, and at the equilibrium, of the composite, revealed that they fit, respectively to, the pseudo-second-order kinetic, and Langmuir isotherm. These both models were found to better describe the metal binding onto the DQ@Fe3O4 surface. This suggested a homogenous monolayer sorption dominated by surface complexation. Additionally, thermodynamic data have shown that the adsorption of heavy metal ions is considered a spontaneous and exothermic process. Moreover, Monte Carlo (MC) simulations were performed in order to elucidate the interactions occurring between the heavy metal ions and the DQ@Fe3O4 nanocomposite surface. A good correlation was found between the simulated and the experimental data. Moreover, based on the negative values of the adsorption energy (Eads), the adsorption process was confirmed to be spontaneous. In summary, the as-prepared DQ@Fe3O4 can be considered a low-cost-effective heavy metals adsorbent, and it has a great potential application for wastewater treatment.

Multifunctional cobalt oxide nanocomposites for efficient removal of heavy metals from aqueous solutions.

In this study, co-precipitation synthesis of natural clay (NC) with Co3O4 nanoparticles (NPs) is carried out to elaborate the super NC@Co3O4 nanocomposites with admirable salinity confrontation, environmental stability and reusability, to eliminate heavy metal pollution such as toxic Pb(II) and Cd(II) ions. The advantages of using the NC@Co3O4 adsorbent are easy synthesis and biocompatibility. In addition, NC@Co3O4 can keep an excellent adsorption capacity by taking into account various environmental parameters such as the pH solution, NC@Co3O4 dose, adsorption process time and the initial heavy metals concentration. Furthermore, FTIR, XRD, TGA, SEM-EDS, TEM and AFM analyses were performed to confirm NC@Co3O4 nanocomposites synthesis and characterisation. The adsorption efficiencies of Pb(II) and Cd(II) ions by NC@Co3O4 nanocomposites were demonstrated to be up to 86.89% and 82.06% respectively. Regarding the adsorption from water onto the NC@Co3O4 nanocomposites, kinetics data were well fitted with PSO kinetic model, whereas a good agreement was found between the equilibrium adsorption and theoretical Langmuir isotherm model leading to maximum adsorption capacities of 55.24 and 52.91 mg/g, for Pb(II) and Cd(II) respectively. Monte Carlo (MC) simulations confirmed the spontaneous of this adsorption based on the negative values of Eads. The MC simulations were performed to highlight the interactions occurring between heavy metal ions and the surface of NC@Co3O4 nanocomposites, these were well correlated with the experimental results. Overall the study showed that NC@Co3O4 nanoadsorbents have strongly versatile applications and are well designed for pollutant removal from wastewater due to their unique adsorptive properties.

Removal of Methyl Violet from Aqueous Solution by Adsorption onto Halloysite Nanoclay: Experiment and Theory.

Methyl Violet (MV) was removed from aqueous solutions by adsorption onto halloysite nanoclay (HNC) employing equilibrium, kinetics, thermodynamic data, molecular modellingR (MD), and Monte Carlo (MC) simulations. The chosen experimental variables were pH, temperature, starting MV concentration, contact time, and adsorbent dosage. The adsorption rate was determined to increase with increasing contact time, initial dye concentration, pH, and temperature. The Langmuir, Freundlich, Temkin, and Dubinin-Radushkevich (D-R) isotherms were utilized to determine the adsorption capacity of HNC. The Langmuir equation matched equilibrium data better than the other models, whereas the pseudo-second-order model better described kinetic data, and thermodynamic analyses revealed that the adsorption process was spontaneous, endothermic, and physisorption-based. This study focused on two distinct molecular mechanics-based theoretical approaches (MC and MD). These techniques enabled a molecular comprehension of the interaction between the MV molecule and the halloysite surface. Theoretical results were consistent with experimental findings. The outcomes revealed that HNC is an excellent dye adsorbent for industrial effluents.

Experimental and theoretical study for removal of trimethoprim from wastewater using organically modified silica with pyrazole-3-carbaldehyde bridged to copper ions.

BACKGROUND: Human and veterinary antibiotics are typically discharged as parent chemicals in urine or feces and are known to be released into the environment via wastewater treatment plants (WWTPs). Several research investigations have recently been conducted on the removal and bioremediation of pharmaceutical and personal care products (PPCPs) disposed of in wastewater. RESULTS: SiNP-Cu, a chelating matrix, was produced by delaying and slowing 1.5-dimethyl-1H-pyrazole-3-carbaldehyde on silica gel from functionalized with 3-aminopropyltrimethoxysilane. The prepared sorbent material was characterized using several techniques including BET surface area, FT-IR spectroscopy, Scanning electron microscopy (SEM), thermogravimetric analysis (TGA), and nitrogen adsorption-desorption isotherm. The pseudo-second-order model provided the best correlation due to the big match between the experimental and theoretical of different adsorption coefficients. The Langmuir and Freundlich adsorption models were used and the study showed a better match with the Freundlich model with a capacity of removal reached up to 420 mg g-1. The removal capacity was dependent on pH and increased by increasing pH. The removal percentage reached 91;5% at pH = 8. The adsorbent demonstrated a high percentage removal of TMP, reaching more than 94% when increased pH. The sample was simply regenerated by soaking it for a few minutes in 1 N HCl and drying it. The sorbent was repeated five times with no discernible decrease in removal capacity. The thermodynamic study also showed endothermic, increasing randomness and not spontaneous. The free energy was 2.71 kJ/mol at 320 K. The findings of the DFT B3LYP/6-31 + g (d, p) local reactivity descriptors revealed that nitrogen atoms and π-electrons of the benzene and pyrimidine rings in the TMP are responsible for the adsorption process with the SiNP surface. The negative values of the adsorption energies obtained by molecular dynamic simulation indicated the spontaneity of the adsorption process. CONCLUSION: The global reactivity indices prove that TMP is stable and it can be removed from wastewater using SiNP surface. The results of the local reactivity indices concluded that the active centers for the adsorption process are the nitrogen atoms and the π-electrons of the pyrimidine and benzene rings. Furthermore, the positive value of the maximum charge transfer number (ΔN) proves that TMP has a great tendency to donate electrons to SiNP surface during the process of adsorption.

Experimental and Theoretical Studies on Corrosion Inhibition of Niobium and Tantalum Surfaces by Carboxylated Graphene Oxide.

The corrosion of two different metals, niobium and tantalum, in aqueous sulfuric acid solution has been studied in the presence and absence of carboxylated graphene oxide. Potentiodynamic measurements indicate that this nanomaterial inhibits corrosion due to its adsorption on the metal surfaces. The adsorbed layer of carboxylated graphene hinders two electrochemical reactions: the oxidation of the metal and the transport of metal ions from the metal to the solution but also hydrogen evolution reaction by acting as a protective barrier. The adsorption behavior at the molecular level of the carboxylated graphene oxide with respect to Nb, NbO, Ta, and TaO (111) surfaces is also investigated using Molecular Dynamic and Monte Carlo calculations.

Corrosion Study of Mild Steel in Aqueous Sulfuric Acid Solution Using 4-Methyl-4H-1,2,4-Triazole-3-Thiol and 2-Mercaptonicotinic Acid-An Experimental and Theoretical Study.

The corrosion behavior of mild steel in 0.1 M aqueous sulfuric acid medium has been studied using weight loss, potentiodynamic polarization measurements, quantum chemical calculations, and molecular dynamic simulations in the presence and absence of 4-methyl-4H-1,2,4-triazole-3-thiol and 2-mercaptonicotinic acid. Potentiodynamic measurements indicate that these compounds mostly act as mixed inhibitors due to their adsorption on the mild steel surface. The goal of the study was to use theoretical calculations to better understand the inhibition. Monte Carlo simulation was used to calculate the adsorption behavior of the studied molecules onto Fe (1 1 1) and Fe2O3 (1 1 1) surface. The molecules were also studied with the density functional theory (DFT), using the B3LYP functional in order to determine the relationship between the molecular structure and the corrosion inhibition behavior. More accurate adsorption energies between the studied molecules and iron or iron oxide were calculated by using DFT with periodic boundary conditions. The calculated theoretical parameters gave important assistance into the understanding the corrosion inhibition mechanism expressed by the molecules and are in full agreement with the experimental results.