Potential applications of green-synthesized iron oxide NPs for environmental remediation.

Water pollution is a significant issue worldwide due to an increase in anthropogenic activities. Heavy metals and dyes are among the most problematic contaminants that threaten the environment and negatively impact human health. Iron oxide nanoparticles (IONPs) synthesized using green methods have shown potential in these areas due to their significant adsorption capacity and photocatalytic potential. The size and morphology of biogenic IONPs can be tailored depending upon the concentration of the reducing medium and metal salt precursor. Green-synthesized IONPs have been found to be effective, economical, and environmentally friendly with their large surface area, making them suitable for removing toxic matter from contaminated water. Furthermore, they exhibit antibacterial potential against harmful microorganisms. The study emphasizes the importance of using such environmentally friendly tools to remove heavy metal ions and organic compounds from contaminated water. The underlying mechanism for the adsorption of heavy metal ions, photocatalytic degradation of organic compounds, and antimicrobial action has been explored in detail. The future prospective for the beneficial utilization of biogenic IONPs has also been signified to provide a detailed overview.

Biogenic synthesis of iron oxide nanoparticles using leaf extract of Spilanthes acmella: antioxidation potential and adsorptive removal of heavy metal ions.

The sequestration of contaminants from wastewater, such as heavy metals, has become a major global issue. Multiple technologies have been developed to address this issue. Nanotechnology is attracting significant interest as a new technology, and numerous nanomaterials have been produced for sequestrating heavy metals from polluted water due to their superior properties arising from the nanoscale effect. This study reports biosynthesis of iron oxide nanoparticles (IO-NPs) and their applications for adsorptive sequestration of various metal ions from aqueous solutions. Biosynthesis of IO-NPs has been carried out by using leaf extract of Spilanthes acmella, a medicinal plant. FTIR analysis of the leaf extract and biosynthesized IO-NPs marked the role of various functional groups in biosynthesis of IO-NPs. FESEM analysis revealed the average size range of IO-NPs as 50 to 80 nm, while polydisperse nature was confirmed by DLS analysis. EDX analysis revealed the presence of Fe, O, and C atoms in the elemental composition of the NPs. The antioxidant potential of the biosynthesized IO-NPs (IC50 = 136.84 µg/mL) was confirmed by DPPH assay. IO-NPs were also used for the adsorptive removal of As3+, Co2+, Cd2+, and Cu2+ ions from aqueous solutions with process optimization at an optimized pH (7.0) using dosage of IO-NPs as 0.6 g/L (As3+ and Co2+) and 0.8 g/L (Cd2+ and Cu2+). Adsorption isotherm analysis revealed the maximum adsorption efficiency for As3+ (21.83 mg/g) followed by Co2+ (20.43 mg/g), Cu2+ (15.29 mg/g), and Cd2+ (13.54 mg/g) using Langmuir isotherm model. The biosynthesized IO-NPs were equally efficient in the simultaneous sequestration of these heavy metal ions signifying their potential as effective nanoadsorbents.

Theoretical and experimental studies on the corrosion inhibition potentials of some purines for aluminum in 0.1 M HCl.

Experimental aspect of the corrosion inhibition potential of adenine (AD), guanine (GU) and, hypoxanthine (HYP) was carried out using weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) methods while the theoretical aspect of the work was carried out by calculations of semi-empirical parameters (for AM1, MNDO, CNDO, PM3 and RM1 Hamiltonians), Fukui functions and inhibitor-metal interaction energies. Results obtained from the experimental studies were in good agreement and indicated that adenine (AD), guanine (GU) and hypoxanthine (HYP) are good adsorption inhibitors for the corrosion of aluminum in solutions of HCl. Data obtained from electrochemical experiment revealed that the studied purines functioned by adsorption on the aluminum/HCl interface and inhibited the cathodic half reaction to a greater extent and anodic half reaction to a lesser extent. The adsorption of the purines on the metal surface was found to be exothermic and spontaneous. Deviation of the adsorption characteristics of the studied purines from the Langmuir adsorption model was compensated by the fitness of Flory Huggins and El Awardy et al. adsorption models. Quantum chemical studies revealed that the experimental inhibition efficiencies of the studied purines are functions of some quantum chemical parameters including total energy of the molecules (TE), energy gap (E L-H), electronic energy of the molecule (EE), dipole moment and core-core repulsion energy (CCR). Fukui functions analysis through DFT and MP2 theories indicated slight complications and unphysical results. However, results obtained from calculated Huckel charges, molecular orbital and interaction energies, the adsorption of the inhibitors proceeded through the imine nitrogen (N5) in GU, emanine nitrogen (N7) in AD and the pyridine nitrogen (N5) in HPY.

QSAR, DFT and quantum chemical studies on the inhibition potentials of some carbozones for the corrosion of mild steel in HCl.

Experimental aspects of the inhibition of the corrosion of mild steel in HCl solutions by some carbozones were studied using gravimetric, thermometric and gasometric methods, while a theoretical study was carried out using density functional theory, a quantitative structure-activity relation, and quantum chemical principles. The results obtained indicated that the studied carbozones are good adsorption inhibitors for the corrosion of mild steel in HCl. The inhibition efficiencies of the studied carbozones were found to increase with increasing concentration of the respective inhibitor. A strong correlation was found between the average inhibition efficiency and some quantum chemical parameters, and also between the experimental and theoretical inhibition efficiencies (obtained from the quantitative structure-activity relation).

Adsorption and quantum chemical studies on the inhibition potentials of some thiosemicarbazides for the corrosion of mild steel in acidic medium.

Three thiosemicarbazides, namely 2-(2-aminophenyl)-N phenylhydrazinecarbothioamide (AP4PT), N,2-diphenylhydrazinecarbothioamide (D4PT) and 2-(2-hydroxyphenyl)-N-phenyl hydrazinecarbothioamide (HP4PT), were investigated as corrosion inhibitors for mild steel in H(2)SO(4) solution using gravimetric and gasometric methods. The results revealed that they all inhibit corrosion and their % inhibition efficiencies (%IE) follow the order: AP4PT > HP4PT > D4PT. The %IE obtained from the gravimetric and gasometric experiments were in good agreement. The thermodynamic parameters obtained support a physical adsorption mechanism and the adsorption followed the Langmuir adsorption isotherm. Some quantum chemical parameters were calculated using different methods and correlated with the experimental %IE. Quantitative structure activity relationship (QSAR) approach was used on a composite index of some quantum chemical parameters to characterize the inhibition performance of the studied molecules. The results showed that the %IE were closely related to some of the quantum chemical parameters, but with varying degrees. The calculated/theoretical %IE of the molecules were found to be close to their experimental %IE. The local reactivity has been studied through the Fukui and condensed softness indices in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks.

Quantum chemical study of the inhibition of the corrosion of mild steel in H2SO4 by some antibiotics.

The inhibition efficiency of some antibiotics against mild steel corrosion was studied using weight loss and quantum chemical techniques. Values of inhibition efficiency obtained from weight loss measurements correlated strongly with theoretical values obtained through semi empirical calculations. High correlation coefficients were also obtained between inhibition efficiency of the antibiotics and some quantum chemical parameters, including frontier orbital (E (HOMO) and E (LUMO)), dipole moment, log P, TNC and LSER parameters (critical volume and dipolar-polarisability factor), which indicated that these parameters affect the inhibition efficiency of the compounds. It was also found that quantitative structure activity relation can be used to adequately predict the inhibition effectiveness of these compounds.