In the present work, we present the superior corrosion inhibition properties of three plant-based products, Fraxinus excelsior (FEAE), Zingiber zerumbet (ZZAE), and Isatis tinctoria (ITAE), that efficiently inhibit the corrosion of mild steel in phosphoric acid. The anti-corrosion and adsorption characteristics were assessed using a combination of experimental and computational approaches. Weight loss, potentiodynamic polarization, and electrochemical impedance spectroscopy methods were used to evaluate the inhibitive performance of the inhibitors on the metal surface. Then, both DFT/DFTB calculations and molecular dynamic simulations were further adopted to investigate the interaction between organic inhibitor molecules and the metal surface. The protective layers assembled using the active constituents, such as carbonyl and hydroxyl groups, of the three plant-based products offer high electrochemical stability at high temperatures and robust protection against aggressive acidic solutions. All electrochemical measurements showed that the inhibition performance of extracts increased by increasing their concentration and improved in the following order: FEAE > ZZAE > ITAE. Further, these extracts worked as mixed-type inhibitors to block the anodic and cathodic active sites on the mild steel surface. Multi-level computational approaches revealed that FEAE is the most adsorbed inhibitor owing to its ability to provide electron lone pairs for electrophilic reactions. The experimental and theoretical results showed good agreement. These results indicate the possibility of replacing conventional compounds with natural substituted organic products in the fabrication of hybrid materials with effective anti-corrosion performance.

The growing interest in eco-friendly alternatives has sparked research into essential oils as corrosion inhibitors, offering an innovative approach. Investigating their unique properties, researchers aim to advance corrosion engineering for a sustainable future. Despite promising lab results, the exact mechanism of their action in corrosion engineering is not fully understood, highlighting the need for further exploration. Using computational modeling, we explored how grape seed oil (GSO) compounds interact with carbon steel (C38) surfaces, unraveling the inhibitive properties against corrosion. Employing various simulation methods, such as density functional theory (DFT), density functional-based tight-binding (DFTB), and molecular dynamics (MD), this study validates experimental findings and unveils novel insights into the underlying mechanisms of these interactions. Quantitative analysis quantifies the inter- and intramolecular synergistic effect and suggests that the LA@OA promotes the charge-transfer process. DFTB calculations reveal that the synergistic action in the parallel adsorption configuration of LA and OA molecules is sufficiently strong to form a stable adsorption layer on the Fe surface with a large negative value of E_ads (6.74 eV). Experimental results demonstrated that the inhibition performance of GSO extract exhibited a notable increase with increasing concentrations, reaching a higher efficiency of 79% at 0.5 g/L of GSO. EIS results demonstrated that the existence of the GSO inhibitor film increases the resistance of the charge transfer (about 80 Ω cm² at 0.5 g/L), indicating the superior barrier anticorrosion properties of the formed film. The theoretical results validate the exceptional anticorrosion performance and provide compelling evidence of the remarkable ability to prevent corrosion of C38 substrate. The findings offer potential pathways for the development of eco-friendly alternatives and interestingly provide a foundation understanding in the field.

In this research, a nanoscale magnetic biosorbent was synthesized by incorporating magnetic nanoparticles (Fe₃O₄ NPs) into a natural carbon framework derived from black cumin (BC) seeds. The prepared Fe₃O₄/BC was utilized as a low-cost, eco-friendly, and reusable nanobiosorbent for the removal of organic (e.g., methylene blue (MB) dye) pollutants from synthetic solutions. The results indicated that Fe₃O₄/BC had extensive surface oxygenous functional groups with a high affinity for MB dye capture at different concentrations such as 10–60 mg L⁻¹. The optimization results suggested the removal of ~99% of methylene blue from its initial concentration (i.e., 10 mg L⁻¹) using 2.0 g L⁻¹ of Fe₃O₄/BC at pH = 7, temperature = 27 °C, and contact time = 120 min, with equilibrium adsorption capacity = 5.0 mg g⁻¹ and partition coefficient = ~57.0 L g⁻¹. The equilibrium adsorption efficacy at the highest initial concentration (i.e., 60.0 mg L⁻¹) was found to be 29.0 mg g⁻¹. The adsorption isotherm was well explained by the Freundlich model for MB. The renderability of this magnetic bioadsorbent by acid treatments showed a ~66% decline in removal efficiency (%) (~99% to ~33%; ~5.0 to ~1.7 mg g⁻¹) for MB after six repetitive cycles of adsorption and desorption. The current Fe₃O₄/BC gives a better partition coefficient than previously reported acid-washed BC seeds and other BC-seed-based nanobioadsorbents, Hence, a synthesized Fe₃O₄/BC nanobiosorbent demonstrates potential for use in treating water contaminated with organic pollutants.

A Ppy/Ag-ZnO catalyst was successfully synthesized at room temperature using a novel, green methodology. It involves a mechanically assisted metathesis reaction. The Ppy/Ag-ZnO catalyst was analyzed via X-ray diffraction Technique (XRD), Thermogravimetric analysis (TGA), Differential scanning calorimetry (DSC), Fourier Transform Infrared (FTIR), Scanning Electron Microscopy (SEM), UV–visible spectroscopy, Brunauer–Emmett–Teller (BET), and zeta potential. Debye Scherrer’s calculation suggested a crystallite size of 2.30 nm for Ppy/Ag-ZnO nanocomposite. SEM confirmed the production of aggregated particles with an average size of 2.65 μm, endorsing the -ve zeta potential value (−6.78 mV) due to the presence of Van der Waals forces among the particles of Ppy/Ag-ZnO. DSC confirms that the strong interfacial interaction between Ag-ZnO and the polar segments of Ppy is responsible for the higher Tg (107 °C) and Tm (270 °C) in Ppy/Ag-ZnO. The surface area and average pore size of Ppy/Ag-ZnO catalyst were determined to be 47.08 cm³/g and 21.72 Å, respectively. Methyl orange (MO) was used as a probe in a photocatalytic reaction of fabricated material, which demonstrated exceptional efficiency, exhibiting a removal rate of 91.11% with a rate constant of 0.028 min⁻¹. Photocatalytic degradation of MO was shown to follow pseudo-first-order kinetics.

In the present study, a photodegradation technique was employed for the removal of methylene blue dye from aqueous solution using a tungsten oxide-based photocatalyst. The photocatalyst was synthesized via a green synthesis route utilizing a plant extract (PE) under acidic conditions. The synthesized photocatalyst was characterized by various spectroscopic and microscopic techniques that confirmed the presence of various functional groups on the catalyst surface and revealed a narrow bandgap of ~3.0 eV. The synthesized particles exhibited a nanoscale dimension ranging from 10 to 15 nm. The photocatalytic activity of the material was evaluated under ultraviolet light, visible light, and sunlight irradiation, demonstrating the efficient degradation of methylene blue under all light sources. Furthermore, catalysis reusability studies indicated excellent stability, with consistent photocatalytic performance observed after five successive cycles.

This study reports the preparation of a novel hybrid composite and its application in adsorption. For this composite preparation, zirconia (ZrO₂) was precipitated onto an integrated framework of reduced graphene oxide (rGO) and black cumin (BC) seeds. Characterization using Fourier-transform infrared spectroscopy, X-ray diffraction, scanning electron microscopy, energy-dispersive X-ray analysis, and transmission electron microscopy confirmed the successful incorporation of ZrO₂ nanoparticles (5–20 nm) into the integrated carbon framework of rGO and seed powder. The microscopic analysis further revealed that the ZrO₂ NPs were dispersed throughout the integrated rGO-BC framework. Using the rGO-BC@ZrO₂ composite, methylene blue dye was decontaminated from water through a batch adsorption process. The rGO-BC@ZrO₂ composite achieved 96% MB adsorption at an adsorbent dose of 2.0 g/L, and nearly 100% when the adsorbent concentration was 3.0 g/L. Modeling of the experimental adsorption values was also established to verify the adsorption viability and mechanism. Thermodynamic modeling confirmed the feasibility and spontaneity of the present batch adsorption process. Isotherm modeling, which showed its compatibility with the Freundlich isotherm, suggested multilayer adsorption. rGO-BC@ZrO₂ demonstrated good persistence and reusability for methylene blue for up to five consecutive adsorption cycles. Thus, this study presents optimistic results regarding water purification.