This research explores the effectiveness of an expired pharmaceutical Methotrexate drug in inhibiting corrosion of mild steel in 0.5 M HCl environment. Gravimetric (weight loss), electrochemical impedance spectroscopy (EIS), and Potentiodynamic polarization (PDP) methods were used to conduct the investigation, the findings show that the expired Methotrexate drug serves as an important corrosion inhibitor reaching utmost inhibition efficacy of 95.24% at its optimized concentration 400 ppm. PDP measurements showed that the inhibitor is a mixed type inhibitor that slows down both cathodic and anodic reactions. The formation of a protective film onto mild steel has been supported by the EIS data which shows increased charge transfer resistance. Morphological analysis of mild steel through scanning electron microscopy (SEM) verified that drug molecules adsorbed on surface of metal creating a uniform covering that reduces surface damage in acidic conditions. The comprehensive results indicate that the expired Methotrexate drug can serve as an environment friendly and economical corrosion inhibitor for mild steel in aggressive media.

Efficient hydrogen storage remains a critical challenge. Recent studies have shown that two-dimensional (2D) materials, with their high surface area, are promising for molecular hydrogen storage. Decorating 2D sheets with metal atoms can significantly enhance their hydrogen adsorption properties. In this study, we employ GGA-PBE density functional theory to investigate lithium-based 2D materials as hydrogen adsorbents. Specifically, we focus on materials where lithium is an intrinsic structural component, rather than a dopant. Tetragonal LiOH, centered hexagonal T-Li2O, hexagonal H-Li2O, monoclinic Li2C and Li3C, containing only light elements along with lithium, are selected for a detailed study. Among these materials, Li3C is recognized as the most suitable hydrogen adsorbent. We obtained that Li3C provides a moderate adsorption energy of approximately 200 meV per H2 molecule at a hydrogen mass fraction of about 6 %. The results obtained are suitable for hydrogen storage applications.

This study aims to investigate the oxidative status of six different animal oils and fats, while also comparing experimental results with theoretical findings obtained through density functional theory (DFT) calculations integrated with Fourier-transform near-infrared (FT-NIR) spectral data. The TOTOX and INTOX values of fish oil, tallow, butter, ghee, sheep fat, and poultry fat were evaluated. The fatty acid profiles of these samples were examined using gas chromatography. Additionally, FT-NIR spectra of the lipids were collected. Both experimental and theoretical findings confirmed that short- and medium-chain saturated fatty acids, particularly C4:0 and C8:0, contributed positively to oxidative stability by limiting oxidative reactions. Conversely, long-chain unsaturated fatty acids such as C18:3n3, C20:5n3, and C22:6n3 exhibited higher reactivity and lower stability. Accordingly, the lower oxidation levels observed in ghee and butter compared to fish oil were in strong agreement with the theoretical predictions on fatty acid stability. This study extends previous studies by combining FT-NIR spectroscopy with DFT calculations for the comparative evaluation of animal fats.

We investigate the charge transport in Re( i ) carbonyl organometallic compounds forming single-molecule junctions between gold contacts. Using the Landauer formalism and the Marcus theory, the charge transport phenomena are systematically analyzed.

Background: One of the main environmental concerns has recently been the contamination of water sources by organic dyes. Organic dyes are an example of pollutants that can seriously contaminate water and endanger the lives of living things. The present article explores the photocatalytic and synergistic response of BiOBr, g-C3N4, and V2O5 photocatalysts via developing a dual Z-scheme system. Here, we have designed a novel alumina (Al2O3) supported dual Z-scheme BiOBr/g-C3N4/V2O5 heterojunction driven by visible light to remove MB dye effectively. Methods: All photocatalysts were synthesized using an easy-to-use and economical approach. This work employed thermal polycondensation and co-precipitation methods for g-C3N4 and BiOBr fabrication, respectively, while the calcination method was opted for the Al2O3-supported V2O5 photocatalyst. The binary and ternary heterojunctions of Al2O3 supported g-C3N4/V2O5 and BiOBr/g-C3N4/V2O5 were formed using physical mixing and in-situ methods. Significant Findings: The dual Z-scheme charge transferal route amongst BiOBr, g-C3N4, and V2O5 enhanced MB photodegradation performance by extending light absorption, decreasing the recombination rate, and increasing charge separation efficiency, which was validated via optical, PL, and EIS studies. Also, Al2O3 is used in the ternary heterojunction as a supported material for the adsorption of the dye molecules as well as to boost the charge separation and transportation rate. BET analysis confirmed enhancement in the surface area of BiOBr/gC3N4/V2O5-Al2O3 ternary heterojunction compared to other photocatalysts, leading to improved adsorption. The results explored that the BiOBr/g-C3N4/V2O5-Al2O3 ternary heterojunction outperformed other photocatalysts with an MB degradation efficiency of 91 % within 60 min of light exposure. Additionally, during MB degradation critical function of center dot O2- and center dot OH radicals in MB photodegradation was observed, which was validated by ESR and scavenging studies. Furthermore, recyclability studies verified a 78 % degradation rate even after five catalytic cycles and confirmed high stability and reusability of the ternary heterojunction.

Two derivatives of 8-hydroxyquinoline, (Q-CH3) and (Q-NO2), were studied as corrosion inhibitors for mild steel in a 0.5 M H2SO4 solution using polarization (PDP) and electrochemical impedance spectroscopy (EIS) techniques. Electrochemical results indicate that Q-CH3, Q-NO2 are mixed corrosion inhibitors. Percentage inhibition efficiency increased with inhibitor concentration, their adsorption on the mild steel follows the Langmuir isotherm. Charge transfer and capacitance strength of the double layer are associated with variation in inhibitor concentration. In addition, the adsorbed film formed on the metal surface was analyzed using scanning electron microscopy (SEM) and EDS spectroscopy. Quantum chemistry calculations and molecular dynamics simulations are in perfect agreement with experimental results.

The designing of defect-engineered heterojunction supported via porous framework material capable of maximizing solar energy utilization and enhancing redox efficiency is the burning scientific issue in advanced photocatalysis. Based on the literature survey, it is evident that incorporation of bimetallic MOF within the defect-engineered junction requires in-depth investigation to make a potential photocatalytic system. To fill the research gap, this study successfully constructed a novel Fe,Co-MOF assisted bandgap engineered Sn-doped BFO/CdS heterojunction which increases the interfacial charge dynamics and photo redox functionality for enhanced GAT removal. The dual Z-scheme charge transfer pathway aids in preserving strong redox potentials with superoxide (O2•) and hydroxyl (•OH) radicals being the most dominating reactive species for achieving 95.7% photodegradation of GAT antibiotic within 90min of light illumination. The subsequent rate of the reaction (0.02128min-1) indicated a multi-fold increase in case of Sn-BFO/CdS/Fe,Co-MOF ternary system compared to bare samples. The 1,4-BDC organic linker in Fe,Co-MOF enhances the adsorption behaviour via hydrogen bonding, π–π interactions between aromatic rings and quinolone rings, and electrostatic interaction between the catalyst surface and GAT molecule. As a result, these synergistic interactions promote the efficient degradation performance. The structural investigations of GAT utilizing Density Functional Theory (DFT) results and the primary intermediates were identified utilizing Liquid Chromatography - Mass Spectrometry (LC-MS) to elucidate five photodegradation pathways for GAT. Lastly, the research highlights the magnetic separability, excellent structural stability, and reusability over four consecutive cycles, underscoring its durability and applicability in real-world environmental remediation in accordance with roadmap for sustainable future.

The current study investigates the fabrication of a dual Z-scheme photocatalytic system, i.e., FeCN/ZnSe/V2O5, to effectively remove Congo red (CR) dye. Recently, photocatalysis has gained popularity as a practical wastewater treatment approach due to using solar energy (a renewable energy source). All photocatalysts were synthesized using a simple and cost-effective method, such as thermal polycondensation and the hydrothermal method, to fabricate FeCN and ZnSe, respectively, while the calcination technique was used to construct bare V2O5. A physical mixing approach was used to form the binary and ternary heterojunctions of FeCN/ZnSe and FeCN/ZnSe/V2O5 heterojunction photocatalyst. By prolonging light absorption ability, lowering the recombination rate, and boosting charge separation efficiency, a dual Z-scheme route upgraded the photocatalytic performance of the ternary heterojunction photocatalyst. PL, EIS, and TPR investigations confirmed the lower recombination and higher charge transference in FeCN/ZnSe/V2O5 ternary heterojunction. The synthesized FeCN/ZnSe/V2O5 ternary heterojunction performed better photocatalytic efficiency towards CR degradation than other photocatalysts, 87

The future research focus aligns with the theme "Science for Securing a Sustainable Tomorrow" because of the increasing global demand for clean water. This is the most critical challenge that needs to be addressed by developing advanced sustainable water purification technologies, thereby contributing to the United Nations Sustainable Development Goal (SDG 6: Clean Water and Sanitation). In this work, a novel facet-controlled MIL-88A1/MoO3 Z-scheme heterostructure was successfully developed for the photo-degradation of ciprofloxacin antibiotic through peroxymonosulfate (PMS) activation. Among the synthesized MIL-88Ax, MIL-88A1 stands out due to its highly intense and preferentially exposed (101) facet as verified by Powder X-ray Diffraction (PXRD) and supported by Density Functional Theory (DFT) calculations. The uniform and well-defined morphology also enhances the availability of the active site, resulting in improved ciprofloxacin removal efficacy in the case of MIL-88A1. Notably, the PMS-assisted Z-scheme MIL-88A1/MoO3 3 wt% system achieved 96.62% ciprofloxacin removal efficiency within 60 min under visible light irradiation. The proposed Z-scheme charge transfer pathway efficiently promotes charge carrier separation, suppresses recombination, and facilitates interfacial charge transfer across the (101) facet. Furthermore, DFT results revealed that strong PMS adsorption was achieved on the (101) surface of MIL-88A1, corroborating the enhanced activation efficacy. Radical scavenging and ESR results confirmed the participation of radical and non-radical species, with center dot OH radical dominating the ciprofloxacin photo-degradation mechanism. Liquid chromatography-mass spectrometry (LC-MS) analysis was utilized to identify main intermediates and the four degradation pathways for CIP. The heterojunction also demonstrated excellent stability over four consecutive cycles, highlighting its reusability and potential for practical applications in wastewater treatment.

Tight-binding molecular dynamics are employed to study the dehydrogenation of diamane under heating. We found that desorption of atomic hydrogen predominates during the initial stage rather than H2 desorption or carbon skeleton rearrangement. Arrhenius formula yields the activation energy of 2.59 eV for the first hydrogen atom desorption. The presence of a hydrogen vacancy facilitates the desorption of the second hydrogen atom from the opposite carbon layer, leading to the rapid formation of a divacancy. Then hydrogen near the divacancy preferentially desorbs, resulting in the growth of a dehydrogenated region. Within this region, the interlayer bonds break, forming bilayer graphene. However, the interlayer bonds remain intact within the hydrogenated domains. The minimal hydrogenated domain capable of sustaining stable interlayer C-C bonds comprises 8 hydrogen atoms. In such a domain, the rupture of an interlayer bond is preserved by an energy barrier of 2.31 eV. Partially dehydrogenated diamane, containing both dielectric and conductive domains, could be promising for applications in all-carbon 2D nanoelectronics.

The present work evaluated the efficacy of a Sono-Photo-Fenton technique using ternary vanadate InVO4/BiVO4/ FeVO4 for the degradation of tetracycline (TCL), a persistent pharmaceutical pollutant. A comprehensive evaluation of the ultrasound (US), Visible light (Vis-L), and advanced oxidation processes (AOPs) along with H2O2 and InVO4/BiVO4/FeVO4 photocatalysts to elucidate synergistic effects and underlying mechanisms. The photocatalyst was prepared and characterized through several analytical methods, such as FESEM and TEM, and XRD to investigate their morphology and crystal size, revealing an average size of 271.9 nm, which confirms the uniformity of the synthesized particles. The electronic structure and band alignments of the InVO4/BiVO4/FeVO4 photocatalyst were elucidated through DFT simulations, Tauc-plot, and Mott-Schottky (MS) analysis. Further, Electron spin resonance (ESR) analysis provides insights into the charge migration route during the proposed dual s-scheme mechanism. Significant degradation efficiency of 98.28 % was achieved under optimized conditions: H2O2 + InVO4/BiVO4/FeVO4 dosage of 80 mg, ultrasonic frequency of 20 kHz, Vis-L power of 500 W, and a reaction time of 120 min. Degradation kinetics confirmed a pseudo-first-order reaction with rate constant of 0.036 min-1, and the TCL degradation pathway was elucidated by LC-MS analysis, confirming the breakdown of TCL into CO2, H2O, and other inorganic substances. This study highlights the potential of energy-driven irradiation using three techniques US + Vis-L + H2O2-InVO4/BiVO4/FeVO4 i.e., Sono-Photo-Fenton process using ternary vanadate as a promising strategy for the treatment of pharmaceutical contaminants in wastewater, offering insights into the mechanisms of enhanced degradation.

A comprehensive DFT+U investigation of half-doped chromite perovskites (La0.5X0.5CrO3 (X = Ba, Sr, Ca)) was performed to correlate lattice distortion with magnetic, electronic and optical responses. After full √2 × √2 × 2 super-cell optimisation, the pseudo-cubic lattice constant apc expands by +1.8

The rational construction of a photocatalytic system that maximizes sunlight harnessing and facilitates its redox abilities is still an intriguing research domain in photocatalysis technology. The present study reports synthesising a novel S-scheme nanocomposite system combining CeO2 and oxygen vacancies (OVs) modified self-doped Ti3+-doped TiO2. A unique approach of incorporating active site engineering via OVs generation in self-doped Ti3 +-TiO2 and Ce3 + /Ce4+ valency exchange in CeO2 has synergistically endorsed the photoredox potential in the resulting heterostructure system. Typically, the OVs in Ti3 +-TiO2 serve as electron-rich centres, stimulating charge isolation and effective visible light absorption, while the Ce3 + /Ce4+ valency exchange dynamics in CeO2 facilitate effective electron shuttling and redox capabilities. This synergistic arrangement not only fosters interfacial charge transference but also expedites the overall redox potential, rendering superior catalytic activity in both oxidation and reduction reactions. As a result, the mid-state energy level and dual redox-active sites equipped Ti3 +-TiO2/CeO2 system exhibit 84 % 4-nitrophenol photo-reduction to 4-aminophenol and 90.6 % photo-oxidative degradation of Sunset Yellow dye. Density Functional Theory (DFT) calculations and Bader charge analysis helped in identifying the exposed attacking sites that enabled selective photocatalytic interactions. Moreover, chromatography analyses (HPLC and LCMS-MS) further aided in understanding the reductive and oxidative mechanisms, respectively. The nanocomposite photocatalyst showed excellent stability under the experimental conditions and exhibited up to four cycles with no significant loss in efficacy. This study demonstrates the dual functionality of the S-scheme nanocomposites aimed at designing multifunctional photocatalytic materials to address critical environmental challenges. (c) 2025 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.

This study investigates the electrochemical and biological properties of Quercus palustris leaves extract (QPLE). The corrosion inhibition performances have been studied using electrochemical and weight-loss analysis for the low-carbon steel (LCS) in acidic media at 298 +/- 1.0 K and found its corrosion inhibition efficiency over 90 % at a 1.00 g/L inhibitor concentration. SEM images show differences between corroded and protected surfaces, while FTIR-ATR and UV-visible spectroscopy confirm the formation of a protective film and metal-inhibitor complexes. Water contact angle and computational analysis further support these findings. Biological activities demonstrate strong antibacterial, antibiofilm, and antioxidant properties, with significant growth inhibition zones. Biofilm prevention was assessed using in vitro assays and confocal laser scanning microscopy (CLSM).

Chiral nanomaterials exhibit unique optical properties and are used for electronics and sensing applications. Chiral molecules can induce chirality in achiral semiconducting nanomaterials, which can be exploited for the discrimination of chirality. There are different approaches by which achiral metal oxides can be converted into chiral ones; however, a chemical approach to creating a chiral heterostructure is considered more promising for sensing applications. In this work, chiral inducers is utilized such as L‐ and D‐penicillamine (Pen) for preparing chiral L‐Pen‐MoO 3 ₋ x and D‐Pen‐MoO 3 ₋ x . The induced‐chiral oxide materials display reasonably good anisotropic factors ( g ‐factor, 3 × 10 − 3 ), ensuring chirality is transferred into achiral MoO 3 . Spectroscopic characterization, morphological, and elemental analyses ensure the formation of L‐Pen‐MoO 3 ₋ x or D‐Pen‐MoO 3 ₋ x . Induced‐chiral nanomaterials are exploited in two‐terminal electronic devices, exhibiting asymmetric electrical (current‐voltage) response. The chiral heterostructures are further employed for enantioselective sensing of L‐tryptophan and D‐tryptophan probed via differential pulse voltammetry. Quantum mechanical calculations reveal that chiral‐modified electrodes exhibit binding energy values 1–1.3 eV for similar enantiomers, and the values drop to ≈0.5–0.7 eV for dissimilar isomers. This chemical surface‐modification strategy not only introduces chirality transferred in achiral objects but also broadens the functional scope of the heterostructures, enabling enantioselective sensing and chiral electronic applications.

A detailed study of poly-[Ni(Salen)] polymer in its oxidized (Ox) and reduced (Red) states was conducted using X-ray photoelectron (XPS) and ultraviolet photoemission (UV PES) spectroscopy, near-edge X-ray absorption fine structure (NEXAFS) spectroscopy, and quantum-chemical calculations. XPS analysis revealed significant energy shifts (-1.5 to -1.8 eV) and broadening of the PE lines for all atoms upon polymerization, indicating a major redistribution of valence electron density between the monomer fragments. In the oxidized polymer, new features in the Ni 2p and O 1s PE spectra were associated with the formation of polarons with weakened Ni-O bonds; this effect diminished upon reduction as the number of polarons decreased. Quantum-chemical calculations attributed the valence band broadening to enhanced C 2p contributions from π-conjugation between monomers. NEXAFS spectroscopy confirmed the stability of the ethylenediamine fragment and the direct involvement of the phenolic rings of the salen ligand in polymerization, also revealing a partial weakening and incomplete restoration of the π bonding between O and Ni atoms upon reduction. Furthermore, it was shown that it is the BF_4^- anions that weaken the Ni-O bonds during oxidation, which are partially preserved in the reduced state.

In the presented article, the electronic characteristics of various diamanes are calculated from the first principles within the density functional theory, and the band discontinuities in lateral diamane-based heterojunctions are determined. The exchange-correlation functionals PBE and HSE are used. It is shown that lateral heterojunctions formed by carbon and boron-nitride diamanes with a hydrogen surface coating belong to the heterojunctions of the second type. In the case of a lateral boundary between carbon and fluorinated diamanes, a heterojunction of the first type is formed. The possibility of a significant change in the electronic characteristics of quasi-two-dimensional diamanes due to mechanical deformations of tension and compression is demonstrated.

The present study highlights the evaluation of corrosion protection combating potential of two innovative composite coatings against 3D-printed H13 steel in 1 M HCl solution with investigation of experimental studies, and mathematical approaches (density functional theory (DFT), and molecular dynamics (MD) simulations). Two composite coatings were elaborated based N2,N4,N6-tris(2-(oxiran-2-yl methoxy) ethyl)-N2,N4,N6-tris(oxiran-2-yl methyl)-2.4.6-triamine-1,3,5-triazine (ERT) as an epoxy resin, diaminobiphenyl (DABP) as a curing agent, and titanium dioxide (TiO2) as a reinforcing filler. These composites were characterized through using different technique include XRD, FTIR, SEM, EDS, and AFM. The extreme protection efficiencies of 95.93 % (PDP), 95.44 % (EIS), and 93.84 % (WL) was recorded for ERT/DABP/TiO2 composite formulated by TiO2. The main findings of the incorporation of TiO2 in the elaborated composite is considered responsible for the best adherence protective coating formed on the 3D printed H13 steel surface. Electrochemical studies showed that the incorporation of TiO2 significantly reduced the corrosion current density from 2330.507 (bare steel) to 94.799 mu A/ cm2, and enhanced the polarization resistance from 22.57 S2 center dot cm2 to 495.4 S2 center dot cm2. SEM investigation was involved to outline the degradation of H13 steel surface when subjected to elaborated composites. EDS evaluated the possible presence of polymer coatings film over H13 steel surface. The mathematical models have been acclimated additionally as supporting evidence for experimental data. These findings confirm that the TiO2-enhanced elaborated composite provides an effective and durable corrosion barrier, with promising industrial applications.

Transport properties of heterostructures differ from those of the constituent two-dimensional materials due to van der Waals (vdW) interactions and the strength of the interlayer coupling. In this work, we investigated the effect of interfacial configurations on vdW interactions and the electronic transport properties of graphene-hBN heterostructures using density functional theory (DFT) and a tight-binding approximation. The surface charges are redistributed in the heterostructures depending on the strength of the vdW interactions that drive interfacial configurations. It is noted that the interfacial configuration with the maximum charge redistribution has the maximum inter- and intralayer electronic transport characteristics. As a consequence, the transport properties are found to be strongly dependent on the interfacial configuration of the heterostructures. The results provide valuable insights into interfacial configurations in designing heterostructures from 2D materials for electronic devices based on the transport properties such as transistors and sensors.

The present study investigates the acid pickling nature of the Ocimum americanum extract (OAE) an acidic media. Corrosion is a common problem in industrial applications; therefore, the study intends to minimize corrosion by exploiting the OAE’s natural advantages as an environmentally benign alternative to standard inhibitors. The ability of the OAE was assessed utilizing a variety of methods. The anti-corrosive behavior of the OAE was tested using the linear polarization and impedance methods. The maximum efficacy of 92.93