Search Results (246)

Heavy metal contamination in natural waters and soils poses a significant environmental challenge, necessitating efficient and sustainable water treatment solutions. This study presents the computational design of low-density polyethylene (LDPE) films functionalized with iron oxide (Fe₃O₄) nanoparticles (NPs) for enhanced water purification applications. Composite materials containing 5%, 10%, and 15% were synthesized and characterized in terms of adsorption efficiency, surface morphology, and reusability. Advanced molecular modeling using BIOVIA Pipeline was employed to investigate charge distribution, functional group behaviour, and atomic-scale interactions between polymer chains and metal ions. The computational results revealed structure–property relationships crucial for optimizing adsorption performance and understanding geochemically driven interaction mechanisms. The LDPE/Fe₃O₄ composites demonstrated significant removal efficiency of Cu²⁺ and Ni²⁺ ions, along with favourable mechanical properties and regeneration potential. These findings highlight the synergistic role of mineral–polymer interfaces in water remediation, presenting a scalable approach to designing multifunctional polymeric materials for environmental applications. This study contributes to the growing field of polymer-based adsorbents, reinforcing their value in sustainable water treatment technologies and environmental protection efforts. Full article

Graphene oxide (GO), a derivative of graphene, has attracted significant attention in tribological applications due to its unique structural, mechanical, and chemical properties. This review highlights the influence of GO and its composites on friction and wear performance across various engineering systems. The paper explores GO’s key properties, such as its high surface area, layered morphology, and abundant functional groups. These features contribute to reduced shear resistance, tribofilm formation, and improved load-bearing capacity. A detailed analysis of GO-based composites, including polymer, metal, and ceramic matrices, reveals those small additions of GO (typically 0.1–2 wt%) result in substantial reductions in coefficient of friction and wear rate, with improvements ranging between 30–70%, depending on the application. The tribological mechanisms, including self-lubrication, dispersion, thermal stability, and interface interactions, are discussed to provide insights into performance enhancement. Furthermore, the effects of electrochemical environment, functional group modifications, and external loading conditions on GO’s tribological behavior are examined. Despite these advantages, challenges such as scalability, agglomeration, and material compatibility persist. Overall, the paper demonstrates that GO is a promising additive for advanced tribological systems, while also identifying key limitations and future research directions. Full article

M-edge X-ray absorption spectroscopy (XAS), which probes 3p→3d transitions in first-row transition metals, provides detailed insights into oxidation states, spin-states, and local electronic structure with high element and orbital specificity. Operating in the extreme ultraviolet (XUV) region, this technique provides sharp multiplet-resolved features with high sensitivity to ligand field and covalency effects. Compared to K- and L-edge XAS, M-edge spectra exhibit significantly narrower full widths at half maximum (typically 0.3–0.5 eV versus >1 eV at the L-edge and >1.5–2 eV at the K-edge), owing to longer 3p core-hole lifetimes. M-edge measurements are also more surface-sensitive due to the lower photon energy range, making them particularly well-suited for probing thin films, interfaces, and surface-bound species. The advent of tabletop high-harmonic generation (HHG) sources has enabled femtosecond time-resolved M-edge measurements, allowing direct observation of ultrafast photoinduced processes such as charge transfer and spin crossover dynamics. This review presents an overview of the fundamental principles, experimental advances, and current theoretical approaches for interpreting M-edge spectra. We further discuss a range of applications in catalysis, materials science, and coordination chemistry, highlighting the technique’s growing impact and potential for future studies. Full article

Owing to high electrical conductivity, layered structure, and abundant surface functional groups, transition metal carbides/nitrides (MXenes) have received enormous interest in the field of gas sensors at room temperature. In this work, we synthesize a heterostructured nanocomposite with indium oxide (In₂O₃) decorated on titanium carbide (Ti₃C₂T_x) nanosheets by electrostatic self-assembly and develop it for high-selectivity NO₂ gas sensing at room temperature. Self-assembly formation of multiple heterojunctions in the In₂O₃/Ti₃C₂T_x composite provide abundant NO₂ gas adsorption sites and high electron transfer activity, which is conducive to improving the gas-sensing response of the In₂O₃/Ti₃C₂T_x gas sensor. Assisted by rich adsorption sites and hetero interface, the as-fabricated In₂O₃/Ti₃C₂T_x gas sensor exhibits the highest response to NO₂ among various interference gases. Meanwhile, a detection limit of 0.3 ppm, and response/recovery time (197.62/93.84 s) is displayed at room temperature. Finally, a NO₂ sensing mechanism of In₂O₃/Ti₃C₂T_x gas sensor is constructed based on PN heterojunction enhancement and molecular adsorption. This work not only expands the gas-sensing application of MXenes, but also demonstrates an avenue for the rational design and construction of NO₂-sensing materials. Full article

By applying different heat treatment processes (furnace cooling, air cooling, and water cooling), the stress–strain behavior of the localized interfacial region in weathering steel–stainless steel clad plates was investigated using nanoindentation, along with an analysis of interfacial microstructure formation and strengthening mechanisms. The results show that samples in the as-rolled (R), furnace-cooled (FC), air-cooled (AC), and water-cooled (WC) conditions exhibit distinct interfacial morphologies and local mechanical properties. A well-defined interfacial layer forms between the base and cladding materials, where a high density of dislocations, grain boundaries, precipitates, and nanoscale oxides significantly enhances interfacial strength, resulting in a yield strength (R_p0.2) much higher than that of either adjacent metal. Across the transition from weathering steel to stainless steel, the interfacial region consists of ferrite—interfacial layer—“new austenite”—stainless steel austenite. Its formation is predominantly governed by element diffusion, which is strongly influenced by the applied heat treatment. Variations in diffusion behavior significantly affect the microstructural evolution of the dual-phase transition zone at the interface, thereby altering the local mechanical response. Full article

Graphitic carbon nitride (g-C₃N₄) is emerging as one of the most promising non-metallic semiconductors for the degradation of pollutants in water by photocatalytic processes. Its exceptional reduction–oxidation (redox) potentials and adequate band gap of approximately 2.7 eV give it the ability to absorb in the visible light range. However, the characteristic sensitivity to light absorption is limited, leading to rapid recombination of electron–hole pairs. Therefore, different strategies have been explored to optimize this charge separation, among which the formation of heterostructures based on g-C₃N₄ is highlighted. This review addresses recent advances in photocatalysis mediated by g-C₃N₄ heterostructures, considering the synthesis methods enabling the optimization of the morphology and active interface of these materials. Next, the mechanisms of charge transfer are discussed in detail, with special emphasis on type II, type S, and type Z classifications and their influence on the efficiency of photodegradation. Subsequently, the progress in the application of these photocatalysts for the degradation of water pollutants, such as toxic organic dyes, pharmaceutical pollutants, pesticides, and per- and polyfluoroalkyl substances (PFAS), are analyzed, highlighting both experimental advances and remaining challenges. Finally, future perspectives oriented towards the optimization of heterostructures, the efficiency of synthesis methods, and the practical application of these in photocatalytic processes for environmental remediation. Full article

This study investigates the application of additive manufacturing (AM) in fabricating transverse thermoelectric (TTE) composites, demonstrating the feasibility of this methodology for TTE material synthesis. Zinc oxide (ZnO), a wide-bandgap semiconductor with moderate thermoelectric performance, and copper (Cu), a highly conductive metal, were selected as base materials. These were formulated into stable paste-like feedstocks for direct ink writing (DIW). A custom dual-nozzle 3D printer was developed to precisely deposit these materials in pre-designed architectures. The resulting structures exhibited measurable transverse Seebeck effects. Unlike prior TE research primarily focused on longitudinal configurations, this work demonstrates a novel AM-enabled strategy that integrates directional compositional anisotropy, embedded metal–semiconductor interfaces, and scalable multi-material printing to realize TTE behavior. The approach offers a cost-effective and programmable pathway toward next-generation energy harvesting and thermal management systems. Full article

The rational design of photoanode materials is pivotal for advancing photoelectrochemical (PEC) water splitting toward sustainable hydrogen production. This review highlights recent progress in the machine learning (ML)-assisted development of nanostructured metal oxide photoanodes, focusing on bridging materials discovery and device-level performance optimization. We first delineate the fundamental physicochemical criteria for efficient photoanodes, including suitable band alignment, visible-light absorption, charge carrier mobility, and electrochemical stability. Conventional strategies such as nanostructuring, elemental doping, and surface/interface engineering are critically evaluated. We then discuss the integration of ML techniques—ranging from high-throughput density functional theory (DFT)-based screening to experimental data-driven modeling—for accelerating the identification of promising oxides (e.g., BiVO₄, Fe₂O₃, WO₃) and optimizing key parameters such as dopant selection, morphology, and catalyst interfaces. Particular attention is given to surrogate modeling, Bayesian optimization, convolutional neural networks, and explainable AI approaches that enable closed-loop synthesis-experiment-ML frameworks. ML-assisted performance prediction and tandem device design are also addressed. Finally, current challenges in data standardization, model generalizability, and experimental validation are outlined, and future perspectives are proposed for integrating ML with automated platforms and physics-informed modeling to facilitate scalable PEC material development for clean energy applications. Full article

Developing novel gas-sensing materials is critical for overcoming the limitations of current metal oxide semiconductor technologies, which, despite their widely commercial use, require high operating temperatures to achieve optimal performance. In this context, integrating graphene with molecular organic layers provides a promising platform for next-generation gas-sensing materials. In this work, we systematically explore the gas-sensing properties of metal phthalocyanine/graphene (MPc/Gr) interfaces using density functional theory calculations. Specifically, we examine the role of different MPcs (FePc, CoPc, NiPc, and CuPc) and Gr doping levels (p-doped, neutral, and n-doped) in the detection of NH₃ and NO₂ molecules, used as representative electron-donor and -acceptor testing gases, respectively. Our results reveal that a p-doped Gr is necessary for NH₃ detection, while the choice of metal cation plays a crucial role in determining sensitivity, following the trend FePc/Gr > CoPc/Gr > NiPc/Gr, with CuPc/Gr exhibiting no response. Remarkably, FePc/Gr demonstrates sensitivity down to the limit of a single NH₃ molecule per FePc. Conversely, NO₂ detection is possible under both neutral and n-doped Gr, with the strongest response observed for n-doped FePc/Gr and CoPc/Gr. Crucially, we identify the d_z2 orbital of the MPc as a key factor in mediating charge transfer between the gas molecule and Gr, governing the electronic interactions that drive the sensing response. These insights provide valuable guidelines for the rational design of high-sensitivity graphene-based gas sensors. Full article

The persistent threat of heavy metal ions (e.g., Pb²⁺, Hg²⁺, Cd²⁺) in aqueous environments to human health underscores an urgent need for advanced sensing platforms capable of rapid and precise pollutant monitoring. Graphitic carbon nitride (g-C₃N₄), a metal-free polymeric semiconductor, has emerged as a revolutionary material for constructing next-generation environmental sensors due to its exceptional physicochemical properties, including tunable electronic structure, high chemical/thermal stability, large surface area, and unique optical characteristics. This review systematically explores the integration of g-C₃N₄ with functional nanomaterials (e.g., metal nanoparticles, metal oxide nanomaterials, carbonaceous materials, and conduction polymer) to engineer high-performance sensing interfaces for heavy metal detection. The structure-property relationship is critically analyzed, emphasizing how morphology engineering (nanofibers, nanosheets, and mesoporous) and surface functionalization strategies enhance sensitivity and selectivity. Advanced detection mechanisms are elucidated, including electrochemical signal amplification, and photoinduced electron transfer processes enabled by g-C₃N₄’s tailored bandgap and surface active sites. Furthermore, this review addresses challenges in real-world deployment, such as scalable nanomaterial synthesis, matrix interference mitigation, and long-term reliable detection. This work provides valuable insights for advancing g-C₃N₄-based electrochemical sensing technologies toward sustainable environmental monitoring and intelligent pollution control systems. Full article

Copper zinc tin sulfide (commonly known as CZTS) solar cells (SCs) are gaining attention as a promising technology for sustainable electricity generation owing to their cost-effectiveness, availability of materials, and environmental advantages. The goal of this study is to enhance CZTS SC performance by adding a back surface field (BSF) layer. SC capacitance simulator software (SCAPS) was used to examine three different configurations. Another option is to replace the cadmium sulfide (CdS) buffer layer with a titanium dioxide (TiO₂) layer. The results demonstrate that the reduced graphene oxide (rGO) BSF layer increases the conversion efficiency by 25.68% and significantly improves the fill factor, attributed to lowering carrier recombination and creating a quasi-ohmic contact at the interface between the metal and semiconductor. Furthermore, replacing the CdS buffer layer with TiO₂ offers potential efficiency gains and mitigates environmental concerns associated with the toxicity of CdS. The results of this investigation could enhance the efficiency and viability of CZTS SCs for future energy applications. However, it is observed that BSF layers may become less effective at elevated temperatures due to increased recombination, leading to reduced carrier lifetime. This study underlines valuable insights into optimizing CZTS SC performance through advanced material choices, highlighting the dual benefits of improved efficiency and reduced environmental impact. Full article

The thermal through-silicon-via (TTSV) has a serious thermal stress problem due to the mismatch of the coefficient of thermal expansion between the Si substrate and filler metal. At present, the thermal stress characteristics and strain mechanism of TTSV are mainly concerned with increases in temperature, and its temperature range is concentrated between 173 and 573 K. By employing finite element analysis and a device simulation method based on temperature-dependent material properties, the impact of TTSV thermal stress on metal-oxide-semiconductor field-effect transistor (MOSFET) properties is investigated under cooling down from room temperature to the ultra-low temperature (20 mK), where the magnitude of thermal stress in TTSV is closely associated with the TTSV diameter and results in significant tension near the Cu-Si interface and consequently increasing the likelihood of delamination and cracking. Considering the piezoresistive effect of the Si substrate, both the TTSV diameter and the distance between TTSV and MOSFET are found to have more pronounced effects on electron mobility along [100] crystal orientation and hole mobility along [110] crystal orientation. Applying a gate voltage of 3 V, the saturation current for the 45 nm-NMOS transistor oriented along channel [100] experiences a variation as high as 34.3%. Moreover, the TTSV with a diameter of 25 μm generates a change in MOSFET threshold voltage up to −56.65 mV at a distance as short as 20 μm. The influences exerted by the diameter and distance are consistent across carrier mobility, saturation current, and threshold voltage parameters. Full article

A thermal neutron-absorbing metal matrix composite (MMC) comprised of Al₃Hf particles in an aluminum matrix was developed to filter out thermal neutrons and create a fast flux environment for material testing in a mixed-spectrum nuclear reactor. Intermetallic Al₃Hf particles capture thermal neutrons and are embedded in a highly conductive aluminum matrix that provides conductive cooling of the heat generated due to thermal neutron capture by the hafnium. These Al₃Hf-Al MMCs were fabricated using powder metallurgy via hot pressing. The specimens were neutron-irradiated to between 1.12 and 5.38 dpa and temperatures ranging from 286 °C to 400 °C. The post-irradiation examination included microstructure characterization using transmission electron microscopy (TEM) and energy-dispersive X-ray spectroscopy. This study reports the microstructural observations of four irradiated samples and one unirradiated control sample. All the samples showed the presence of oxide at the particle–matrix interface. The irradiated specimens revealed needle-like structures that extended from the surface of the Al₃Hf particles into the Al matrix. An automated segmentation tool was implemented based on a YOLO11 computer vision-based approach to identify dislocation lines and loops in TEM images of the irradiated Al-Al₃Hf MMCs. This work provides insight into the microstructural stability of Al₃Hf-Al MMCs under irradiation, supporting their consideration as a novel neutron absorber that enables advanced spectral tailoring. Full article

Transition metal oxides (TMOs) occupy an increasing share in the search for new electrode materials for Li-Ion batteries. Despite promising electrochemical performances (up to 1000 mAh g⁻¹ in the case of conversion), these materials have poor cyclability linked primarily to hysteresis phenomena. To improve their electrochemical performance, one strategy consists of reducing the particle size. A second strategy relies on the incorporation of fluorine directly into electrode materials to limit the solid–electrolyte interface (SEI). Our study focuses on the impact of fluorination on the electrochemical performance of manganese oxide obtained by solid combustion synthesis (SCS). Two fluorinating agents were used: pure gaseous molecular fluorine F₂ and radical fluorine F^• through xenon difluoride XeF₂ decomposition. The use of F₂ results in strong fluorination localized primarily at the particle surface while XeF₂ diffuses deeper into the particle, resulting in the removal of residual carbon from the synthesis by combustion. The electrochemical performance of the oxide fluorinated with XeF₂ reaches more than 750 mAh g⁻¹ after 160 cycles, whereas that of the oxide fluorinated by F₂ barely exceeds that of the non-fluorinated oxide, less than 200 mAh g⁻¹ after 200 cycles. Full article

The adhesion between metals and polymers plays a pivotal role in numerous industrial applications, especially within the automotive and aerospace sectors, where there is a growing demand for materials that are both lightweight and durable. This study introduces an innovative technique to improve the adhesion between a metal and a polymer in hybrid structures through the synergistic use of anodization and plasma treatment. By forming a nanoporous oxide layer on aluminum surfaces, anodization enhances the interface for polymer binding. Plasma treatment further augments the surface properties by increasing the concentration of functional groups, thus allowing better polymer infiltration during the 3D printing process. Comprehensive analyses, including X-ray photoelectron spectroscopy, energy dispersive X-ray spectroscopy, and contact angle measurements confirm the substantial enhancement in the bonding strength achieved through this method. Additionally, cross-sectional analysis via focused ion-beam etching provides a detailed view of polymer integration into the treated layers. The findings suggest significant potential for these surface modification strategies to advance the development of lightweight, robust composites suitable for use in sectors such as automotive, aerospace, and consumer electronics. Full article