Search Results (17,883)

Coal serves as the primary energy source for China, with production anticipated to reach 4.76 billion tons in 2024. However, the mining process generates a significant amount of gangue, with approximately 800 million tons produced in 2023 alone. Currently, China faces substantial gangue stockpiles, characterized by a low comprehensive utilization rate that fails to meet the country’s ecological and environmental protection requirements. The environmental challenges posed by the treatment and disposal of gangue are becoming increasingly severe. This review employs bibliometric analysis and theoretical perspectives to examine the latest advancements in gangue utilization, specifically focusing on the application of computational chemistry to elucidate the structural features and interaction mechanisms of coal gangue, and to collate how these insights have been leveraged in the literature to inform its potential utilization routes. The aim is to promote the effective resource utilization of this material, and key topics discussed include evaluating the risks of spontaneous combustion associated with gangue, understanding the mechanisms governing heavy metal migration, and modifying coal byproducts to enhance both economic viability and environmental sustainability. The case studies presented in this article offer valuable insights into the gangue conversion process, contributing to the development of more efficient and eco-friendly methods. By proposing a theoretical framework, this review will support ongoing initiatives aimed at the sustainable management and utilization of coal gangue, emphasizing the critical need for continued research and development in this vital area. This review uniquely combines bibliometric analysis with computational chemistry to identify new trends and gaps in coal waste utilization, providing a roadmap for future research. Full article

Chromium–aluminum nitride (CrAlN) coatings were deposited on polished H13 tool steel substrates using direct current (DC) magnetron sputtering. The Cr/Al composition in the target was varied by inserting either four or eight chromium (Cr) plugs into cavities machined into an aluminum (Al) plate target. Nitrogen was introduced as a reactive gas to facilitate the formation of the nitride phase. Coatings were deposited at substrate bias voltages of −30 V, −50 V, and −60 V to study the combined effects of composition and ion energy on coating properties. Compositional analysis of coatings deposited at a −50 V bias revealed Cr/Al ratios of approximately 0.8 and 1.7 for the 4- and 8-plug configurations, respectively. This increase in the Cr/Al ratio led to a 2.6-fold improvement in coating hardness. Coatings produced using the eight-Cr-plug target exhibited a nearly linear increase in hardness with increasing substrate bias voltage. Cross-sectional scanning electron microscopy revealed a uniform bilayer structure consisting of an approximately 0.5 µm metal interlayer beneath a 2–3 µm CrAlN coating. Surface morphology analysis indicated the presence of coarse microdroplets in coatings with the lower Cr/Al ratio. These microdroplets were significantly suppressed in coatings with higher Cr/Al content, especially at increased bias voltages. This suppression is likely due to enhanced ion bombardment associated with the increased Cr content, attributed to Cr’s relatively higher atomic mass compared to Al. Coatings with lower hardness exhibited greater scratch resistance, likely due to the influence of residual compressive stresses. The findings highlight the critical role of both Cr/Al content and substrate bias in tailoring the tribo-mechanical performance of PVD CrAlN coatings for wear-resistant applications. Full article

Metal–organic frameworks (MOFs) have become a hot topic in various research fields nowadays. And MOF-derived metal oxides prepared by the sacrificial template method have been widely applied as catalysts for pollutant removal. Accordingly, we prepared a series of MOF-derived MnO_x catalysts with diverse morphologies (rod-like, flower-like, slab-like) via the pyrolysis of MOF precursors, and the as-prepared MnO_x catalysts demonstrated superior performance compared to the one prepared using the co-precipitation method. MnO_x-II, with a flower-like structure, exhibited excellent activity for formaldehyde (HCHO) catalytic ozonation at room temperature, reaching complete HCHO conversion at O₃/HCHO of 1.5 and more than 90% CO₂ selectivity at an O₃/HCHO ratio of 2.5. On the basis of various characterization methods, it was clarified that the enhanced catalytic performance of MnO_x-II benefited from its larger BET surface area, abundant oxygen vacancies, better redox ability at lower temperature, and more Lewis acid sites. The H₂O resistance and stability tests were also conducted. Furthermore, DFT calculations substantiated the enhanced adsorption of HCHO and O₃ on oxygen vacancies, while in–situ DRIFTS measurements elucidated the degradation pathway of HCHO during catalytic ozonation through detected intermediates. Full article

To our knowledge, no magnetic B2 phase in the Al–Mn system of near-equiatomic compositions has been reported so far. Here, we investigate the structural and magnetic characteristics of Al₄₅Mn_41.8X_13.2 (X = Fe, Co or Ni) alloys. We demonstrate that adding 13.2 atomic percent magnetic 3d metal to AlMn stabilizes a ferromagnetic B2 structure, where Al and X occupy different sublattices. We employ density functional theory calculations and experimental characterizations to underscore the role of the late 3d metals for the phase stability of the quasi-ordered ternary systems. We show that these alloys possess large local magnetic moments primarily due to Mn atoms partitioned to the Al-free sublattice. The revealed magneto-chemical effect opens alternative routes for tailoring the magnetic properties of B2 intermetallic compounds for various magnetic applications. Full article

Reactions of the angular 4,4′-oxybis[N-(pyridin-3-ylmethyl)benzamide] (L) with dicarboxylic acids and transition metal salts afforded non-entangled {[Cd(L)(1,3-BDC)(H₂O)]∙2H₂O}_n (1,3-BDC = 1,3-benzenedicarboxylic acid), 1; {[Cd(L)(1,4-HBDC)(1,4-BDC)_0.5]∙2H₂O}_n (1,4-BDC = 1,4-benzenedicarboxylic acid), 2; {[Cu₂(L)₂(1,3-BDC)₂]∙1.5H₂O}_n, 3; {[Ni(L)(1,3-BDC)(H₂O)]∙2H₂O}_n, 4; {[Zn(L)(1,3-BDC)]∙4H₂O}_n, 5; {[Zn(L)(1,4-BDC)]∙2H₂O}_n, 6; and [Cd₃(L)₂(1,4-BDC)₃]_n, 7, which have been structurally characterized by using single-crystal X-ray diffraction. Complexes 1–5 and 7 are 2D layers, giving (6⁴·8·10)(6)-2,4L3, (4²·8²·10²)(4²·8⁴)₂(4)₂, (4·5·6)(4·5⁵·6³·7)-3,5L66, (6⁴·8·10)(6)-2,4L3, interdigitated (8⁴·12²)(8)₂-2,4L2 and (3⁶·4⁶·5³)-hxl topologies, respectively, and 6 is a 1D chain with the (4³·6²·8)(4)-2,4C3 topology. The factors that govern the structures of 1–7 are discussed and the thermal properties of 1–7 and the luminescent properties of complexes 1, 2, 5 and 6 are investigated. The stabilities of complexes 1 and 5 toward the detection of Fe³⁺ ions are also evaluated. Full article

Nanotechnologies bring a rapid paradigm shift in hard and soft bone tissue regeneration (BTR) through unprecedented control over the nanoscale structures and chemistry of biocompatible materials to regenerate the intricate architecture and functional adaptability of bone. This review focuses on the transformative analyses and prospects of current and next-generation nanomaterials in designing bioactive bone scaffolds, emphasizing hierarchical architecture, mechanical resilience, and regenerative precision. Mainly, this review elucidated the innovative findings, new capabilities, unmet challenges, and possible future opportunities associated with biocompatible inorganic ceramics (e.g., phosphates, metallic oxides) and the United States Food and Drug Administration (USFDA) approved synthetic polymers, including their nanoscale structures. Furthermore, this review demonstrates the newly available approaches for achieving customized standard porosity, mechanical strengths, and accelerated bioactivity to construct an optimized nanomaterial-oriented scaffold. Numerous strategies including three-dimensional bioprinting, electro-spinning techniques and meticulous nanomaterials (NMs) fabrication are well established to achieve radical scientific precision in BTR engineering. The contemporary research is unceasingly decoding the pathways for spatial and temporal release of osteoinductive agents to enhance targeted therapy and prompt healing processes. Additionally, successful material design and integration of an osteoinductive and osteoconductive agents with the blend of contemporary technologies will bring radical success in this field. Furthermore, machine learning (ML) and artificial intelligence (AI) can further decode the current complexities of material design for BTR, notwithstanding the fact that these methods call for an in-depth understanding of bone composition, relationships and impacts on biochemical processes, distribution of stem cells on the matrix, and functionalization strategies of NMs for better scaffold development. Overall, this review integrated important technological progress with ethical considerations, aiming for a future where nanotechnology-facilitated bone regeneration is boosted by enhanced functionality, safety, inclusivity, and long-term environmental responsibility. Therefore, the assimilation of a specialized research design, while upholding ethical standards, will elucidate the challenge and questions we are presently encountering. Full article

In this study, we present a comprehensive theoretical analysis of modifications in the physical and chemical properties of MoSe₂ upon the introduction of substitutional transition metal impurities, specifically, Ti, V, Cr, Fe, Co, Ni, Cu, W, Pd, and Pt. Wet systematically calculated the adsorption enthalpies for various representative analytes, including O₂, H₂, CO, CO₂, H₂O, NO₂, formaldehyde, and ethanol, and further evaluated their free energies across a range of temperatures. By employing the formula for probabilities, we accounted for the competition among molecules for active adsorption sites during simultaneous adsorption events. Our findings underscore the importance of integrating temperature effects and competitive adsorption dynamics to predict the performance of highly selective sensors accurately. Additionally, we investigated the influence of temperature and analyte concentration on sensor performance by analyzing the saturation of active sites for specific scenarios using Langmuir sorption theory. Building on our calculated adsorption energies, we screened the catalytic potential of doped MoSe₂ for CO₂-to-methanol conversion reactions. This paper also examines the correlations between the electronic structure of active sites and their associated sensing and catalytic capabilities, offering insights that can inform the design of advanced materials for sensors and catalytic applications. Full article

Wild edible mushrooms are increasingly recognised for their nutritional and therapeutic potential, owing to their richness in bioactive compounds and antioxidant properties. This study assessed the chemical composition, antioxidant capacity, and bioaccumulation of heavy metals (Cd, Pb, Ni) in Boletus edulis, Imleria badia, and Leccinum scabrum collected from two forested regions of north-western Poland differing in anthropogenic influence and soil characteristics. The analysis encompassed structural polysaccharides (β- and α-glucans, chitin), carotenoids, L-ascorbic acid, phenolic and organic acids. B. edulis exhibited the highest β-glucan and lycopene contents, but also the greatest cadmium accumulation. I. badia was distinguished by elevated ascorbic and citric acid levels and the strongest DPPH radical scavenging activity, while L. scabrum showed the highest ABTS and FRAP antioxidant capacities and accumulated quinic acid and catechin. Principal component analysis indicated strong correlations between antioxidant activity and phenolic acids, while cadmium levels were inversely associated with antioxidant potential and positively correlated with chitin. Although all metal concentrations remained within EU food safety limits, B. edulis showed consistent cadmium bioaccumulation. From a practical perspective, the results highlight the importance of species selection and sourcing location when considering wild mushrooms for consumption or processing, particularly in the context of nutritional value and contaminant load. Importantly, regular or excessive consumption of B. edulis may result in exceeding the tolerable weekly intake (TWI) levels for cadmium and nickel, which warrants particular attention from a food safety perspective. These findings underscore the influence of species-specific traits and environmental conditions on mushroom biochemical profiles and support their potential as functional foods, provided that metal contents are adequately monitored. Full article

The increasing use of pharmaceutically active compounds (PhACs), endocrine-disrupting compounds (EDCs), and personal care products (PCPs) has led to the widespread presence of organic micropollutants (OMPs) in aquatic environments, posing a significant global challenge for environmental conservation. In recent years, advanced materials-based nanofiltration (NF) technologies have emerged as a promising solution for water and wastewater treatment. This review begins by examining the sources of OMPs, as well as the risk of OMPs. Subsequently, the key criteria of NF membranes for OMPs are discussed, with a focus on the roles of pore size, charge property, molecular interaction, and hydrophilicity in the separation performance. Against that background, this review summarizes and analyzes recent advancements in materials such as metal organic frameworks (MOFs), covalent organic frameworks (COFs), graphene oxide (GO), MXenes, hybrid materials, and environmentally friendly materials. It highlights the porous nature and structural diversity of organic framework materials, the advantage of inorganic layered materials in forming controllable nanochannels through stacking, the synergistic effects of hybrid materials, and the importance of green materials. Finally, the challenges related to the performance optimization, scalable fabrication, environmental sustainability, and complex separation of advanced materials-based membranes for OMP removal are discussed, along with future research directions and potential breakthroughs. Full article

Although cemented carbides have been manufactured by the powder metallurgy (P/M) technology for over a century now, systematic developmental efforts are still underway. In the present study, tool life improvements in metal grooving applications are the key objective. Four PVD-coated cemented carbides compositions, dedicated to groove steel, stainless steel, cast iron, and aluminium alloys, have been newly designed, along with their manufacturing conditions. Physical, mechanical and chemical characteristics—such as sintered density, modulus of elasticity, hardness, fracture toughness, WC grain size, and the chemical composition of the substrate material, as well as the chemical composition, microhardness, structure, and thickness of the coatings—have been studied. A series of grooving tests have also been conducted to assess whether modifications to the thus far marketed tool materials, tool geometries, and coatings can improve cutting performance. In order to compare the laboratory and application properties of the investigated materials with currently produced by reputable companies, commercial inserts have also been tested. The experimental results obtained indicate that the newly developed grooving inserts exhibit excellent microstructural characteristics, high hardness, fracture toughness, and wear resistance and that they show slightly longer tool life compared to the commercial ones. Full article

This study aims to evaluate eco-innovative solutions in the fertilizer industry that allow for waste valorization in the context of a resource-efficient circular economy. A comprehensive reuse strategy was developed for low-rank peat and post-cultivation horticultural mineral wool, involving the extraction of valuable humic substances from peat and residual nutrients from used mineral wool, followed by the use of both post-extraction residues to produce organic–mineral substrates. The resulting products/semifinished products were characterized in terms of their composition and properties, which met the requirements necessary to obtain the admission of this type of product to the market in accordance with the Regulation of the Minister for Agriculture and Rural Development of 18 June 2008 on the implementation of certain provisions of the Act on fertilizers and fertilization (Journal of Laws No 119, item 765). Elemental analysis, FTIR spectroscopy, and solid-state CP-MAS ¹³C NMR spectroscopy suggest that post-extraction peat has a relatively condensed structure with a high C content (47.4%) and a reduced O/C atomic ratio and is rich in alkyl-like matter (63.2%) but devoid of some functional groups in favor of extracted fulvic acids. Therefore, it remains a valuable organic biowaste, which, in combination with post-extraction waste mineral wool in a ratio of 60:40 and possibly the addition of mineral nutrients, allows us to obtain a completely new substrate with a bulk density of 264 g/m³, a salinity of 7.8 g/dm³ and a pH of 5.3, with an appropriate content of heavy metals and with no impurities, meeting the requirements of this type of product. A liquid fertilizer based on an extract containing previously recovered nutrients also meets the criteria in terms of quality and content of impurities and can potentially be used as a fertilizing product suitable for agricultural crops. This study demonstrates a feasible pathway for transforming specific waste streams into valuable agricultural inputs, contributing to environmental protection and sustainable production. The production of a new liquid fertilizer using nutrients recovered from post-cultivation mineral wool and the preparation of an organic–mineral substrate using post-extraction solid residue is a rational strategy for recycling hard-to-biodegrade end-of-life products. Full article

The complex system of high-entropy materials makes it challenging to reveal the specific function of each site for oxygen evolution reaction (OER). Here, with nickel foam (NF) as the substrate, FeCoNiCrMo/NF is designed to be prepared by metal–organic frameworks (MOF) as a precursor under an argon atmosphere. XRD analysis confirms that it retains a partial MOF crystal structure (characteristic peak at 2θ = 11.8°) with amorphous carbon (peaks at 22° and 48°). SEM-EDS mapping and XPS demonstrate uniform distribution of Fe, Co, Ni, Cr, and Mo with a molar ratio of 27:24:30:11:9. Electrochemical test results show that FeCoNiCrMo/NF has excellent OER characteristics compared with other reference prepared samples. FeCoNiCrMo/NF has an overpotential of 285 mV at 100 mA cm⁻² and performs continuously for 100 h without significant decline. The OER mechanism of FeCoNiCrMo/NF further reveal that Co and Ni are true active sites, and the dissolution of Cr and Mo promote the conversion of active sites into MOOH following the lattice oxygen mechanism (LOM). The precipitation–dissolution equilibrium of Fe also plays an important role in the OER process. The study of different reaction sites in complex systems points the way to designing efficient and robust catalysts. Full article

Polymerase-coupled nanopore sequencing requires DNA polymerases with strong strand displacement activity and high processivity to sustain continuous signal generation. In this study, we characterized two novel B family DNA polymerases, SRHS and BBum, isolated from Bacillus phages SRT01hs and BeachBum, respectively. Both enzymes exhibited robust strand displacement, 3′→5′ exonuclease activity, and maintained processivity under diverse reaction conditions, including across a broad temperature range (10–45 °C) and in the presence of multiple divalent metal cofactors (Mg²⁺, Mn²⁺, Fe²⁺), comparable to the well-characterized Phi29 polymerase. Through biochemical analysis of mutants designed using AlphaFold3-predicted structural models, we identified key residues (G96, M97, D486 in SRHS; S97, M98, A493 in BBum) that modulated exonuclease activity, substrate specificity and metal ion utilization. Engineered variants SRHS_F and BBum_Pro_L efficiently incorporated unnatural nucleotides in the presence of Mg²⁺—a function not observed in Phi29 and other wild-type strand-displacing B family polymerases. These combined biochemical features highlight SRHS and BBum as promising enzymatic scaffolds for nanopore-based long-read sequencing platforms. Full article

Experimental and simulation analysis was conducted on the effects of 532 nm nanosecond laser-induced thermal damage on the front-side illuminated CMOS detector. The study examined CMOS detector output images at different stages of damage, including point damage, line damage, and complete failure, and correlated these with microscopic structural changes observed through optical and scanning electron microscopy. A finite element model was used to study the thermal–mechanical coupling effect during laser irradiation. The results indicated that at a laser energy density of 78.9 mJ/cm², localized melting occurs within photosensitive units in the epitaxial layer, manifesting as an irreversible white bright spot appearing in the detector output image (point damage). When the energy density is further increased to 241.9 mJ/cm², metal routings across multiple pixel units melt, resulting in horizontal and vertical black lines in the output image (line damage). Upon reaching 2005.4 mJ/cm², the entire sensor area failed to output any valid image due to thermal stress-induced delamination of the silicon dioxide insulation layer, with cracks propagating to the metal routing and epitaxial layers, ultimately causing structural deformation and device failure (complete failure). Full article

This study presents the synthesis and physicochemical characterization of coordination compounds formed between chrysin, a natural flavonoid, and transition metal ions: Mn(II), Co(II), and Zn(II). The complexes were obtained under mildly basic conditions and analyzed using elemental analysis, thermogravimetric analysis (TGA), silver-assisted laser desorption/ionization mass spectrometry (SALDI-MS), FT-IR spectroscopy, and ¹H NMR. The spectroscopic data confirm that chrysin coordinates as a bidentate ligand through the 5-hydroxyl and 4-carbonyl groups, with structural differences depending on the metal ion involved. The mass spectrometry results revealed distinct stoichiometries: 1:2 metal-to-ligand ratios for Mn(II) and Co(II), and 1:1 for Zn(II), with additional hydroxide coordination. Biological assays demonstrated that Co(II) and Mn(II) complexes exhibit enhanced antibacterial and anti-biofilm activity compared to free chrysin, particularly against drug-resistant Staphylococcus epidermidis, whereas the Zn(II) complex showed negligible biological activity. Full article