Search Results (1,667)

The demand for high-energy-density and fast-charging solid-state lithium metal batteries (SSLMBs) often subjects practical devices to internal thermal loads, making high-temperature operation a common operational condition rather than an isolated scenario. To address the interfacial degradation and dendrite growth accelerated by such thermomechanical stresses, we developed a composite gel electrolyte (CGE) by incorporating an optimal concentration of active Li_6.4La₃Zr_1.4Ta_0.6O₁₂ (LLZTO) into a fluoropolymer network. The abundant Lewis acidic sites on the LLZTO surfaces promote competitive solvation decoupling by interacting with anions, thereby modulating the primary solvation sheath of Li⁺. This localized modulation lowers the lithium-ion migration activation energy to 0.248 eV and facilitates a dual-interfacial passivation mechanism. Specifically, a rigid, inorganic-rich solid electrolyte interphase (SEI) forms to suppress morphological instability at the lithium anode, while an organic-dominated cathode electrolyte interphase (CEI) enhances the oxidative stability up to 4.3 V. As a result, symmetric cells demonstrate stable electrodeposition for over 450 h at 80 °C and 0.5 mA cm⁻². Furthermore, NCM811/Li full cells utilizing this CGEs exhibit significantly improved thermal resilience and cycling stability. Full article

To overcome the low thermal conductivity and flow channel clogging inherent in traditional phase change materials (PCMs) for immersion cooling, this study develops a novel oil-based phase change emulsion (PCE) integrating high thermal transport with adaptive rheological behavior. A liquid thermal conductivity enhancer was synthesized by modifying epoxidized soybean oil with LiTFSI and blending it with a synthetic ester to form a dielectric base fluid. A mid-to-low-temperature PCM (Span65) was then incorporated via surfactant-free ultrasonic emulsification. The resulting PCE exhibits a tunable phase-change window (25~40 °C) driven by interfacial confinement effects and a multiscale lamellar network. It achieves significantly enhanced thermal conductivity (15% increase over base oil) while maintaining excellent electrical insulation (<10⁻⁹ S/cm). Rheologically, the emulsion transitions from shear-thinning in the solid state to near-Newtonian in the liquid state, optimizing both suspension stability and pumping efficiency. This work establishes a strategy for designing high-performance, safe, and energy-efficient dielectric coolants, offering a robust solution for next-generation electronic and battery thermal management systems. Full article

Industrial-scale Anaerobic Digestion (AD) is a key technology for the energy recovery of agro-industrial and municipal waste and for the mitigation of greenhouse gas emissions; however, the actual operational performance of industrial biodigesters continues to show significant discrepancies with respect to the theoretical values reported in the scientific literature. In this context, there is still a lack of systematic analysis to identify which operating parameters are consistently monitored in industrial settings and which remain insufficiently explored, particularly those that describe the overall state of the digestion environment. To address this gap, a systematic literature review was conducted in the Scopus database for the period 2000–2026, complemented by a bibliometric analysis using VOSviewer software v1.6.18. 3. After applying inclusion criteria focused exclusively on industrial-scale and pilot systems, 1327 documents corresponding to the category of operating parameters were selected and analyzed using keyword co-occurrence networks and evaluation of occurrence frequencies and total link intensities. The analysis shows a marked concentration of the literature on a small set of classic parameters, highlighting pH (154 occurrences, 3667 link intensities), temperature (147 occurrences, 3255 link intensities), and ammonia (131 occurrences, 2824 link intensities) as the most recurrent variables in the industrial operation of anaerobic digesters. Complementarily, parameters such as chemical oxygen demand, total and volatile solids, and hydrogen sulfide have progressively increased their presence since 2015, mainly associated with effluent quality assessment, nutrient recovery, and overall process sustainability. In contrast, variables that integrate the state of the environment, such as electrical conductivity, oxidation-reduction potential, and the rheological properties of digestate, appear in less than $5\%$ of the studies analyzed, despite their ability to integrate information on stability, buffer capacity, and overall operating conditions. Taken together, these findings highlight an imbalance between the intensive use of traditional parameters and the limited incorporation of integrative indicators in industrial monitoring, suggesting that their systematic inclusion, together with the development of soft sensors and predictive models, could contribute to improving operational control and reducing the gap between the theoretical performance and actual behavior of industrial biodigesters. Full article

This work reports the isolation and structural characterization of 1-(2-aminophenyl)-3-(4-pyridyl)-3-hydroxy-1-propanone (1), a β-hydroxyketone intermediate that crystallized unexpectedly during the base-catalyzed aldol condensation of 2-aminoacetophenone with pyridine-4-carbaldehyde, a reaction intended to afford the corresponding pyridyl chalcone (2). The formation of (1) highlights the sensitivity of Claisen–Schmidt reactions to the electronic and steric features of the substrates and to the applied reaction conditions. Single-crystal X-ray diffraction unambiguously confirmed the molecular structure of (1), revealing a hydrogen-bonding network involving the amino, carbonyl, and β-hydroxyl functionalities. These interactions contribute to the solid-state stabilization of the β-hydroxyketone and hinder its dehydration to chalcone (2). The present results provide experimental insight into the mechanistic landscape of aldol condensations and emphasize the relevance of isolable intermediates as structurally defined precursors for further synthetic transformations. Full article

Diffusion-controlled processes exert an indispensable influence on the thermal processing and microstructural homogenization of β-titanium alloys containing multiple β-stabilizing elements. However, credible multicomponent diffusion kinetic data corresponding to the β-phase within the Ti–Zr–Ta ternary system remain inadequate. In this work, diffusion characteristics within the β single-phase domain of the Ti–Zr–Ta system were investigated using solid-state diffusion couples combined with a numerical inverse method. Twelve diffusion couples in total were synthesized and subjected to annealing treatments at 1373, 1423, and 1473 K, with the corresponding composition–distance distributions quantified by electron probe microanalysis (EPMA). The composition-dependent main interdiffusion coefficients were measured via the numerical inverse method embedded in the HitDIC computational platform, while the atomic mobility parameters corresponding to the β-phase were refined to replicate the experimental concentration distributions and diffusion trajectories across the studied temperature and composition intervals. The results reveal pronounced temperature and composition dependence of the main interdiffusion coefficients, and the diffusion rate of Zr is faster than that of Ta in the β phase. Full article

We report a straightforward and versatile synthetic route to pyridinium-fused 1,3-selenazoles via the electrophilic cyclization of 2-pyridylselenyl chloride with alkynes. The reaction proceeds efficiently under mild conditions with representative terminal and internal alkynes. While the cyclization exhibits high regioselectivity favoring the 3-substituted isomer for most substrates, reactions with 2-pyridyl- and 2-quinolylacetylenes yield regioisomeric mixtures. DFT calculations rationalize this divergence, revealing a competition between kinetic and thermodynamic control; the 3-isomer is kinetically favored, while the 2-isomer is thermodynamically stabilized by an ancillary chalcogen bond between the selenium atom and the pyridine nitrogen of the alkyne substituent. Molecular structures were confirmed by single-crystal X-ray diffraction, and the non-covalent interactions governing supramolecular assembly in the solid state were rigorously analyzed using MEP surfaces, the QTAIM, and NBO analysis. Antifungal evaluation identified several compounds with notable activity against phytopathogenic fungi, highlighting the potential of this novel heterocyclic scaffold in agrochemical applications. Full article

Magnetoelectric (ME) materials that exhibit simultaneous coupling between electric polarization and magnetization have attracted significant attention due to their potential technological applications in the emerging generation of multifunctional devices. In this research, Ba_0.85Ca_0.15Ti_0.92Zr_0.08O₃-CoFe₂O₄:x (x = 0.1, 0.2, 0.3% mol) composites were synthesized using solid-state and sol–gel combustion chemical methods to elucidate their ME coupling at ultra-low concentrations of the magnetic phase. Rietveld refinement and Raman spectroscopy results confirm a shift in the morphotropic phase boundary (MPB), evidenced by an increase in the tetragonal phase relative to the orthorhombic structure. High stability of the P4mm and Amm2 symmetries is reached at 1300 °C without diffusion of Fe and Co into the octahedral site. At this temperature, the CoFe₂O₄ spinel structure remains stable without secondary phases. The orthorhombic phase fraction decreases from 55% to 37% as the magnetic phase fraction increases, driven by stress and constraint rather than ionic interactions alone. The Curie temperature decreases from 99 to 90 °C, attributed to the grain-size reduction effect rather than structural disorder. The dielectric permittivity (ε_r) reaches an absolute value of 5070 and progressively decreases with increasing magnetic saturation. An increase in compressive residual stress is observed, which ensures the mechanical stability of the electroceramics. Magnetoelectric (ME) coupling, evaluated through measurements of electric polarization as a function of the magnetic field, shows an increase from 3.8 to 4.9 μC/cm² under a magnetic field of 50 Oe. The composites with x = 0.2 and 0.3 mol% exhibit potential for applications in fast-switching magnetoelectric devices and magnetic field sensors. Full article

Ammonia has emerged as a strategically advantageous hydrogen carrier; however, its efficient decomposition using conventional solid catalysts remains technically challenging from an industrial standpoint, particularly in terms of long-term stability and large-scale implementation. In this study, we propose a strategy for ammonia cracking by utilizing Sn-based molten metal alloys in a bubble column reactor, which provides a sintering-resistant and thermally efficient catalytic platform. Among various candidate transition metals, the Sn-Co alloy exhibited the most superior catalytic performance, demonstrating a significant reduction in the apparent activation energy to 52.6 kJ/mol. To the best of our knowledge, this study provides the first experimental evidence of the catalytic role of molten metals in the ammonia decomposition process. Structural characterization confirmed that the molten alloy maintains its metallic state without the formation of nitrides, verifying the function of the molten metal as an active catalyst rather than a sacrificial reagent. This work offers a new catalytic approach that addresses the requirements for the commercialization of ammonia cracking through improved scalability and chemical durability. Full article

Hollow graphitic nanoshells (HGSs) are widely investigated as battery materials because their conductive shells and internal voids can simultaneously influence ion transport, electron percolation, and mechanical stress accommodation. Yet, the field remains largely morphology-driven, with performance often attributed generically to “hollowness” rather than to structural parameters. This review examines HGSs from a parameter-oriented perspective. It highlights key structural features, including graphitization degree, shell thickness, cavity size, pore architecture, and defect or dopant chemistry. These features collectively shape electrochemical behavior. We discuss how these features influence transport kinetics, interphase stability, volumetric efficiency, and mechanical resilience across insertion, metal anode, multivalent, solid-state, and halogen chemistries. Major synthesis approaches, including hard-templated, soft-templated, self-templated, and biomass-derived routes, are evaluated based on the structural control they provide and the influence of synthesis conditions on shell architecture, graphitic ordering, and pore structure. Special attention is given to how these structural features develop during processing and how they affect ion accessibility, conductivity, and stability. Finally, we outline a shift toward quantitative, parameter-driven engineering supported by operando diagnostics, electrode-level modeling, and standardized reporting. HGSs will only achieve practical relevance when structural optimization extends beyond particle morphology to transport uniformity, interfacial stability, network connectivity, and life-cycle responsibility. Full article

Three new Mn(II) complexes with imidazo[1,2-a]pyridine derivatives were synthesized and structurally characterized in a solid state by single crystal X-ray diffraction, FT-IR and Raman spectroscopy, and thermal analyses. The investigated compounds include [Mn(3-Climpy)₂Cl₂(MeOH)₂] (1), [Mn(3-Brimpy)₂Cl₂(MeOH)₂] (2), and a rare double chloro-bridged coordination polymer [Mn(impy)₂Cl₂]_n (3). Spectroscopic studies were used to assess their potential stability in DMEM (Dulbecco’s Modified Eagle Medium), and encapsulation in Pluronic P-123 micelles improved their solubility in aqueous solution, as well as cellular uptake and selectivity. Biological evaluation revealed negligible cytotoxicity against most cancer and control cell lines, but unexpectedly high activity against pancreatic adenocarcinoma (PANC-1), exceeding that of cisplatin. Complex 2, bearing a bromine substituent in the imidazole ring, showed the strongest effects, correlating with enhanced intracellular accumulation, reactive oxygen species (ROS) generation, and mitochondrial membrane potential disruption. Molecular docking and protein binding assays demonstrated moderate affinity toward human serum albumin (HSA) and transferrin, whereas DNA interaction was weak and non-damaging. These results highlight the structure–activity relationship of Mn(II) imidazo[1,2-a]pyridine complexes and support their potential as targeted redox-active agents against pancreatic cancer, with polymeric encapsulation providing an effective strategy to enhance biological performance. Full article

Gel polymer electrolytes (GPEs) typically suffer from sluggish kinetics and interfacial instability at elevated temperatures and high voltages. Herein, 3-(trifluoromethyl)-1H-1,2,4-triazole (TTA) is employed to construct an ultrathin (~25 μm), robust, and homogeneous GPE. TTA acts as a molecular bridge, significantly improving compatibility between the PVDF-HFP (Poly(vinylidene fluoride-co-hexafluoropropylene)) matrix and LLZTO (Li_6.4La₃Zr_1.4Ta_0.6O₁₂) fillers to create continuous ion-conducting pathways. Consequently, the TTA-GPEs exhibits high ionic conductivity (0.267 mS cm⁻¹ at room temperature), low activation energy (0.181 eV), and an increased lithium-ion transference number (0.425). Advanced surface analysis reveals that TTA preferentially reacts to form a dense, gradient hierarchical interphase (solid electrolyte interphase/cathode electrolyte interphase, SEI/CEI) enriched with inorganic species (LiF, Li₃N, and Li₂S) on the inner side. This architecture suppresses parasitic reactions and lithium dendrite growth. Accordingly, NCM811(LiNi_0.8Co_0.1Mn_0.1O₂)//Li batteries with TTA-GPEs demonstrate stable cycling at 80 °C and 1C, retaining 57.68% capacity after 125 cycles—significantly outperforming benchmarks. This study offers a molecular engineering strategy to simultaneously optimize bulk transport and interfacial stability for high-energy-density solid-state batteries. Full article

The photocycloaddition (PCA) of chalcones represents an important reaction pathway for accessing substituted cyclobutanes, which is a molecular framework with utility in synthetic chemistry, materials science, and medicine. In the past, our group has demonstrated the utility of the large cavity of γ-CD as a container for encapsulating two photo reactants for directing the PCA of several classes of aryl alkenes with high stereo- and regioselectivity: the cavitand-mediated photodimerization (CMP) approach. The CMP of chalcones reported in this work further demonstrates the effectiveness of this approach as high yields of dimers were observed in the photoreactions, while they were non-reactive in the solid state and yielded only the isomerization product in homogeneous media. The γ-CD CMP of chalcones yielded predominantly dimerized products in very good to high yields (>70%), composed of a mixture of three dimers in different proportions with syn HH as the major product. Computational analysis of the ground state complex structures revealed a strong correlation between the stability of the complex and predominance of the stereoisomer in the mixture. Further insights were deduced from temperature-dependence studies, which showed a shift in dimer selectivity tending towards a single stereoisomer. Full article

Water electrolysis is a key technology for sustainable hydrogen production and a cornerstone of future low-carbon energy systems. However, large-scale deployment is constrained not only by efficiency and cost, but increasingly by the sustainability and availability of materials used in electrocatalysts and membranes. This review provides a materials-centric assessment of state-of-the-art and emerging electrocatalysts for alkaline (AEL), proton exchange membrane (PEM), and solid oxide electrolysis (SOEC) technologies, emphasizing the interdependence of performance, durability, cost, and sustainability. Electrocatalyst activity and stability are linked to cell- and stack-level efficiency, energy demand, and the levelized cost of hydrogen. Life cycle assessment (LCA) and resource criticality analyses are integrated to quantify environmental impacts, supply risks, and recycling potential of key materials, including platinum group metals, nickel, rare earth elements, and ceramic oxides. Particular attention is given to recycling and circularity strategies, which are essential for mitigating material scarcity and reducing upstream emissions, especially in PEM electrolyzers. Emerging catalyst concepts such as single-atom catalysts, high-entropy alloys, and noble-metal-free systems are discussed as promising pathways to reduce critical material dependence. The review concludes by highlighting the need for integrated material–technology–system approaches to enable efficient, scalable, and truly sustainable hydrogen production. Full article

The development of lightweight materials with high and reversible hydrogen storage capacity remains a key materials design challenge. Here, we investigate pristine and Ti-decorated C₃B₂ quantum dots using DFT, DLPNO-CCSD(T), and statistical thermodynamics. Pristine C₃B₂ strongly chemisorbs H₂ (E_ads = −0.93 eV), while Ti decoration moderates the interaction to a reversible regime (E_ads = −0.39 eV) through a balanced Kubas-type mechanism. Structural analysis shows that the Ti center becomes saturated at approximately five H₂ molecules via Kubas-type coordination, while additional hydrogen molecules are stabilized in the vicinity of the Ti–C₃B₂ framework through cooperative interactions. Sequential adsorption shows that up to 20 H₂ molecules can be stored per Ti–C₃B₂ unit. Thermodynamic and kinetic analyses reveal moderate desorption temperatures (≈322–366 K) and ultrafast release times, ensuring efficient cycling. Under realistic operating conditions (30/3 atm; 298/373 K), Ti–C₃B₂ achieves a reversible capacity of 20.10 wt%, surpassing DOE targets. These results highlight Ti-decorated C₃B₂ quantum dots as a promising, design-tunable platform for next-generation solid-state hydrogen storage. Full article

In this study, density functional theory (DFT) within the generalized gradient approximation (GGA) is employed to investigate the structural, electronic, mechanical, and thermoelectric properties of perovskite hydrides XZrH₃ (X = Mg, Ca, Sr, Ba). Mechanical stability and ductility are evaluated through the Cauchy pressure, Pugh’s ratio, and Poisson’s ratio, all of which point to ductile behavior with a dominant ionic-bonding character. Electronic structure calculations reveal metallic behavior arising from band overlap at the Fermi level. Equilibrium energy–volume data are fitted with the Murnaghan equation of state, and transport coefficients are extracted using the BoltzTraP package as implemented in WIEN2k. The absence of a band gap and the overlap between valence and conduction bands confirm conductor-like behavior. Lattice thermal conductivity for MgZrH₃, CaZrH₃, SrZrH₃, and BaZrH₃ increases monotonically with temperature. Overall, the results identify MgZrH₃ in particular as a promising candidate for thermoelectric devices and solid-state hydrogen storage, thereby supporting progress toward a sustainable hydrogen economy. Full article