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Three-stage compaction mechanism of energetic material particles revealed by atomistic simulations
Plastic-bonded explosives derive their performance and safety in part from the mesoscale mechanics of particle contacts formed during pressing. Using large-scale molecular dynamics simulations of cyclotrimethylene trinitramine particle assemblies, this study examines compaction, heating, and post-unloading retained states over a range of particle sizes and volumetric strains. The evolution of pressure, porosity, and bulk modulus reveals a clear three-stage densification sequence, with a characteristic discrete-to-continuous transition near a volumetric strain of 0.45, under an idealized simple-cubic packing. Before this transition, temperature rise is strongly co-localized with strain localization at contact-dominated regions. Beyond this, this correspondence weakens as heat redistribution becomes increasingly effective in the densified solid, although contact-related dissipation remains significant. Upon unloading, the relaxed volumetric strain, recovered density, residual stress, and residual strain all tend to saturate once volumetric strain exceeds about 0.45, indicating diminishing gains in permanent densification at higher compaction levels. Smaller-particle systems retain lower mean residual stresses, associated with differences in interfacial contact statistics and modestly more effective stress relaxation. These results identify a characteristic transition range for the present RDX packing and provide an atomistic basis for balancing densification, thermal response, and retained residual fields in energetic particulate systems.
Thermal stability of NCM811 cathode material for Li-ion batteries
The thermal stability of NCM811 cathode material for lithium (Li)-ion batteries has been studied during annealing using real-time synchrotron x-ray scattering, scanning electron microscopy, and differential thermal analysis (DTA). The DTA and thermogravimetric results revealed that the dehydration of intergranular water within the NCM811 powders occurred between 134 and 150 °C. This phenomenon led to an expansion of the mean particle size, reaching maximum values of 8.9 μm at 200 °C in air and 12.1 μm at 225 °C in vacuum, respectively. Real-time synchrotron x-ray scattering further elucidated the thermal and structural stability of the NCM811 oxide powders during annealing up to 500 °C. The amount of crystal phase was greater in air than in vacuum, while the variation in crystal domain size was less significant in air. These findings indicate that NCM811 powders exhibit enhanced thermal structural stability during annealing in air compared to vacuum, which is attributed to the presence of ambient 21% oxygen.
Mechanical behavior of Cu–Ni functionally graded material-faced sandwich structures: A molecular dynamics study
To investigate the atomistic mechanical behavior of Cu–Ni functionally graded sandwich structures, molecular dynamics simulations were performed on models with Cu–Ni graded face sheets and a homogeneous Ni core. Tensile and compressive responses were examined at 220, 300, and 420 K for three thickness ratios (1:1:1, 1:2:1, and 1:4:1) and gradient indices from 0.1 to ∞. Mechanical behavior and deformation mechanisms were characterized using stress–strain curves, elastic modulus, common neighbor analysis, and a dislocation extraction algorithm. Results show that the mechanical properties are strongly governed by Ni content. Lower gradient indices and larger Ni-core fractions significantly increase yield strength and elastic modulus, but reduce yield strain and ductility. Increasing temperature decreases elastic modulus and promotes dislocation rearrangement and defect recovery. These results demonstrate that the strength, stiffness, and thermal adaptability of Cu–Ni functionally graded sandwich structures can be effectively tuned by controlling temperature, thickness ratio, and gradient index.
Electronic energy loss in tungsten collision cascades: A quantum statistical study of force scales, friction, and stopping
Electronic stopping in collision cascades is formulated as a problem of driven quantum statistical work. The Keldysh influence functional, obtained by eliminating electronic degrees of freedom along the closed time contour, provides a common parent for both equilibrium electronic friction and nonequilibrium stopping. Two controlled reductions of this functional are evaluated from first principles for tungsten: an equilibrium phonon linewidth projection and an adiabatically subtracted real time stopping calculation. These reductions share mechanical units but differ substantially, because they represent different projections of the retarded electronic force response. The linear low velocity stopping law is shown to be a retarded sector observable that does not imply an equilibrium Langevin noise; a driven stopping tangent can, therefore, exist without the fluctuation–dissipation relation needed to construct a complete electronic thermostat. A force scale comparison on cascade relevant geometries shows that empirical potential errors can exceed the electronic loss force, so that resolving the nonadiabatic correction requires an accurate conservative surface. Projection onto a cascade trajectory reveals that the stopping active population is small and concentrated in the early ballistic stage. We show that the electronic response of a tungsten cascade is sparse, structured, and regime dependent, rather than representable by a single scalar damping coefficient, and that whereas the equilibrium phonon linewidth reduction supports an equilibrium Langevin closure for thermal lattice motion, the driven stopping reduction provides a deterministic loss law for ballistic recoils. Neither can substitute for the other.
Multilayer racetrack design based on synthetic ferrimagnetic skyrmions
Magnetic skyrmions have emerged as promising candidates for next-generation spintronic devices due to their nanoscale size, high stability, and low power consumption. However, their practical application still faces several technical challenges. In the two-lane racetrack device, binary signals “0” and “1” are represented by the lane occupied by a ferromagnetic skyrmion, providing higher recognition accuracy compared to conventional single-track devices, which rely on the presence or absence of a skyrmion. However, the strong skyrmion Hall effect (SHE) can lead to tunneling between the lanes under low barrier conditions, which may cause signal disorder. Increasing the barrier can suppress tunneling, but it will weaken interactions between skyrmions and make the device more susceptible to material defects. To overcome these limitations, we propose a multilayer racetrack device model based on synthetic ferrimagnetic (SFIM) skyrmions. By utilizing the tunable and weak SHE of SFIM skyrmions, the proposed model is able to prevent skyrmion tunneling while preserving signal correlation, thereby further enhancing signal stability. The feasibility of the model is validated through micromagnetic simulations using MuMax3 and analytical analysis based on the Thiele equation. Notably, compared to the two-lane racetrack model, our model achieves nearly an order-of-magnitude increase in the threshold current under the same magnetic anisotropy barriers. This significantly broadens the driving current range within which the device can operate stably, thereby enhancing its overall performance.
Complex glow discharge plasma: Radial electric field disappearance
We have considered the conditions of the disappearance of the radial electric field in a complex plasma of a glow DC discharge in a cloud of charged particles of micrometer sizes. This phenomenon manifests itself in a glow discharge in two different modes corresponding to different properties of the discharge and the cloud. The processes occurring in these modes are determined by the interaction of a plasma with particles and explain the electrical properties of discharge. The reason for the disappearance of the radial electric field is the depletion of the radial diffusion flow of electrons due to its redirection within the cloud of particles and the involvement of these electrons in other plasma processes. In the first case, this effect appears at some critical particle number density. In the second case, this effect is determined by the symmetry and uniformity of the cloud, and it appears when the particles in a cloud form a plasma crystal. Within plasma crystals, the electrons from the radial diffusion flux are involved in the axial channeling, resulting in the formation of luminous plasma jets inside the plasma crystal. This is happening when, as a rule, particle number density is less than the critical one by more than a factor of ten. The axial electric field increases in the first case and decreases in the second case. The experiment and its simulation revealed a synergistic effect in the glow discharge plasma, which manifests itself in these modes as positive and negative feedback that controls the radial and axial electric field.
Microscopic evolution mechanism of streamer-like pulses in silicon needle corona discharge based on plasma chemistry
Under negative DC corona with a silicon needle cathode, the discharge phenomenon differs markedly from that of metal electrodes, producing “streamer-like pulses” that exhibit significant randomness. To elucidate the formation mechanism, a two-dimensional axisymmetric pin–plate discharge model based on plasma chemical reactions was established to systematically investigate the kinetic processes and microscopic mechanisms of the silicon needle corona discharge. Compared with small-amplitude pulses, the formation of streamer-like pulses involves substantially higher electron density, electric field intensity, and ion density. The electron distribution is localized within 0.1 mm in front of the needle tip, with a pronounced electric field depression occurring in the region 0.01 − 0.1 mm from the tip. Ion composition analysis reveals that at the peak of small pulses, the dominant positive ions are O4+ and O2+, and negative ions are primarily O2−, whereas at the peak of streamer-like pulses, N4+ and O2+ become the dominant positive ions. Surface conductivity modulates the discharge mode: low conductivity gives large amplitude disparity, whereas high conductivity yields uniform pulses. Although photoionization is enhanced during streamer-like pulses, collisional ionization remains the main source of electron multiplication. This study reveals the synergistic regulation mechanism of silicon needle surface properties and space charge on discharge modes, providing a theoretical basis for understanding corona discharge behaviors on semiconductor electrodes.
Pressure-dependent accumulation and ion conversion in hydrogen plasma driven by repetitive pulsed EUV irradiation
In extreme ultraviolet (EUV) lithography, the evolution of EUV-induced hydrogen plasma directly impacts the lifetime and operational stability of optical elements within lithography systems. In this study, a numerical model of EUV-induced hydrogen plasma is developed using a two-dimensional implicit electrostatic particle-in-cell/Monte Carlo collision method. The spatiotemporal evolution of hydrogen plasma under repetitive pulsed EUV irradiation is systematically simulated at background pressures ranging from 2.5 to 10 Pa, with the results compared to the evolutionary characteristics of argon plasma. The simulations reveal that hydrogen plasma exhibits periodic transient dynamics synchronized with the EUV pulses and demonstrates a pronounced pressure-dependent accumulation effect as the number of pulses increases: the higher the background pressure, the stronger the accumulation of plasma density. The evolution of ion composition in hydrogen plasma differs markedly from that of argon plasma: H2+ shows no significant accumulation due to the ultrafast proton transfer reaction, whereas H3+ becomes the predominant ion species during interpulse intervals. During repetitive pulsing, the accumulation of background plasma significantly suppresses space charge separation, resulting in a pulse-by-pulse decrease in the plasma potential amplitude. Furthermore, the peak electron temperature steadily decreases with increasing pulse numbers and can be precisely regulated by adjusting the background pressure. These findings provide theoretical support for controlling plasma effects and protecting optical components in EUV lithography systems.
Growth of Ruddlesden–Popper phase La4Ni3O10 thin film on LaAlO3 substrate via pulsed laser deposition method
Pulsed laser deposition (PLD) is a promising technique for thin-film growth from the perspectives of both practical applications and the development of fundamental materials science. Recently, La3Ni2O7 thin films, belonging to the layered Ruddlesden–Popper (RP) nickelates Lan+1NinO3n+1, grown on substrates inducing compressive strain due to lattice mismatch, have attracted considerable attention as a new class of high transition-temperature superconductors at ambient pressure. Although the emergence of superconductivity in the related RP-type nickelate La4Ni3O10 thin film is anticipated, the growth of an oriented thin film along the c-axis with compressive strain has not been reported using the PLD process. In this study, we investigate the thin-film growth of La4Ni3O10 using the PLD technique on a LaAlO3 substrate that imposes a compressive strain. X-ray diffraction analysis and transmission electron microscopy reveal that well-oriented La4Ni3O10 phases can be grown on the LaAlO3 substrate. Although superconductivity is absent in the grown film, the phase formation of La4Ni3O10 on the LaAlO3 substrate via the PLD process is the first step for the realization of ambient-pressure superconductivity in this system.
Wideband soft-magnetoelectric antennas for very-low and low-frequency communication applications
Mechanically soft magnetoelectric (ME) laminates based on Metglas/(PVDF-HFP)–BiFeO3 composites were fabricated and characterized for very-low frequency (VLF) and low-frequency (LF) communication applications. Direct ME characterization revealed wideband sensitivity of 2 × 104–4.3 × 104 V/T across the upper VLF band (15–30 kHz), peaking at 2.2 × 106 V/T at the 86.1 kHz resonance. Converse ME responses are on the order of 10−6 T/V in the VLF region, increasing to 3 × 10−4 T/V at resonance. Soft-ME antenna-to-antenna transmissions were demonstrated at ranges up to 30.2 m, yielding a received flux of 5.9 fT at 86.1 kHz. Reception of signals from the NPM, NLK, and NML VLF transmitters at distances up to 4205 km showed strong agreement with VLF propagation theory, with projected 3 dB SNR reception ranges greater than 8000 km. These results demonstrate that soft-ME laminates offer considerable promise for wideband communication and sensing applications in the VLF/LF spectra where size, weight, and power constraints are present.
Gas-phase synthesis of plasmonic nanoparticles with robust high bandgap shell materials: A study of Cu@CaF2 with AI supported transmission electron microscopy analysis
Cu@CaF2 plasmonic nanoparticle (NP) films are physically synthesized, and their morphology, and electronic and optical properties are thoroughly investigated. Cu NPs are generated using a gas aggregation source assisted by magnetron sputtering, while CaF2 coatings are deposited by thermal evaporation. Scanning Electron Microscopy, Atomic Force Microscopy (AFM), and Transmission Electron Microscopy (TEM) provide a clear picture of the film morphology. The Cu NP shapes remain substantially unaffected by the deposition of CaF2, acting as nucleation centers for fluoride growth, which effectively forms a protective shell. With increasing CaF2 thickness, the shells extend to form islands, which eventually coalesce into a complex film morphology. Computer vision methods based on Mask Regional convolutional neural network, one of the leading deep learning architectures for object detection, are employed to fully automate particle analysis, exploiting its capabilities to perform detailed statistical evaluation of NP size and shape from a large number of images. AFM and TEM reveal that the NPs have a lateral size of 〈d〉 = 13.8 ± 0.9 nm and an oblate spheroid shape with aspect ratio = d/h ≈ 1.2. In situ XPS data show that the chemical state of the NPs is unaffected by the presence of CaF2. Finally, optical data obtained with a UV–vis–near IR spectrometer and simulated using the Maxwell–Garnett approximated extinction cross section demonstrate that the Cu localized surface plasmon resonance remains robust under prolonged atmospheric exposure, a fundamental property that is crucial for applications in photovoltaics and optoelectronics.
Vertical sensor design with amplified capacitive response for improved humidity sensing
We propose a novel vertical capacitive humidity sensor capable of transducing the resistance variation of a humidity-sensitive material into a corresponding capacitance change. The proposed hydroxyethyl cellulose-based vertical structure expands the distribution of electric flux lines as the humidity increases, thereby overcoming the challenges of high output resistance at low humidity and the resultant incompatibility with commercial circuitry. The RC equivalent circuit model demonstrates that the effective length of the electric flux lines from the top-electrode edge increases with humidity, and the small inter-electrode spacing inherent in our design ensures amplified capacitance change. Over 10%–90% relative humidity, the capacitance change increased from 5 pF for the conventional interdigitated-electrode sensor to 114 pF for the vertical sensor, representing a 23-fold enhancement. Furthermore, we confirmed compatibility of the design with a wide range of humidity-sensitive conductive materials, indicating practical applicability of the proposed sensor design across a broad range of applications.
Integrating Spectral Modulation Surface Materials With Self‐Cleaning: From Fundamentals to Design Principles Toward Emerging Photovoltaic Devices
ABSTRACT The global energy transition is accelerating the deployment of photovoltaics (PV) as a major source of electricity. Insufficient interfacial regulation over optical and thermal processes still restricts power conversion efficiency (PCE) and long‐term reliability. Reflection losses, ineffective spectral utilization, and inadequate heat dissipation limit power generation, while surface contamination undermines long‐term outdoor reliability. Although advanced surface materials offer opportunities to mitigate these losses, integrating spectral modulation with self‐cleaning remains challenging. This review presents recent progress in PV surface materials from the perspective of integrated spectral modulation and wettability control design. We first summarize the fundamental mechanisms that govern spectral modulation and contaminant removal, emphasizing the synergistic interaction between physical structure design and chemical composition regulation. We then discuss feasible strategies for modulating optical behaviors across different wavelength ranges, alongside approaches for self‐cleaning through wettability control. Recent advances in partial‐integration strategies are further examined, highlighting the potential impact on PCE enhancement and environmental adaptability. Finally, we discuss the remaining challenges for achieving effective integration of spectral modulation and self‐cleaning in surface materials. By positioning full‐spectral modulation coupled with durable self‐cleaning as a future design target, this review outlines an integrated framework for developing high‐performance and durable PV surface materials.
Electrostatic Coordination Salt‐Locking and Anisotropic Thermal Highways for Leakage‐Free Atmospheric Water Harvesting
ABSTRACT Sorption‐based atmospheric water harvesting (AWH) offers a decentralized strategy to alleviate global water scarcity. However, the trade‐off between high salt loading and structural stability in AWH sorbent materials remains a critical bottleneck. Here, we report a hierarchical composite gel (D‐HKPB@LiCl) that addresses the persistent salt‐leakage challenge while enhancing solar‐thermal efficiency. By integrating sulfated κ‐carrageenan (KC) into a thermoresponsive hydroxypropyl cellulose (HPC) matrix, strong coordination between sulfate groups and lithium ions chemically anchors the hygroscopic salts within the polymer network, endowing the system with exceptional cycling stability. To overcome kinetic limitations, directional freezing vertically aligns polydopamine‐coated hydroxylated boron nitride (PDA@BNO) whiskers, creating anisotropic thermal pathways with through‐plane conductivity of 0.49 W m −1 K −1 along the ice‐growth direction. This architecture, coupled with the photothermally triggered hydrophobic phase transition of HPC, enables a maximum desorption rate of 3.1 kg m −2 h −1 under one Sun illumination. The D‐HKPB@LiCl gel exhibits a water uptake of 0.91–4.32 g g −1 across 30%–90% RH. Outdoor field validation in Lanzhou, China, under challenging winter conditions (average 4.3 °C, <0.5 Sun) using a customized active condensation harvester yields a freshwater output of 0.78 g g −1 , establishing a reliable design framework for high‐performance freshwater generation across diverse climatic conditions.
Smart‐Responsive Antibacterial Fibers: Mechanisms, Fabrication, and Biomedical Applications
ABSTRACT The escalating prevalence of multidrug‐resistant bacterial infections presents a grave global health challenge, highlighting the limitations of traditional antibacterial materials that rely on passive release mechanisms. This paper comprehensively reviews the emerging frontier of stimuli‐responsive smart antibacterial fibers (SAFs), which embody a paradigm shift towards on‐demand and targeted proactive antimicrobial functionality. Based on response mechanisms, the specific stimuli sensed by SAFs are classified as endogenous infection microenvironments (i.e., pH, dysregulated enzyme activity, and redox potential, etc.) and exogenous physical activation (i.e., light, ultrasound, mechanical force, and magnetic, etc.). Furthermore, this review systematically expounds on the fundamental design principles of SAFs (how to achieve “smartness”), antibacterial mechanisms (how to achieve “antibacterial activity”), and innovative applications in various fields. Subsequently, current challenges are thoroughly discussed, and promising future research directions are outlined. Crucially, artificial intelligence is highlighted as a pivotal enabler for integrating multifunctionality, biomimetic design paradigms, and embedded sensing capabilities, thereby facilitating seamless interoperability with digital health platforms. This review aims to establish a foundational framework inspiring innovation in developing next‐generation antibacterial fibers with superior therapeutic precision and functional sophistication.
Crystallization‐Resistant Hybrid Scintillator Glass for High‐Resolution and Remote X‐Ray Imaging
ABSTRACT Organic‐inorganic hybrid materials glasses are increasingly recognized as a distinctive class within the broader field of glass science, because they extend the concept of glass formation from rigid atomic or polymeric networks to chemically programmable hybrid solids that integrate organic and inorganic building units. This emerging class of materials offers unusual opportunities for tuning optical, electronic, and structural properties, but its development is fundamentally limited by poor resistance to crystallization and devitrification. Here we report an A‐site cation engineering strategy to develop crystallization‐resistant zero‐dimensional antimony halide hybrid scintillator glasses. Replacing an allyl‐substituted triphenylphosphonium cation with a more conformationally flexible methoxymethyl analogue frustrates ordered packing, weakens directional intermolecular locking, and increases melt viscosity, thereby shifting the competition between crystallization and vitrification toward a persistent glassy state. The resulting transparent (MTPP) 2 SbCl 5 glass exhibits markedly enhanced resistance to thermally induced devitrification, together with efficient and stable luminescence and good irradiation tolerance. It enables centimeter‐scale scintillating monoliths for X‐ray imaging with a spatial resolution of 19.0 lp mm −1 at an MTF of 0.2, and can be further processed into active fibers for proof‐of‐concept remote X‐ray imaging.
Dynamic Dipole‐Flipping Interlayer: Switchable Molecular‐Level Electric Field Enables Full‐Cycle Stable Zinc Anodes
ABSTRACT Nonuniform Zn 2+ flux, which triggers dendritic growth and accompanying side reactions, severely bottlenecks the practical implementation of aqueous zinc‐ion batteries. While the interfacial electric field governs Zn 2+ flux uniformity, existing modulation strategies rely on static unidirectional fields remains intrinsically decoupled from the bidirectional, field‐reversing dynamics of cyclic Zn deposition/stripping. Herein, we engineer a dynamic dipole‐flipping interlayer (DDL) on Zn anode that generates a switchable molecular‐level electric field to enable uniform Zn 2+ flux regulation during cycling. Specifically, the DDL is constructed from a rationally designed polyamide derivative featuring inherently large amide dipole moments; increased free volume and chain flexibility disrupt dense chain packing and enable rapid, reversible dipole reorientation. During Zn deposition/stripping, the amide dipoles reorient dynamically to generate polarity‐switchable interfacial molecular‑level electric fields, which direct homogeneous Zn 2+ redistribution and suppress preferential nucleation. Beyond electric‑field regulation, fluorinated segments within the DDL impart interfacial hydrophobicity and further suppress side reactions. Consequently, the DDL‐modified Zn anode cycles stably for over 3200 h at 0.5 mA cm −2 , while the Zn||MnO 2 full cell delivers 97.3% capacity retention after 1600 cycles at 1 A g −1 . This work pioneers a versatile paradigm for interfacial electric field regulation by dipole dynamics toward high‐performance aqueous metal‐based batteries.
A Synergistic Triphase Electrolyte Design Enables 4.6 V LiCoO <sub>2</sub> Quasi‐Solid‐State Batteries with Ultra‐Long Cycling
ABSTRACT Pushing LiCoO 2 to ≥4.5 V causes coupled degradation: electrolyte oxidation and cathode structural collapse, especially at high rates. Here, we propose a triphase synergistic gel‐electrolyte to tackle both failure modes. The system, constructed by in situ thermal polymerization, integrates an ether‐rich crosslinked polymer network, surface‐activated AlN fillers with Lewis acid–base sites, and a fluorinated electrolyte. This design regulates Li + transport, confines free solvent molecules, and reconstructs the solvation sheath. More importantly, it induces a uniform, inorganic‐rich cathode–electrolyte interphase at an early stage. Consequently, LiCoO 2 ‐based quasi‐solid‐state cells deliver exceptional stability: over 1000 cycles at 4.6 V and 5 C with an average decay of only ∼0.03% per cycle, and 85.98% capacity retention after 500 cycles in practical Si–C||LiCoO 2 pouch cells. Operando EIS‐DRT analysis reveals that the triphase electrolyte substantially suppresses the growth and fluctuation of interphase‐related polarization at high voltage, making the remaining impedance evolution more governed by transport/contact processes. This work demonstrates that decoupling interfacial and structural degradation through a synergistic electrolyte design is key to realizing high‐voltage, high‐power, long‐life quasi‐solid‐state batteries.
Spin Engineering of Ni‐Based High‐Entropy Oxide Cocatalyst: Synchronously Optimizing Intermediate Adsorption and Charge Carrier Separation for Photocatalytic Hydrogen Evolution
ABSTRACT High‐entropy materials (HEMs), as an emerging multicomponent system, exhibit significant potential in green solar energy conversion owing to their continuously tunable electronic structures. Nevertheless, the complex local chemical environments in HEMs induce significant differences in intermediate adsorption/desorption at metal active sites and complicate photoexcited electron transfer. Herein, we propose a strategy of incorporating heterogeneous transition metal Zn into a high‐entropy oxide (HEO) lattice to precisely tune the spin state of Ni 2+ . Since the spin‐state transition of Ni 2+ does not involve electron transfer from t 2g to e g orbitals, but rather only involves electron redistribution within e g manifold, its electronic structure is particularly sensitive to lattice distortion‐induced variations in crystal‐field strength, thereby enabling selective regulation of Ni 2+ from low‐spin to high‐spin. Field‐dependent magnetization measurements and x‐ray absorption spectroscopy confirm that Zn incorporation effectively modulates the spin state of Ni 2+ . Density functional theory calculations and femtosecond transient absorption spectroscopy reveal that high‐spin Ni 2+ exhibits an upshifted d ‐band center and pronounced spin polarization, which synergistically optimize both *H adsorption and photogenerated charge carrier separation efficiency. Consequently, 0.75%FeCoNi 0.3 MnZn–HEO/Cd 3 (C 3 N 3 S 3 ) 2 (0.75%Ni 0.3 Zn–HEO/CdTMT) exhibits a prominent PHE rate of 47.53 mmol g −1 h −1 . This work opens new paradigms for the rational design of spin‐directed multi‐component HEMs.
Interfacial Structure Modulation Triggering Dual Sites Synergy for Industrial‐Grade Water Electrolysis
ABSTRACT Anion exchange membrane water electrolysis (AEMWE) is recognized as a promising technology for green hydrogen production. The development of high‐performance non‐noble‐metal‐based (NNM) electrocatalysts is crucial for its industrial‐scale deployment. However, in alkaline media, they typically face a critical challenge in simultaneously activating water molecular and optimizing hydrogen species adsorption, resulting in sluggish water dissociation kinetics. Herein, we engineer a NiS/Ni 3 S 2 heterojunction with strong interfacial interaction via a facile cathodic polarization method. Theoretical and experimental analyses reveal a synergistic dual‐site mechanism of hydrogen evolution reaction: Ni sites promote H 2 O adsorption through upshifted d‐band center, serving as the primary water dissociation centers; concurrently, S sites optimize the hydrogen binding energy by accepting interfacial charges, facilitating H* adsorption/desorption. This dual‐site mechanism significantly lowers the energy barrier of the Volmer step. Impressively, in AEMWE tests the resultant NiS/Ni 3 S 2 @W requiring only 1.73 and 1.68 V to reach a current density of 1 A cm −2 at 60°C and 80°C, respectively. Furthermore, it can maintain stable operation for over 1 000 h at 1.5 A cm −2 and exhibits robust tolerance under dynamic fluctuating conditions. This work provides a reliable interface engineering strategy for designing efficient electrocatalysts for industrial‐grade water electrolysis.