As a widely used benzimidazole-based broad-spectrum fungicide, carbendazim (CBZ) poses severe threats to ecosystem balance and human health owing to its persistent residues in environmental media (such as water bodies, soils, and sediments). Therefore, developing effective decontamination techniques for CBZ removal is urgently needed. Adsorption and photocatalytic degradation have attracted extensive attention because of their high removal efficiency, environmental friendliness, and easy operability. In this work, the metal-free graphitic carbon nitride (g-C3N4, CN) semiconductor material was facilely modified via a simple thermal exfoliation strategy. The resulting thermally exfoliated CN (designated as TCN) nanosheets possess a mesopore-dominated porous framework, a drastically enlarged specific surface area (163.1 m2·g−1), significantly improved surface hydrophilicity, as well as accelerated separation and migration of photogenerated carriers relative to bulk CN. Benefiting from the above structural and electronic advantages, TCN delivers superior adsorption capacity and significantly enhanced photocatalytic activity for CBZ decontamination in water. Particularly, the photocatalytic degradation efficiency of CBZ (10 mg·L−1, 50 mL) reaches 97.26% within 120 min over 5 mg of TCN under simulated solar light irradiation, whereas the value is 61.63% over CN. In addition, TCN displays relatively stable catalytic activity and structural integrity during the cycling experiments, together with excellent universality in various simulated wastewater matrices. Radical scavenging experiments combined with electron spin resonance characterizations confirm that superoxide radicals are the dominant reactive species in CBZ degradation over TCN. This study provides a high-performance metal-free bifunctional material and offers valuable insights for the remediation of pesticide-contaminated wastewater.

Driven by carbon neutrality goals and increasing wind penetration, accurate turbine-level wind power forecasting is essential for grid operation, wind farm digital twins, and intelligent dispatch. However, wind power evolution involves coupled wake-induced spatial interactions, non-stationary temporal dynamics, and long-range spectral periodicity, which are difficult to capture with single-domain forecasting models. This paper proposes TriModal-STGNN, a physics-guided tri-modal spatio-temporal graph neural network that formulates turbine-level prediction as a coupled spatial-temporal-spectral representation learning problem. The framework integrates physics-guided spatial encoding, adaptive temporal feature extraction, multi-scale frequency-domain representation, and gated tri-modal fusion to jointly model wake-aware turbine interactions, transient dynamics, and periodic evolution. Experiments on the 134-turbine SDWPF dataset from China and the 14-turbine Penmanshiel dataset from the UK evaluate its forecasting performance and cross-dataset transferability. On SDWPF, TriModal-STGNN achieves aggregate MAE reductions of 17.22% and 22.03% relative to the horizon-wise strongest baseline and the mean of the top-five strongest non-proposed baselines, respectively. On Penmanshiel, the corresponding reductions are 3.97% and 12.18%. Ablation, interpretability, and efficiency analyses further show that the performance gains arise from coordinated spatial-temporal-spectral modeling rather than model scaling.

Developing highly efficient, stable, and low cost electrocatalysts for the oxygen evolution reaction (OER) is crucial for renewable energy conversion technologies. In this work, we propose a simple B doping strategy that successfully constructs a three dimensional nanoflower like B-NiFeP array catalyst on nickel foam. Through systematic experimental characterization, the electrochemical surface reconstruction process of B-NiFeP is revealed. Boron doping not only effectively suppresses the formation of surface phosphorus oxides but also induces a superhydrophilic surface. Density functional theory calculations confirm that boron atoms modulate the surface electronic structure by forming B-P covalent bonds. The upshifted metal d-band center optimizes the adsorption energy of oxygen containing intermediates, thereby significantly lowering the energy barrier of the rate determining step. Consequently, B0.02-NiFeP/NF exhibits outstanding OER performance under alkaline conditions, achieving current densities of 10 mA cm-2 and 50 mA cm-2 at overpotentials of only 208 mV and 224 mV, respectively, while maintaining excellent stability for over 50 h. This work overcomes the limitations of traditional metal doping, which only regulates the metal center, and provides a new atomic scale mechanism model for enhancing electrocatalytic performance through nonmetal doping.

Solid-liquid interfacial nanobubbles create a critical bottleneck for scalable photocatalytic hydrogen production by hindering mass transfer and light absorption. To elucidate the microscopic mechanisms of bubble retention, we employed machine learning potentials based non-equilibrium molecular dynamics. Simulations reveal that the bubble detachment process is governed by the competition between polarization-induced adsorption and hydrodynamic shear drag, exhibiting significant size dependence. While larger bubbles are stripped away, subcritical nanobubbles remain trapped within intrinsic pores because the upward detachment force provided by shear flow is insufficient to overcome polarization attraction. This confrontation manifests as a quantifiable velocity flux deficit in the velocity profile. Translating these insights to the reactor scale, we integrated a degassing hydrocyclone photocatalytic hydrogen system. Consistent with predictions, the device refreshes the catalyst surface boundary layer, increasing steady-state hydrogen evolution by 15.9% and shortening the induction period by 0.6 h. Furthermore, an efficiency plateau observed in linear flow-ramp experiments corroborates the theoretical shear-adsorption dynamic equilibrium, confirming that performance is limited by the persistent adhesion of subcritical nanobubbles entrapped in intrinsic pores. These findings provide a mechanistic foundation and a design blueprint for industrial-scale photocatalytic hydrogen production.

Boiling heat transfer efficiency is critically dependent on heating surface orientation, particularly the downward-facing mode essential for compact cooling systems from electronics to aerospace. Using molecular dynamics (MD) simulations, this study reveals how heating orientation dictates both boiling performance and the fate of nanoparticles. For downward-facing boiling, optimal heat transfer is achieved not by placing nano-particles on the heat source, but on the opposing cold wall. This "remote enhancement" triggers explosive boiling 30 ps earlier and increases the peak evaporation rate by 4.6% compared to other particle distributions. Suspended particles offer moderate gains due to restricted fluid mobility from strong adsorption, while particles on the hot wall underperform due to an insulating vapor film. These findings establish a new thermal management principle that strategic nanoparticle placement on cold surfaces unlocks maximum heat transfer in orientation-constrained systems, providing a transformative approach for designing high-performance cooling technologies.

Overcoming the moisture sensitivity of porous adsorbents remains a critical challenge for industrial carbon capture, hindered by the inherent trade-off between strong CO2 affinity and competitive water adsorption. Here, we report a series of isostructural porous coordination polymers (PCP-H, PCP-NH2, and PCP-OH) that realize corrugated channels where confined hydrophobic parallel aromatic walls and tunable isolated polar sites cooperate to form clip-like traps for moisture-tolerant CO2 capture. PCP-NH2 is presented as the demonstration that achieves an exceptional CO2/N2 selectivity, significantly outperforming its non-functionalized and hydroxylated analogues despite identical framework topologies. Critically, PCP-NH2 integrates excellent CO2 breakthrough performance with exceptional moisture tolerance (retained 95% capacity at 70%RH, even with trace SO2 present) and stable performance over 99 cycles with fast kinetics under simulated flue gas conditions. In situ single-crystal x-ray diffraction and diffuse reflectance infrared Fourier transform spectroscopy, together with grand canonical Monte Carlo simulations, reveal that CO2 molecules are stabilized through cooperative C═O···H and π···π interactions within the clip-like traps, while hydrophobic channel surfaces and spatially separated polar sites suppress H2O uptake and preserve CO2 selectivity at high humidity. These findings reveal a general design principle whereby synergistic hydrophobic-polar microenvironments reconcile strong target binding with hydrolytic robustness for challenging gas separations.

Developing efficient and stable oxygen evolution reaction (OER) electrocatalysts is crucial for advancing industrial-scale hydrogen production. To address the limitations of insufficient active sites and sluggish kinetics in transition metal phosphides (TMPs), we report a three-dimensional hierarchical Mo0.6Ni1.05Fe0.15P/NF nanoflower electrocatalyst fabricated on nickel foam (NF) via stepwise hydrothermal-phosphidation. Synergistic Mo doping critically guides the formation of the nanoflower morphology, yielding a high specific surface area of 59.31 m2 g-1 and abundant edge active sites. This unique architecture, combined with optimized Mo-Fe-Ni electronic interactions that lower the charge transfer resistance to 4.3 Omega, enables exceptional OER performance in 1 M KOH: remarkably low overpotentials of 176, 263, and 351 mV at 10, 50, and 100 mA cm- 2, respectively. These values surpass most reported TMP-based catalysts and rival commercial RuO2. Furthermore, the catalyst demonstrates robust stability, maintaining 80 % current density after 48 h of operation. Our work establishes that morphology-composition modulation via high-valent Mo doping effectively enhances active site exposure, optimizes OH- adsorption energetics, and accelerates charge transfer kinetics. This study provides fundamental insights into multi-metallic phosphide design and demonstrates a high-performance, non-precious alternative for practical water electrolysis.

Fuel-coolant interaction (FCI) remains one of the most complex challenges in severe accident research, with the triggering process being a key aspect that may govern subsequent fine fragmentation and potential steam explosions. In this study, the evolution characteristics of droplet-water interactions under external disturbance conditions were investigated using a self-designed FCI experimental setup. The experimental observations revealed that cavity formation reduced the drag force on the droplet, thereby increasing its peak velocity. However, the external disturbance pressure can disrupt the cavity, leading to a reduction in the droplet peak velocity. Furthermore, it was found that an increase in external disturbance pressure tended to increase the peak value of the droplet expansion rate, thereby promoting the fine-fragmentation process. This effect holds regardless of the initial droplet temperature, coolant temperature, or even when using droplet materials such as lead, which is generally considered unfavorable for steam explosions. Comparative analyses indicated that a higher external disturbance pressure may shorten the triggering time of the droplet surface and enhance the trigger intensity. These findings provide important phenomenological insights for further investigation of the triggering mechanisms in the initial stage of fuel-coolant interactions.

All-inorganic perovskite solar cells (PSCs) have attracted significant research interest in recent years due to their excellent thermal and environmental stability. However, their relatively low power conversion efficiency (PCE) compared to organic-inorganic perovskites limits their practical applications. To enhance their photovoltaic performance, this work employs SCAPS-1D numerical simulations to investigate the performance optimization of lead-free, low-toxicity KGeCl3-based PSCs with the FTO/Cd0.5Zn0.5S/IDL1/KGeCl3/IDL2/CuI/C structure. Key optimizations in this study include the use of Cd0.5Zn0.5S as electron transport layer (ETL) to enhance charge transport and quantum efficiency (QE). The thickness of the KGeCl3 absorber layer was optimized to 800 nm, striking a balance between photon absorption and recombination losses. Moderate donor doping (N-D) in the ETL (1 x 10(19) cm(-3)) and acceptor doping (N-A) in the HTL (1 x 10(20) cm(-3)) enhanced the interfacial electric field and suppressed recombination. Additionally, minimizing the absorber layer defect density to 1 x 10(13) cm(-3) effectively reduced carrier recombination. The device exhibits peak efficiency at 300 K and retains 20.65% PCE even at elevated temperatures up to 400 K, demonstrating exceptional thermal stability. Through systematic parameter optimization, the engineered device achieves a record PCE of 30.17%. This work highlights the promising potential of inorganic KGeCl3 PSC for high-efficiency and environmentally PSCs.

While existing experimental investigations and numerical simulations have preliminarily elucidated the multifactor coupled mechanism governing Condensation-Induced-Water-Hammer (CIWH), the conventional threshold-based alarm approach predominantly relies on single-parameter criteria, e.g. typically pressure, which fails to effectively capture the early warning signs of CIWH. Concurrently, the genetic algorithm, recognized for its applicability in complex systems, remains relatively underutilized in the rapid identification of hazardous operating conditions, resulting in a technical gap where mechanistic understanding is disconnected from practical prevention and control requirements. This study investigates CIWH in the feedwater pipelines of the secondary circuit deaerator in nuclear power plants, where subcooled feedwater mixes with steam. A numerical simulation method based on the NUMAP code is developed to capture the underlying dynamics. Pilot study reveals that feedwater flow rate and pipe diameter jointly regulate the balance between inertial and frictional forces. This interaction shapes flow distribution and void fraction, which in turn influence the intensity of CIWH. Building upon this insight, a systematic analysis is conducted to quantify the effect of feedwater flow rate and pipe diameter on pressure variation rates, with peak values occurring at approximately 84.5 kg/s and 506 mm, respectively. To further identify hazardous operating conditions, a genetic algorithm (GA) is employed with different fitness functions. The results demonstrate that the relative change rate outperforms other metrics, whereas the mean absolute change and standard deviation show certain deviations, and the coefficient of variation is the least effective. This study confirms the effectiveness of the genetic algorithm in identifying hazardous operating conditions of CIWH under complex coupled scenarios and provides a feasible approach for predictive safety control and operational risk assessment in nuclear power plants.

The research and development of electrolytic water catalysts is one of the core technologies for promoting the green hydrogen economy and achieving the carbon neutrality goal. High-efficiency catalysts can save energy and have excellent environmental protection, and directly affect the economic feasibility of hydrogen production from renewable energy. In this work, tungsten-based oxides (FeNi-WO4) with bimetallic electronic synergistic effects were prepared on nickel foam (NF). The introduction of Fe and Ni optimizes the adsorption strength of the intermediate products, reduces the reaction energy barrier, and can resist electrolyte corrosion, making it have good durability in alkaline environments. Ni3+, as the active center of Oxygen evolution reaction (OER), its high electrical conductivity promotes the rapid transfer of electrons. FeNi-WO4 has well OER property. The research found that when the low current density of the optimal sample was 10 mA cm- 2, the experimental overpotential was only 151.15 mV. At a high current density of 100 mA cm- 2, the overpotential only increased by 58.03 mV. This electrocatalysis exhibited excellent electrochemical performance at different current densities. This is further supported by a low Tafel slope of 50.44 mV dec- 1, which is because of its polymetallic composition, lower reaction barrier and the combined effect of multiple active sites. Furthermore, the FeNi-WO4 electrode has been continuously operated for more than 60 h and has excellent stability. Furthermore, the results of density functional theory (DFT) prove that the introduction of Fe alters the occupation of the d electron orbitals of Ni. Fe3+ promotes the transformation of Ni2+ to the higher-valent state of Ni3+, ultimately reducing the overpotential, which is the reason for improving the performance of electrolyzed water of FeNi-WO4. This method of preparing catalysts through the bimetallic electronic synergistic effect to create stable, economical and efficient multi-active electrocatalysts has further promoted the development of this field.

Two-dimensional transition-metal dichalcogenides (TMDs) are commonly used in catalytic reactions due to their inexpensive and easy-to-prepare nature, but the monolithic structure limits their applicability to overall water splitting. In this work, for the first time, we introduce single-atom Cr doping at the interface of a MoS2/1T-WS2 heterojunction, achieving a synergistic reconstruction of the interfacial electronic structure and the built-in electric field, thereby simultaneously activating the key steps of hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). In 1 M KOH, Cr@MoS2/WS2 requires only 145 mV (HER) and 181 mV (OER) at 10 mA cm- 2, and it remains stable during continuous operation for 72 h at 100 mA cm-2. Spectroscopy and density functional theory (DFT) jointly reveal enhanced Cr-S coordination and d/p-orbital hybridization, along with regulation of the band gap and band-center, establishing a generalizable paradigm from interfacial doping to electronic reconstruction and ultimately to performance improvement. This interfacial doping strategy can be generalized for multifunctional catalytic modification of other transition metal disulfides.

In this study, a significant breakthrough was achieved in the field of photocatalytic mercury removal using an iodine-doped BiOBr (I-BiOBr) photocatalyst prepared via the solvothermal method. Iodine doping not only formed active sites but also promoted the formation of oxygen vacancies (OVs). The optimized BI-5 catalyst demonstrates exceptional performance, achieving a mercury removal efficiency of 93.1 % under visible light, representing a 5.58 times increase in removal rate compared to pure BiOBr. Density functional theory (DFT) confirmed that the introduction of iodine both adjusts the electronic structure and reduces the OV formation energy by 0.198 eV. The catalyst maintained stable performance during a long-term test of 3,1000 s, demonstrating practical durability suitable for industrial applications. This study provides a new approach for photo-catalytic removal of heavy metals from flue gas.

Dynamic electrochemical reconstruction critically governs the oxygen evolution reaction (OER) activity of NiFe layered double hydroxides (LDHs), yet deliberately steering this process through sacrificial Zn regulation remains underexplored. Herein, Zn-modulated NiFe LDH nanosheets were constructed to regulate the reconstruction pathway and active-interface formation during electrochemical activation. The optimized catalyst requires overpotentials of only 218 and 266 mV to deliver current densities of 10 and 100 mA cm-2, respectively, together with a Tafel slope of 34 mV dec-1 and stable operation for over 150 h at 100 mA cm-2. Experimental results support the preferential dissolution of Zn during activation and the accompanying formation of a NiFeOOH-rich reconstructed interface with an increased contribution of high-valence Ni species. Density functional theory calculations further show that OH* adsorption is more favorable at the reconstructed Ni site than at the residual Zn site, with adsorption energies of -0.587 and - 0.114 eV, respectively. Zn removal also decreases the maximum uphill free-energy change of the OH* → O* conversion from 1.693 eV on NiFeOOH to 1.482 eV on Znv-NiFeZnOOH, while the investigated adsorbate evolution mechanism is thermodynamically more favorable than the lattice‑oxygen-mediated pathway. These findings establish sacrificial Zn regulation as an effective strategy for directing beneficial reconstruction and constructing active oxyhydroxide interfaces in NiFe-based electrocatalysts.

The efficient removal of elemental mercury (Hg0) remains a critical challenge in environmental remediation. Among various strategies, photocatalytic oxidation has surfaced as a viable solution, in which electron-hole pairs generated under light irradiation migrate to the catalyst surface and participate in the formation of highly oxidizing free radicals, ultimately driving the oxidation of Hg0. It is hypothesized that broadening the variety of active radicals could substantially enhance the process efficiency. Guided by this concept, a SnI2-modified Bi2O (OH)2SO4 composite photocatalyst (SnI2/Bi2O(OH)2SO4) was developed to improve Hg0 oxidation under visible light. This catalyst enables photocatalytic mercury oxidation through multiple active radicals (center dot OH, center dot O2-, and SO4 center dot-), along with self-cycling Sn2+/Sn4+ and I-/IO3- species.At an optimal doping ratio, the catalyst achieved a Hg0 removal efficiency of 93.19% and a reaction rate constant of 0.06555 min-1, which is 2.47 times higher than that of samples with lower doping ratios. The bandgap of the optimized catalyst narrowed to 2.90 eV, effectively broadening visible light absorption range. Carrier lifetime extended to 13.93 ns, significantly enhancing photocurrent density and creating optimal conditions for diverse radical formation and their abundance. This research provides a novel strategy for developing efficient, stable composite bismuth-based photocatalysts for elemental mercury pollution control.

The development of highly active, stable, and cost-effective electrocatalysts based on earth-abundant metals (e. g., Ni, Fe, Co) is critical for advancing water electrolysis technology. In this work, a novel composite material, MoNi@CoFe/NF, was synthesized via a two-step hydrothermal method. This material features 3D flower-like MoNi layered double hydroxide (LDH) nanosheets integrated with 2D layered CoFe LDH nanosheets. It is noteworthy that the modification with 3D flower-like MoNi LDH nanosheets on CoFe LDH increases the number of active sites, facilitates electrolyte diffusion, and induces the formation of more oxygen vacancies. Benefiting from the strong synergistic effect between MoNi LDH and CoFe LDH as well as their unique structural features, the resulting MoNi@CoFe/NF structured catalyst exhibits excellent oxygen evolution reaction (OER) performance. It exhibited an overpotential as low as 208 mV at a current density of 10 mA cm- 2. For overall water splitting, it requires only 1.62 V to deliver 10 mA cm- 2 while maintaining stability for 200 h. Density functional theory (DFT) results indicate that the integration of MoNi LDH and CoFe LDH promotes electron transfer, enhances the adsorption of oxygen intermediates, accelerates the kinetics of the alkaline OER, and thus improves the catalytic performance. This work lays the foundation for constructing hierarchical core-shell structures from 3D and 2D LDH nanosheets to enhance electrocatalytic activity.

BiOIO3 photocatalysts have been widely studied due to their significant advantages in energy utilization and pollutant transformation. However, the low carrier separation efficiency of semiconductor photocatalysts hinders the further application and development of BiOIO3 photocatalysts. To address the above issues, this study reconstructed BiOIO3 nanosheets through iron (Fe) ion doping engineering, successfully constructing nanoflower-like spherical Fe-doped BiOIO3 photocatalysts. Fe doping induced the generation of oxygen vacancies, promoted exciton dissociation, and significantly broadened the spectral response range, increasing the visible light utilization efficiency by a factor of 6.70. Combined with density functional theory (DFT) calculations and various characterization methods, the effects of Fe doping on crystal structure, band gap modulation, oxygen vacancy concentration, and carrier separation efficiency were systematically revealed. Photocatalytic mercury removal experiments showed that the optimal sample Fe-C (Fe doping molar ratio of 1:7) achieved a Hg0 removal efficiency of 72.1%, which is 1.15 times that of pure BiOIO3. ESR tests confirmed that Fe doping promoted the generation of & sdot;OH and O-2 radicals, optimizing the oxidative removal pathway of Hg0. This study provides a theoretical basis for simultaneously achieving morphological reconstruction, oxygen vacancy introduction, and spectral absorption enhancement through ion doping engineering, and offers a feasible strategy for developing efficient photocatalytic materials for mercury removal.

Formic acid (FA) is a liquid hydrogen carrier with high volumetric hydrogen capacity, excellent stability, and renewability. To promote the application of FA as a green hydrogen carrier, a low-cost, high-activity catalyst for formic acid dehydrogenation was developed in this work. Using 3-Hydroxytyramine hydrochloride as the carbon source, a hollow carbon sphere support was prepared via the self-polymerization template method, with reaction reagents precisely regulated. Pd nanoparticles featuring uniform charge distribution and excellent dispersion were loaded onto the carbon sphere surface, yielding a nitrogen-containing carbon sphere-supported Pd catalyst (Pd@DHK-1). Under the optimal conditions (5 wt% Pd loading, 323 K reaction temperature), Pd@DHK-1 exhibited 100% hydrogen selectivity and achieved a turnover frequency (TOF) of 15,327 h- 1 for formic acid dehydrogenation. Additionally, the catalyst demonstrated excellent stability, retaining a high TOF of 6568 h- 1 after 6 consecutive cycles. Pd@DHK-1 exhibits outstanding performance for two key reasons: the self-polymerization template method enables directional regulation of dopamine-derived carbon sphere morphology, and APTES modification introduces amino groups onto the support. These factors synergistically enhance the anchoring and dispersion of Pd nanoparticles, thereby significantly improving catalytic performance. This work provides a novel strategy for the development of high-efficiency catalysts and the optimization of reaction processes for formic acid dehydrogenation.

With increasing emphasis on environmentally sustainable photovoltaic technologies, lead-free double perovskites have attracted attention as model systems for studying carrier transport and interfacial recombination. However, their performance remains limited by transport imbalance and defect-assisted losses. In this work, a physics-oriented SCAPS-1D framework is employed to elucidate how interfacial band alignment and defect states govern carrier transport and recombination processes in Cs2CuBiBr6 heterojunctions. Through a systematic comparison of typical electron and hole transport layers, combined with controlled variation of key device parameters such as transport-layer doping, absorber thickness, bulk and interfacial defect densities, back-contact work function, series resistance, shunt resistance, and operating temperature, the study reveals the physical coupling between band offsets, trap-assisted recombination, and charge-selective transport. The simulation outcomes indicate that photovoltaic performance primarily depends on carrier selectivity and energy-level alignment at transport-layer interfaces, together with effective suppression of non-radiative recombination pathways. Favorable band alignment enhances charge extraction efficiency, while reduced bulk and interfacial defect densities effectively mitigate Shockley-Read-Hall recombination, leading to improved internal electricfield utilization and balanced carrier transport. Based on this mechanistic understanding, an optimized Glass/ FTO/ZnSe/Cs2CuBiBr6/CuI/Ni device architecture is identified. At 300 K, with an optimal absorber thickness of 600 nm and lower defect densities, the proposed device reaches a theoretical power conversion efficiency of 29.4%. This study provides quantitative design guidelines for transport-layer engineering and defect control in Cs2CuBiBr6-based lead-free perovskite solar cells, offering a robust theoretical framework for the development of high-efficiency and environmentally sustainable photovoltaic devices.