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RuO2 is a promising alternative to IrO2 for the oxygen evolution reaction (OER) in proton exchange membrane water electrolyzers (PEMWEs). However, to date, only Ir oxide or IrRu-oxide based anodes have demonstrated possible stable operation at industrial-relevant current densities of 2 A cm-2 for practical PEMWE applications. The poor durability of Ir-free RuO2 anodes remains a major barrier to its practical use. While metal doping has been extensively explored to stabilize the Ru valence, emerging evidence suggests a multifactorial failure mechanism involving both physical and chemical degradation of RuO2 anodes. This underscores the need for strategies that stabilize both the catalyst bulk structure and reaction interface in OER. Here, we report a dual-modification strategy combining bulk Cr substitution with Si surface modification to simultaneously enhance the intrinsic activity and stability of RuO2-based anode in PEMWE. Cr doping modulates the Ru valence state in the bulk phase, promoting charge transfer while suppressing Ru overoxidation, whereas Si modification stabilizes the reaction interface by inhibiting catalyst reconstruction and protecting the Cr dopant. The resulting catalyst achieves stable operation in PEMWE at 2 A cm-2 and 1.65 V. This work provides new insights into the development of RuO2-based catalysts and electrodes for PEMWEs.

Metal-nitrogen-carbon (M-N-C) catalysts have attracted widespread attention due to their potential in promoting the electrochemical oxygen reduction reaction (ORR) for the selective production of hydrogen peroxide (H2O2). However, the effects of their diverse structures and complex compositions on the catalytic performance remain poorly understood. Herein, systematic theoretical calculations reveal that the Pd-N-C based single-atom catalyst featuring a 1 : 1 ratio of pyridinic and pyrrolic nitrogen adopts a centrosymmetric PdN4 structure (PdSAN2-2C), and the Pd dz2 orbital can strongly interact with the O 2p orbital of the adsorbed OOH intermediate, thereby strengthening its adsorption and facilitating subsequent conversion to H2O2. Guided by the theoretical insights, the PdSAN2-2C catalyst and a novel Pd@PdSAN2-2C core-shell catalyst with Pd nanoparticles encapsulated by an ultrathin PdSAN2-2C shell are synthesized, and the latter exhibits a remarkable H2O2 selectivity of 97% and a high yield of 35.88 mol g cat -1 h-1 at an industrially relevant current density of 200 mA cm-2, along with superior operational stability. This combined theoretical and experimental study provides useful guidance for the rational design of high-efficiency M-N-C catalysts for selective electrocatalysis.

Orbital pacing of environmental changes during the Late Devonian-Early Carboniferous (Famennian-Viséan, ~ 372-330 Ma) greenhouse Earth is investigated using high-resolution gamma-ray (GR) logs, chemostratigraphy (ICP-OES, ICP-MS, pXRF), and cyclostratigraphic analysis (multitaper method, wavelet transforms, Fischer plots, Dynamic Noise after Orbital Tuning sea-level modeling) of two petroleum wells from the Jurgurra Terrace, Canning Basin, Western Australia. The sedimentary successions (Nullara, May River, Laurel, Anderson formations) reveal a ubiquitous ~ 5-Myr orbital eccentricity amplitude modulation cycle, along with shorter Milankovitch cycles (405-kyr long-eccentricity, 100-kyr short-eccentricity, 40-50-kyr obliquity, 20-25-kyr precession), and sedimentation rates of 3.5-4.5 cm/kyr derived from evolutionary Time Optimization (eTimeOpt) and orbital tuning. Key findings are: (1) The Hangenberg Event (HE; ~ 3925-4030 m in Rafael 1) and Lower Alum Shale Event (LASE; ~ 3690-3770 m) coincide with 405-kyr eccentricity maxima, imposing monsoonal intensification, nutrient input, and euxinia (recorded by high V/Cr, U/Th, and organic carbon burial). (2) The Late Tournaisian Cooling Event (LTCE; ~ 3500 m) is synchronous with 100-kyr eccentricity-driven glacial-interglacial cycles, with lowered sea level, high Rb/Sr values, and siliciclastic progradation. (3) Wavelet analysis reveals a hierarchical orbital structure in which precession-paced ventilation ended anoxic intervals (e.g., post-HE re-oxygenation), whereas Fischer plots show highstand systems tracts equate to condensed, organic-rich sediment at eccentricity maxima. Geochemical proxies (Sr/Ba, Mg/Ca) also record salinity fluctuations that can be linked to orbital-scale hydrological cycling. DYNOT modeling illustrates that ~ 5-Myr amplitude modulation cycles controlled long-term climate stability, enhancing redox and sea-level extremes. These cycles, supported by global analogs (Ordovician-Silurian, Late Cenozoic), emphasize orbital forcing as the leading cause of greenhouse climate instability and its implications for determining Earth's climatic sensitivity in the absence of ice. The research connects celestial mechanics and Devonian-Carboniferous environmental disasters with improved predictive models for orbital signatures in the sedimentary record.

Quasi-solid-state lithium metal batteries (QSSLMBs) hold great promise for next-generation energy storage but face major challenges for applications, including air instability of electrolytes, high synthesis cost, and poor interfacial compatibility. Here, La(OH)3-based Li+ conductor Li0.15Sr0.525La0.6(OH)3 (LSLOH) is reported, which is air-stable and cost-effective. LSLOH serves as an ionic conductor exhibiting Li⁺ conductivity of 0.1 mS cm-1 at 30 °C. To improve interfacial transport, LSLOH is incorporated into a polyethylene oxide (PEO)-LiTFSI polymer electrolyte (PL) to form a quasi-solid-state electrolyte (PL-LSLOH). LSLOH provides additional Li⁺ transport channels, while La3+ and Sr2+ interact with TFSI- to promote Li⁺ mobility. Moreover, LSLOH induces the formation of a LiOH and Li2O-rich solid electrolyte interphase, effectively suppressing Li dendrite growth. As a result, the LiNi0.6Co0.1Mn0.3O2 | PL-LSLOH | Li pouch cells achieve 2.2 mAh cm-2 at 0.83 mA cm-2 (with cathode loading of 19 mg cm-2) over 200 cycles with 92.5% initial capacity retention, underscoring the potential for scale-up. For the first time, this work demonstrates La(OH)3-based lithium ionic conductors and electrolyte design that address key barriers to the QSSLMBs.

Exploring electrocatalysts that possess both high activity and long-term durability is essential for the practical implementation of seawater electrolysis; however, achieving this goal remains a major bottleneck. Herein, a spin engineering strategy is proposed for antiperovskite nitride (CuNNi3-xMox) to boost its inherent catalytic activity. The partial substitution of Ni sites with Mo atoms induces a transition from low-spin state Ni2+ (eg2 t2g6) to high-spin state Ni3+(eg2 t2g5). The Mo-substituted catalyst exhibits superior electrocatalytic performance, yielding low overpotentials of 212 mV for the hydrogen evolution reaction (HER) and 453 mV for the oxygen evolution reaction (OER) at a current density of 500 mA cm-2. The practical viability of the spin-engineered antiperovskite catalyst is further demonstrated in an overall seawater electrolysis setup, which maintains stable operation at 500 mA cm-2 for over 1000 h. The experiments and density functional theory calculations reveal that spin state modulation reduces the electron population in the σ* orbitals, thereby strengthening *OH adsorption at Ni sites. This optimizes the binding energy of *OH and promotes the transformation to the active NiOOH phase, ultimately enhancing the OER kinetics.

High-temperature operation enhances the efficiency and design simplicity of electrochemical devices, but conventional polymer membranes lose proton conductivity rapidly due to dehydration. Atomically thin nanosheets can selectively transport thermal protons through nanoscale corrugations and quantum tunneling, making them promising for high-temperature proton-conducting membranes. However, stacked nanosheet assemblies often suffer from poor proton transport between layers. We built nanosheet-based membranes by bridging individual nanosheets using nanoconfined phosphoric acid. This architecture enables low-tortuosity, synergistic proton transport via both through-nanosheet conduction and hydrogen bond-mediated hopping along confined acid layers, resulting in ultrafast, stable proton conduction under anhydrous high-temperature conditions. A polyethylenimine-functionalized graphene/boron nitride bilayer membrane achieves a proton conductivity of 166 millisiemens per centimeter and delivers a power density of 1011 milliwatts per square centimeter in hydrogen fuel cells at 250°C, outperforming most previously reported anhydrous proton-conducting membranes. Furthermore, it exhibits superior methanol tolerance, achieving 502 milliwatts per square centimeter on concentrated methanol. This work offers a versatile platform for next-generation high-temperature proton-conducting membranes.

The imidazole-[1,5-a]-pyridine derivatives were recently synthesized and showed remarkable bioactivity against three cancer cell lines, but an understanding of their activities is still missing. To prompt a detailed investigation into their molecular binding mechanisms, we carried out a comprehensive computational workflow for structure-based drug design. The protocol encompasses (i) ligand polarization using quantum chemical calculations, (ii) docking algorithms to generate initial protein-ligand conformations, (iii) molecular dynamics simulations to evaluate ligand diffusion within the protein pocket, and (iv) binding free energy calculations through the umbrella sampling molecular dynamics method. The inherent flexibility of the epidermal growth factor receptor (EGFR) kinase protein in an aqueous environment challenges the stability of ligand-protein associations. Of the 15 imidazole-pyridine compounds considered, after completing a total simulation time of 1.1 μs, only three compounds have been found to possess strong interactions with critical residues in the allosteric pocket of the EGFR inactive conformation in which the electrostatic potential energies play an important role. Notably, the compound named 3h389 carries out an exceptionally large binding free energy, outperforming the well-known allosteric inhibitor EAI045 considered a reference. More interestingly, the EGFR conformational changes under both 3h389 and EAI045 binding are similar. These results promote the imidazole-[1,5-a] compound denoted as 3h389 to be a highly strong candidate for a preclinical evaluation in cancer therapy. If such an evaluation can be performed, it underlines the utility of our computational pipeline for drug discovery efforts.

The development of advanced anode materials is critical for improving the efficiency and durability of alkali-ion batteries. In this study, large-scale molecular dynamics simulations are employed to investigate the transport properties of A2M6O13 (A = Li, Na; M = Ti, Zr) compounds in mono-, bi-crystalline and composite forms. Grain boundaries exert a decisive influence on ion migration in enhancing Na+ mobility in bi-Na2Zr6O13 but slightly restrict transport in bi-Na2Ti6O13. Composite architectures integrating both Li- and Na-based phases (Li2Zr6O13@Na2Ti6O13, LZNTO; Li2Ti6O13@Na2Zr6O13, LTNZO) exhibit superior conductivity compared to Na-only counterparts, underscoring the higher intrinsic mobility of Li+ ions. Population-weighted mean square displacement analysis confirms that effective diffusivity and conductivity in dual-cation composites are mathematically equivalent to the sum of species-resolved contributions, thereby capturing simultaneous transport effects. Of the studied systems, Na2Ti6O13 demonstrates excellent Na+ transport with the lowest activation energy, while Li-containing composites achieve moderate conductivity through synergistic Li+/Na+ migration. These findings provide evidence of synchronized transport in dual-cation titanate/zirconate composites, establishing LZNTO and LTNZO as promising anode candidates for next generation Li-Na dual-cation battery systems.

Developing highly active and stable bifunctional electrocatalysts for the oxygen reduction and evolution reactions (ORR/OER) is a key factor in enabling high-performance rechargeable Zn-air batteries (ZABs). Herein, a simple phosphorization strategy is employed to induce CoOx-N-C precursors transformed into a composite material composed of cobalt phosphate nanoparticles anchored on N, P-dual-doped carbon (P-CoOx@NPC-700), which demonstrates superior bifunctional electrocatalytic activity to the benchmark Pt/C-RuO2 combination. Based on in situ spectroscopy experiments and structural evolution information, it reveals that the super OER activity mainly originates from active CoOOH species easily formed by reconstruction, while metal-N sites and dual-doping carbon are greatly responsible for ORR activity. Besides, the key intermediates, namely *O2-, *OOH, and *OH species, are also visually detected, unveiling the efficient 4e- pathway. Operando Bode plots further confirm the rapid charge transfer process rate on the catalyst surface. Collectively, these beneficial features ensure the excellent bifunctional catalytic activity of P-CoOx@NPC-700. Accordingly, the assembled P-CoOx@NPC-700-based rechargeable ZAB displays a significant specific capacity of 770 mAh g-1 and remarkable long-term stability exceeding 1500 h. These mechanistic explorations provide novel insights into the rational design of bifunctional oxygen electrocatalysts toward practical energy devices.

Heterointerfaces in composite electrodes play critical roles in catalytic performance, but methods for precise optimization of them are still lacking and remain challenging. Here, we propose an innovative ion-directional migration strategy to achieve precise optimization of heterointerfaces in a composite electrode of a solid oxide electrolysis cell (SOEC) for ultraefficient CO2 electrolysis. Specifically, a composite electrode composed of Sr2Fe1.5Mo0.5O6-δ perovskite and Ru0.05Ce0.95O2 fluorite with a Ru loading of only 0.89 wt % (denoted as SFM-005Ru@CeO2) is elaborately designed. Thermal treatment induces directed migration of Ru ions from the fluorite phase to the perovskite-fluorite heterointerfaces and subsurfaces of Sr2Fe1.5Mo0.5O6-δ, enabling precise optimization of the oxygen vacancy concentration and the electronic environment of Fe cations inside the perovskite phase at the subsurface, thereby markedly enhancing O2-/e- conductivity and CO2 reduction reaction (CO2RR) activity. Impressively, a SOEC supported by an La0.8Sr0.2Ga0.8Mg0.2O3-δ (LSGM, 140 μm) electrolyte and employing the SFM-005Ru@CeO2 composite with a precisely optimized heterointerface as the cathode delivers an ultrahigh current density of 3.80 A cm-2 @1.5 V at 800 °C for direct CO2 electrolysis, superior to all previously reported electrodes. It also shows excellent stability over 200 h under harsh operating conditions (750 °C, 1.6 A cm-2). This work opens up a new avenue to improve the performance of composite materials in various catalytic systems through precise heterointerface engineering.

Protonic ceramic fuel cells (PCFCs) are promising electrochemical power generation devices, yet the ion diffusion behavior within their electrolyte bulk under real operating conditions remains poorly understood, hindering further development from both materials design and operation parameters optimization. This study tackles this issue of the benchmark protonic BaZr0.1Ce0.7Y0.1Yb0.1O3-δ (BZCYYb) electrolyte using a combined tool of electrochemical impedance spectroscopy (EIS), single cell testing under varying conditions, H2O-temperature-programmed desorption coupled with mass spectrometry, time-of-flight secondary ion mass spectrometry characterization, and theoretical calculations. Before the hydration, EIS test confirms BZCYYb is an excellent oxygen-ion conductor at intermediate temperatures. Upon exposure to humidified air, it transitions to a mixed proton and oxygen-ion conductor due to water uptake. Under dry hydrogen atmosphere, protonation proceeds via a newly identified mechanism, hydrogenation of oxygen at grain boundaries, along with hydration from in situ water generation at the cathode during polarization, eliminating the need for pre-humidified fuel gas when operating on hydrogen. At temperatures above 600°C, dehydration dominates, even in humidified conditions, further shifting the electrolyte to a mixed proton and oxygen-ion conductor. These findings offer critical insights for the ion diffusion in protonic perovskites and facilitate the rational design of next-generation PCFCs.

Developing gas sensors that combine ultrahigh sensitivity, chemical selectivity, and rapid recovery is crucial for next-generation environmental and industrial monitoring technologies. Here, density functional theory is employed to unravel the structural, electronic, and interfacial mechanisms governing CO and CO2 detection on pristine, single-doped, and AuB co-doped silicene/MoS2 heterostructures. Phonon and formation-energy analyses confirm that AuB co-doping markedly enhances thermodynamic and dynamic stability while inducing a semiconductor-to-metal transition through hybridized Au d, B p, and Si p states near the Fermi level. The resulting metallic character enables efficient carrier delocalization and rapid electronic response. Adsorption, charge-density-difference, and periodic energy decomposition analyses reveal distinct interaction pathways: CO adsorption arises primarily from orbital hybridization between Au d and C p orbitals, whereas CO2 binding is dominated by electrostatic attraction and B p-O p coupling. Balanced electrostatic and orbital components, together with moderate Pauli repulsion, ensure strong yet reversible adsorption, promoting fast charge transfer without surface trapping. The AuB co-doped interface achieves the highest performance, exhibiting charge transfer up to 0.0104e and recovery times as short as 0.050 ns, surpassing most reported two-dimensional sensors. These ultimate effects of Au-induced polarization and B-mediated electron acceptance establish a tunable electronic platform that simultaneously enhances sensitivity, selectivity, and reusability. This work provides atomistic insight into dopant-controlled interfacial chemistry and charts a rational pathway for designing multifunctional 2D heterostructure sensors with rapid, reliable, and energy-efficient gas detection.

Electrochemical nitrate reduction to ammonia offers environmental and energy benefits, but progress is hindered by sluggish multistep proton-coupled electron transfers and competing side reactions. Here, we introduce an antiperovskite CuNCo3 catalyst featuring a 3d-3d interaction framework. This framework stabilizes spin-selective Co sites even upon surface Co-N bond cleavage and drives asymmetric nitrate consumption. CuNCo3 achieves 100% Faradaic efficiency and an NH3 production rate of 124.6 mg mgcat -1 h-1 at -0.4 V vs. RHE. Operando XAS, XES, and ATR-FTIR directly link the evolution of spin-selective Co sites with specific NO3RR intermediates, revealing that spin-selective Co sites lower hydrogenation barriers and accelerate key steps. These results demonstrate that spin-selective anti-perovskite frameworks provide a robust, earth-abundant platform for high-performance nitrate-to-ammonia electrocatalysts.

The key challenges for commercializing reversible proton ceramic electrochemical cells (R-PCECs) are the insufficient proton conductivity and inferior thermomechanical stability of oxygen electrodes in air with water vapor. We report a multielement micro-doped BaCoO3-δ-based perovskite material, in which disorder is induced in the ionic substructure to maximize the oxygen-water reaction activity. Atom probe tomography and density functional theory calculations reveal that reduced proton adsorption/diffusion energy barriers are triggered by homogeneous ion distributions in the perovskite oxide. Moreover, the thermally driven mild oxygen release can be further offset by beneficial proton uptake, thereby increasing the thermomechanical durability of the oxygen electrode. The resulting R-PCECs obtain a peak power density of 1.56 W cm-2 and an electrolysis current density of 2.0 A cm-2@1.3 V at 600 °C while demonstrating long-term stability exceeding 780 hours, with degradation rates of 19.3 and 16.9 μV h-1 in fuel cell and electrolysis modes, respectively.

The direct electrosynthesis of value-added esters from carbon monoxide (CO) represents a promising strategy for sustainable carbon utilization. In this study, we report the synthesis of propyl acetate with a faradaic efficiency of 16.5% and a partial current density reaching up to 24.7 mA cm-2 via CO electrolysis on a polarized Cu/Cu3N interface. Comprehensive mechanistic investigations elucidate a dual-pathway mechanism: ketene undergoes nucleophilic addition with n-propanol; and C2-C3 coupling occurs between nucleophilic *CH2CO and electrophilic intermediates such as *COHCOCO. Charge redistribution and interfacial polarization induced by the Cu/Cu3N interface reduce the activation barrier for the electrophilic addition between C2-C3 intermediates. These findings offer an alternative and sustainable pathway for the synthesis of esters through direct CO electroreduction.

As electronic chip technology advances toward miniaturization, integration, and high-frequency capabilities, along with the continuous increase in device power density, the high thermal conductivity (TC) of polymers becomes increasingly important in thermal management for flexible electronics and optoelectronics. However, the poor thermal conduction of polymers is always an obstacle. To this end, this paper proposed a novel machine learning-assisted framework that simultaneously realizes the rapid screening and rational design of polymers with high thermal conductivity (TC > 0.40 W m-1 K-1). The deep neural network model was trained to map the relationships between the microstructures and TCs of polymers, and it enabled high-throughput screening for highly thermally conductive candidates in the predefined exploration space. Further, we extracted some promising fragments from the discovered polymers and designed a series of innovative, highly thermally conductive structures by combining the Monte Carlo tree search algorithm and molecular generation rules. Ultimately, we demonstrated the beneficial impact of chain stiffness on TC, relating it to the chain conformation and the distribution of bond strengths in the amorphous systems. This two-pronged strategy, transitioning from discovery toward design, provides a rational and efficient avenue for accelerating the exploitation of polymers with high TC and other desired properties.

Solid oxide electrochemical reactors (SOERs) offer a compelling pathway for upgrading feedstocks into value-added chemicals using renewable electricity, in which electrode reaction kinetics can be precisely regulated by external electricity to surpass reaction thermodynamic limitations. However, the practical deployment of SOERs remains constrained by low product yields and instability. Existing studies have largely focused on isolated material innovations and have reported scattered performance data under seemingly similar conditions, lacking an integrated perspective that bridges material design, device engineering, and electrochemical coupling. Here, we present a comprehensive review of both protonic and oxygen-ion-conducting SOERs for chemical synthesis. We first outline reaction mechanisms and cell configurations across key reactions, including cathodic CO2 upgrading, anodic methane coupling, alkane-to-olefin conversion, and their hybrid pathways, establishing a foundation for next-generation material development. We then summarize the critical factors governing conversion efficiency, product selectivity, and operation stability from both electrochemical and catalytic perspectives. Subsequently, recent advances in electrode development for enhancing electrochemical performance and product yields are summarized and compared. Finally, future opportunities and research directions are outlined to accelerate the commercial translation of SOER technologies. This review provides a framework for understanding complex SOER-driven chemical upgrading and offers guidance for its development.

Trame is an open-source, Python-based, scalable integration framework for visual analytics. It is the culmination of decades of work-by a large and active community-beginning with the creation of VTK, the growth of ParaView as a premier high-performance, client-server computing system, and more recently the creation of web tools, such as VTK.js and VTK.wasm. As an integration environment, trame relies on open-source standards and tools that can be easily combined into effective computing solutions. We have long recognized that impactful analytics tools must be ubiquitous-meaning they run on all major computing platforms-and integrate/interoperate easily with external packages, such as data systems and processing tools, application UI frameworks, and 2-D/3-D graphical libraries. In this article, we present the architecture and use of trame for applications ranging from simple dashboards to complex workflow-based applications. We also describe examples that readily incorporate external tools and run without coding changes on desktop, mobile, cloud, client-server, and interactive computing notebooks, such as Jupyter.

The demand for high-capacity anode materials beyond conventional graphite has intensified research into alternative candidates for next-generation lithium-ion and sodium-ion batteries. Germanium phosphides emerge as promising materials, combining germanium's high theoretical capacity with phosphorus's structural versatility and potential for improved cycling stability. We employ first-principles density functional theory calculations to systematically investigate the mechanical, electronic, and thermodynamic properties of three GeP polymorphs (monoclinic, tetragonal, cubic) and rhombohedral [Formula: see text] as potential anode materials. Our comprehensive analysis reveals that polymorphism critically influences anode performance through distinct mechanical and electronic characteristics. GeP-cubic exhibits mechanical instability, rendering it unsuitable for practical applications. GeP-tetragonal shows the highest stiffness (bulk modulus 79.4 GPa, Young's modulus 170.7 GPa) but pronounced brittleness (Pugh's ratio K/G = 1.06), potentially limiting cycling durability. GeP-monoclinic offers greater mechanical compliance (bulk modulus 32.1 GPa) but suffers from extreme elastic anisotropy (universal anisotropy index A[Formula: see text] = 7.90), which may lead to non-uniform stress distribution and structural degradation during cycling. In contrast, [Formula: see text] demonstrates an optimal balance of properties with intermediate mechanical stiffness (bulk modulus 61.0 GPa, Young's modulus 121.6 GPa), low elastic anisotropy (A[Formula: see text] = 0.77). Electronic structure calculations reveal metallic conductivity for GeP-tetragonal, GeP-cubic, and [Formula: see text], ensuring efficient charge transport during battery operation. These findings establish [Formula: see text] as the most promising candidate among the studied materials, offering balanced mechanical resilience, thermal robustness, and isotropic properties essential for stable long-term cycling performance in practical battery applications.