Recent lbnl_et_esdr items

How Does Water Dissociation Work in Bipolar Membranes?

Wed, 10 Jun 2026 00:00:00 +0000

Bipolar membranes (BPMs) create counteracting spatial gradients of pH and electrostatic potential in electrochemical systems, enabling applications in pH regulation, electrocatalysis, and separations. At the polarized junction of a BPM the water dissociation (WD, 2H2O ⇌ H3O+ + OH-) reaction can be driven, but it remains poorly understood. In this Perspective, we integrate molecular insights from bulk-water autoionization and the associated field effects with continuum descriptions of BPM electrostatics and experimental WD kinetic analyses to describe possible mechanisms of voltage-driven WD. Pristine BPM junctions highlight both the limits of primarily electric-field-driven WD and the practical challenges of junction stability at extreme reverse bias. Introducing heterogeneous catalyst layers, commonly metal oxides and graphene oxides, accelerates WD by orders of magnitude through hypothesized coupled effects in which surface acid-base functionality and high-density hydroxyl sites...

Formation of Non-Doped Cubic Lithium Lanthanum Zirconium Oxide Nanofibers: Insights from In Situ Synchrotron X-Ray Scattering

Wed, 10 Jun 2026 00:00:00 +0000

This study investigates the formation mechanism of non-doped cubic lithium lanthanum zirconium oxide (c-LLZO) nanofibers using in situ synchrotron X-ray scattering techniques. Electrospun polymer precursor nanofibers were annealed at temperatures up to 800 °C, enabling real-time tracking of phase transitions via simultaneous small-angle X-ray scattering (SAXS), wide-angle X-ray scattering (WAXS), and evolved CO2 gas analysis. The results reveal a three-step transformation pathway: polymer decomposition, formation of La2Zr2O7 (LZO), and direct conversion of LZO to c-LLZO without intermediate tetragonal phases detected within the sensitivity of our in situ WAXS measurement. Cryo-electron energy loss spectroscopy (EELS) further elucidates the role of lithium diffusion, showing Li enrichment at fiber surfaces and Li deficiency in the interior, which stabilizes the cubic phase. This Li segregation effect in nanostructured LLZO materials extends beyond the previously reported size effect....

Author Correction: An autonomous laboratory for the accelerated synthesis of inorganic materials

Tue, 9 Jun 2026 00:00:00 +0000

Correction to: Naturehttps://doi.org/10.1038/s41586-023-06734-w Published online 29 November 2023 Following publication of this article, concerns were raised about the unambiguous identification of the compound structures using diffraction as well as the original claims of material novelty. We acknowledge that the original claims of material novelty were subject to misinterpretation—their intention was to indicate that the materials were new to the prediction platform, not necessarily new to science. The article text has been updated to reflect this in the HTML and PDF versions of the article. For a detailed breakdown of the textual changes, please see the annotated PDF article file available as Supplementary Information accompanying this amendment. In addition, we have manually re-analyzed the diffraction patterns and have confirmed that the prediction platform came to the correct conclusion in 36 of its 40 reported successes, with 4 compounds being inconclusive. This re-analysis...

Colloidal stability and aggregation of polyethylene (PE) nanoplastics under UV weathering and PFOA contamination

Fri, 22 May 2026 00:00:00 +0000

The colloidal stability of polyethylene nanoplastics (PE NPs) impacts their environmental fate. UV weathering and pollutant adsorption modify the surface of nanoparticles, alter particle-particle interactions and, in turn, modulate their colloidal stability. This study reports on the colloidal stability of 200 nm PE NPs as a function of salt concentration and surface treatment. Colloidal stability is determined for the as made particles, after UV weathering, and in the presence of perfluorooctanic acid (PFOA). Aggregation kinetics is determined using dynamic light scattering and zeta potentials. The surface properties of the PE NPs are characterized using FT-IR spectroscopy, tensiometry, and adhesion measurements. Pristine PE NPs are colloidally stable in dispersions below ∼0.1 mol L^-1, but rapidly aggregate at higher salt concentrations. Environmental modifications have contrasting effects on PE NP stability. The presence of PFOA does not significantly impact the overall...

Stress-aided thermal activation of crack propagation in multidentate hydrogen bonding adhesives.

Fri, 22 May 2026 00:00:00 +0000

Adhesives containing multidentate hydrogen bonding moieties are gaining prominence for their ability to adhere strongly underwater. Previous studies attributed their remarkable underwater adhesion to the multiple adjacent attachment points within a moiety stabilizing the bond, enabling cooperative hydrogen bonding. However, as adhesion involves multiple coupled phenomena, isolating the contribution of individual bonds to the adhesive strength remains challenging. Here we investigate the relationship between peeling velocity and adhesion over a range of temperatures to estimate the activation energy of the chemical bonds that fracture at the adhesive interface. We utilize a model epoxy modified by the addition of tridentate hydrogen bonding moieties (DGEBA-Tris). We report on the effect of curing, debonding temperature, and crack velocity on the adhesive strength at the DGEBA-Tris/mica interface. Adhesion is measured using self-arrested crack propagation to probe the threshold...

Consumer safety-oriented scheduling of rotating power outages during heat waves

Thu, 21 May 2026 00:00:00 +0000

Extreme heat events have widespread effects on power systems, reducing available generation capacity, limiting transmission capabilities, and causing unusual demand patterns on the consumer side. As these combined effects expose bulk transmission systems to potential large-scale blackouts, utilities may be required to schedule and apply rotating outages, by temporarily and alternately disconnecting distribution substations to reduce overload. However, utilities lack mechanisms to inform these events, exacerbating the negative effects of heat waves on affected communities. This paper introduces a novel framework for scheduling rotating outages during heat waves while considering impacts on consumers’ safety. Instead of random sequential load shedding, we propose a methodology to rotate power outages considering a metric that quantifies the indoor overheating risk of groups of consumers during a power outage. The overheating risk is derived from a detailed building simulation using...

Operation-Induced BiVO4 Surface Reconstruction Modulates Photoelectrochemical Glycerol Photooxidation Stability and Activity

Thu, 7 May 2026 00:00:00 +0000

Operation-Induced BiVO4 Surface Reconstruction Modulates Photoelectrochemical Glycerol Photooxidation Stability and Activity

Oxygen-tolerant CO 2 capture using protected redox-driven reverse bias bipolar membrane electrodialysis

Wed, 6 May 2026 00:00:00 +0000

Electrochemical methods for carbon capture potentially have the advantage of low cost and low energy consumption. The practical applicability of pH-swing carbon capture processes driven by proton-coupled redox-active molecules has been limited by the sensitivity of reduced molecules to oxidation by O2. In those CO2 capture processes, the molecules are reduced, basifying the electrolyte; the electrolyte containing the reduced molecules is exposed to air or flue gas containing CO2 but also containing enough O2 to oxidize the molecules. O2 sensitivity would not be problematic if the electrolyte that captures CO2 contains the oxidized form of the molecule instead; this can be accomplished by switching from an electron-driven system to an ion-driven system. We report the development and performance of a two-chamber flow cell incorporating a reverse-bias bipolar membrane (BPM) and non-proton-coupled redox-active molecules for ion-driven pH-swing. When using ferri/ferrocyanide electrolytes...

hashin_shtrikman_mp: a package for the optimal design and discovery of multi-phase composite materials

Wed, 6 May 2026 00:00:00 +0000

hashin_shtrikman_mp: a package for the optimal design and discovery of multi-phase composite materials

Processing-Dependent Structure and Poroelasticity of Nafion in Liquid Water

Tue, 5 May 2026 00:00:00 +0000

Ionomers act as the solid polymer electrolyte membrane in many modern electrochemical devices, yet the role of their nanostructure in modulating the poroelastic response remains poorly understood, especially in liquid water, where few techniques can measure simultaneous transport-mechanical properties. Poroelastic Relaxation Indentation (PRI) is uniquely suited for measuring time-dependent transport-mechanical properties of porous solids, specifically hydraulic diffusivity, elastic modulus, Poisson’s ratio, and intrinsic permeability, for porous solids. While ionomers such as Nafion are not porous in the typical sense, Nafion has a nanophase-segregated structure that, when fully swollen in liquid water, behaves as a poroelastic solid with a coupled mechanical-transport response. Using a poroelastic framework, we investigate how casting and pretreatment of Nafion membranes alter their poroelastic response in liquid environments. We characterize both extruded and dispersion-cast...

Enhancing supply resilience for critical materials: case study of gallium supply in the United States

Fri, 1 May 2026 00:00:00 +0000

Accelerating energy technology development will increase demand for critical raw materials, such as gallium, that enable clean energy technologies. Processing of gallium is concentrated in mainland China (98 % of global production in 2023), resulting in high supply risks for importing countries. To investigate pathways for more resilient supply, we develop a material flow analysis and apply it to the United States, showing the impacts of future domestic primary raw material production and end-of-life (EoL) product recycling on reducing import reliance of raw gallium metal. We complement this analysis with a techno-economic assessment of North American gallium production costs under various demand growth scenarios. Our results indicate that sufficient domestic feedstocks exist to meet U.S. demand under most scenarios by 2035, while EoL recycling can supply up to 50 % under a low-demand growth scenario. Domestic primary production shows significant cost advantages over gallium recycling.

Understanding Operando Water Management in Hydroxide‐Exchange‐Membrane Fuel Cells

Fri, 24 Apr 2026 00:00:00 +0000

ABSTRACT The water balance in hydroxide‐exchange‐membrane fuel cells (HEMFCs) is a key challenge for improved performance and durability, intimately linked with the various interfaces and coupled phenomena. For every 4 electrons produced, 4 water molecules are generated in the anode and 2 consumed in the cathode, while electroosmosis transports water across the HEM from the cathode to the anode. Consequently, a concentration gradient drives water back, from anode to cathode. Ineffective water management could lead to cathode dry‐out, limiting reaction rate and causing ionomer degradation, or to anode flooding. To address these concerns, it is critical to measure the water transport operando . Herein, a home‐built water‐flux station is used to measure total water flux during cell operation with different inlet relative humidities and back pressures. Increasing the HEM thickness fourfold decreases the water flux at high current density, and utilizing microporous layers on both...

Synergistic ruthenium single-atom and nanoparticles in nickel as cooperative catalysts for the alkaline hydrogen evolution reaction

Thu, 23 Apr 2026 00:00:00 +0000

Efficient hydrogen evolution reaction (HER) catalysts that reduce the use of noble metals and can be synthesized on a large scale are essential for advancing anion exchange membrane water electrolyzers (AEMWEs) toward commercialization. Herein, we present a composite catalyst in which Ru nanoparticles coexist with Ru single-atom alloys (SAAs) dispersed within Ni nanoparticles (Ru-SAA/Ni), creating a highly active HER electrocatalyst. Using a one-pot and scalable synthesis method, we can tune the material composition from SAA, i.e. materials containing atomically dispersed Ru atoms (with ≤0.4 at% Ru) to composite structures in which SAAs coexist with Ru NPs. Comprehensive characterization using XPS, XAS, and TEM confirms Ru-SAA formation at a low Ru content and composite structures at higher contents. Electrochemical evaluations conducted in a three-electrode setup reveal that Ru-SAA/Ni composites achieve HER performance on par with that of Pt/C. Computational insights suggest...

Are Capacity and Energy Loss Equivalent Metrics for Battery Aging Reporting?

Thu, 23 Apr 2026 00:00:00 +0000

Abstract Battery aging in research publications and manufacturer specification sheets for individual cells is commonly reported as capacity (Ah) versus cycle number. However, the key measured quantity in battery-powered devices is energy (Wh), which is derived from integrating capacity with voltage. In this work, we compare the rate of capacity and energy loss across a wide range of Li-ion single-cell cycling studies with different positive electrode chemistries, charge–discharge rates, and temperatures. We find that the relative rate of discharge energy loss varies with cycling conditions. For many cells cycled under moderate conditions, the rate of discharge energy fade is only slightly faster than the rate of discharge capacity fade. However, some cells demonstrated up to a 15% decline in cycle count when 80% energy retention rather than 80% capacity retention was used as the end-of-life metric. These results highlight the importance of reporting cell aging based on energy...

Zinc treatment to enhance nickel electrode performance for liquid alkaline water electrolyzers

Wed, 22 Apr 2026 00:00:00 +0000

Raney Ni treatment is introduced to the surface of Ni mesh anode electrodes, enhancing liquid alkaline water electrolyzer performance. The surface of the Ni mesh is alloyed with Zn, deposited by either an aqueous infiltration of Zn salt or direct reaction with Zn foil. The extent of alloying is controlled by a heat treatment step. For both processes, fine porosity and enhanced surface area are obtained after leaching the Zn out of the surface alloy layer. The observed electrode surface structure and performance is quite sensitive to the thermal treatment temperature. The enhanced surface area improves full cell performance by 90 mV for infiltrated Zn treated at 600 °C and by 185 mV for Zn foil reacted at 425 °C (at 2 A cm−2 and 80 °C). The Zn treatment methods produce stable operating performance, exhibiting no decay after 150 h for the infiltrated Zn treated at 600 °C, and a decay rate of 4.6 μV h−1 over 100 h for the...

Designing the Platinum Catalyst Layer for Improved Performance and Durability in Anion Exchange Membrane Water Electrolysis

Wed, 22 Apr 2026 00:00:00 +0000

To lower the cost of hydrogen produced by anion exchange membrane water electrolysis (AEMWE), it is critical to reduce the use of platinum group metal (PGM) catalysts within the device. While iridium has been successfully replaced with PGM-free catalysts at the anode, platinum-based (Pt) cathode catalysts are still required to meet the activity and durability targets. This study investigates the impact of commercial Pt/C catalyst loading, ionomer type and content, and electrode fabrication method on the cathode catalyst layer properties and AEMWE performance with the aim of determining the feasibility of reduced Pt loadings. While increased Pt loading is found to improve beginning-of-life performance, the effects are minimal above 0.6 mg/cm². Ink characterization shows that ionomer type and content affect the ink stability, particle size, and percent of unbound ionomer, which further impact the homogeneity of the sprayed catalyst layers. The 5% PiperION cathode exhibited...

Foundation models for atomistic simulation of chemistry and materials

Wed, 22 Apr 2026 00:00:00 +0000

Conventional computational methods for modeling chemical and materials systems are limited by system size and timescale, forcing a trade-off between quantum-mechanical accuracy and the sampling needed for realistic observables. Large language and vision foundation models — pre-trained on massive datasets using transformer architectures — have revolutionized many fields. It is thus interesting to ask whether a foundation model — subject to suitable data, parameter scaling and training — could enable learned simulations of chemistry and materials. Here, we review the field of machine-learned interatomic potentials (MLIPs) and posit that scaling up large and diverse chemical and materials datasets and highly expressive architectures using advanced training strategies should result in models that are: more efficient, transferable, robust to out-of-distribution scenarios, and easier to fine-tune to a variety of downstream physical observables than models trained from scratch on...

Local pH control for impure-water-fed bipolar-membrane electrolyzers

Wed, 22 Apr 2026 00:00:00 +0000

Local pH control for impure-water-fed bipolar-membrane electrolyzers

Next-generation anodes for high-energy and low-cost sodium-ion batteries

Tue, 21 Apr 2026 00:00:00 +0000

Sodium-ion batteries (NIBs) are increasingly becoming commercially viable alternatives to lithium-ion batteries (LIBs), driven by sodium’s lower cost and greater resource availability. However, current NIB technology still falls short of established LIB systems, such as those based on LiFePO4, in both cost efficiency and energy density. Although since the early 2020s, industrial advances have raised NIB energy densities to around 175 Wh kg−1, performance remains limited by the relatively low specific capacity (typically 200–350 mAh g−1) and low tap density (0.3–1.0 g cm−3) of the prevailing hard carbon anodes. This Review analyses emerging anode materials that could unlock higher-energy and lower-cost NIBs, with a focus on high-capacity hard carbon and alloy-based systems. We discuss the latest progress, fundamental challenges and future directions in these anode materials across the key themes of electrode design, structure–property engineering and characterization. By offering...

Out-of-contact peeling caused by elastohydrodynamic deformation during viscous adhesion

Fri, 10 Apr 2026 00:00:00 +0000

We report on viscous adhesion measurements conducted in sphere-plane geometry between a rigid sphere and soft surfaces submerged in silicone oils. Increasing the surface compliance leads to a decrease in the adhesive strength due to elastohydrodynamic deformation of the soft surface during debonding. The force-displacement and fluid film thickness-time data are compared to an elastohydrodynamic model that incorporates the force measuring spring and finds good agreement between the model and data. We calculate the pressure distribution in the fluid and find that, in contrast to debonding from rigid surfaces, the pressure drop is non-monotonic and includes the presence of stagnation points within the fluid film when a soft surface is present. In addition, viscous adhesion in the presence of a soft surface leads to a debonding process that occurs via a peeling front (located at a stagnation point), even in the absence of solid-solid contact. As a result of mass conservation, the...

Dynamics of Irreversible Particle Adsorption to Fluid Interfaces

Fri, 10 Apr 2026 00:00:00 +0000

Understanding the dynamic adsorption of colloidal particles at fluid interfaces is essential for applications ranging from emulsion stabilization to interfacial assembly of functional materials. Adsorption dynamics is often described through diffusion-limited models (such as the Ward-Tordai framework) along with assuming dynamic equilibrium between the adsorbed and dispersed particles. However, most experiments show that particle adsorption is irreversible, and diffusion-limited models fail as the surface coverage goes beyond the dilute limit where particle crowding limits further adsorption. Here, we present a unified model that captures the transition from diffusion-limited to kinetic-limited regimes by coupling diffusion with a Random Sequential Adsorption (RSA)-based boundary condition that accounts for irreversible adsorption and particle blocking for a spherical droplet. Using both a microtensiometer and pendant drop tensiometry, we measure dynamic interfacial tension changes...

Droplet Formation and Growth Mechanisms in Reaction-Induced Spontaneous Emulsification of 3‑(Trimethoxysilyl) Propyl Methacrylate

Fri, 10 Apr 2026 00:00:00 +0000

Spontaneous emulsification of 3-(trimethoxysilyl) propyl methacrylate (TPM) can produce complex and active colloids, nanoparticles, or monodisperse Pickering emulsions. Despite the applicability of TPM in particle synthesis, the nucleation and growth mechanisms of TPM emulsions are still poorly understood. We investigate droplet formation and growth of TPM in aqueous solutions under quiescent conditions. Our results show that in the absence of stirring the mechanisms of diffusion and stranding likely drive the spontaneous emulsification of TPM through the formation of co-soluble species during hydrolysis. In addition, turbidity and dynamic light scattering experiments show that the pH modulates the growth mechanism. At pH 10.1, the droplets grow via Ostwald ripening, while at pH 11.5, the droplets grow via monomer addition. Adding surfactants [Tween, sodium dodecyl sulfate (SDS), or cetyltrimethylammonium bromide] leads to <100 nm droplets that are kinetically stable. The growth...

Distinct Contributions of Particle Adsorption and Interfacial Compression to the Surface Pressure of a Fluid Interface

Fri, 10 Apr 2026 00:00:00 +0000

Particle-laden interfaces stabilize emulsions and foams and can serve as a platform for multiscale materials. Favorable wetting of a particle to a fluid interface reduces the apparent interfacial tension through area replacement with a linear relationship between the apparent surface pressure and the particle area fraction. The area replacement model is widely employed, often up to particle area fraction reaching the maximum hexagonal packing. However, data directly supporting the area replacement model are limited, and the description ignores contributions from particle-particle interactions and does not describe the surface pressure during the compression of a particle-laden interface. This work reports on the direct validation of the area replacement model through the direct measurement of the adsorption energy, surface pressure, and area fraction of adsorbed particles. Experiments combining tensiometry and confocal imaging during the adsorption of colloidal particles to the...

Cooperative Tridentate Hydrogen-Bonding Interactions Enable Strong Underwater Adhesion

Fri, 10 Apr 2026 00:00:00 +0000

Multidentate hydrogen-bonding interactions are a promising strategy to improve underwater adhesion. Molecular and macroscale experiments have revealed an increase in underwater adhesion by incorporating multidentate H-bonding groups, but quantitatively relating the macroscale adhesive strength to cooperative hydrogen-bonding interactions remains challenging. Here, we investigate whether tridentate alcohol moieties incorporated in a model epoxy act cooperatively to enhance adhesion. We first demonstrate that incorporation of tridentate alcohol moieties leads to comparable adhesive strength with mica and aluminum in air and in water. We then show that the presence of tridentate groups leads to energy release rates that increase with an increase in crack velocity in air and in water, while materials lacking these groups do not display rate-dependent adhesion. We model the rate-dependent adhesion to estimate the activation energy of the interfacial bonds. Based on our data, we estimate...

Interface Stabilization in Adhesion Caused by Elastohydrodynamic Deformation

Fri, 10 Apr 2026 00:00:00 +0000

Interfacial instabilities are common phenomena observed during adhesion measurements involving viscoelastic polymers or fluids. Typical probe-tack adhesion measurements with soft adhesives are conducted with rigid probes. However, in many settings, such as for medical applications, adhesives make and break contact from soft surfaces such as skin. Here we study how detachment from soft probes alters the debonding mechanism of a model viscoelastic polymer film. We demonstrate that detachment from a soft probe suppresses Saffman-Taylor instabilities commonly encountered in adhesion. We suggest the mechanism for interface stabilization is elastohydrodynamic deformation of the probe and propose a scaling for the onset of stabilization.

Calibration of urban building energy model using smart meter data for district peak load prediction

Thu, 9 Apr 2026 00:00:00 +0000

Urban building energy modeling (UBEM) is a powerful approach to assessing baseline building energy performance and retrofits with new technologies across building stocks in cities. However, the accuracy of UBEM is often constrained by the limited availability of reliable data about building characteristics and operations, such as envelope efficiency levels, HVAC system performance, and end-use load patterns. Existing research has performed UBEM calibration using annual or monthly energy consumption data, which falls short when higher-resolution time series applications are needed, such as peak load prediction for utility operation planning. This study presents a new framework for calibrating building energy models at urban scale using smart meter data, targeting the accurate prediction of summer peak electricity loads to support robust grid planning. The framework first integrates various data sources to enhance baseline input assumptions for building models, and then calibrates...

Elucidating the Microscale Behavior and Phase Separation Kinetics of Thermally Responsive Ionic Liquid–Water Mixtures

Tue, 31 Mar 2026 00:00:00 +0000

Thermally responsive ionic liquids (ILs) exhibit liquid-liquid phase separation into a water-rich (WR) and ionic-liquid-rich (ILR) phase when heated above a lower critical solution temperature (LCST). This phase behavior has been leveraged for applications ranging from forward osmosis (FO) desalination, where the IL acts as a draw solute, to refrigeration and dehumidification cycles, where the IL acts as a liquid desiccant. While significant effort has been devoted to characterizing the thermodynamic and thermophysical properties of LCST ILs, their phase separation kinetics have not been investigated. In this work, we describe the macroscale phase separation kinetics (phase separation time) by gleaning insight into the microscale colloidal behavior of aqueous mixtures of four different materials, P₄₄₄₄TFA (tetrabutylphosphonium-2,4-trifluoroacetate), P₄₄₄₄DMBS (tetrabutylphosphonium-2,4-dimethyl-benzenesulfonate), N₄₄₄₄Sal (tetrabutylammonium salicylate),...

Relief Zones Enhance the Durability of Ultrathin Membranes in Electrochemical Conversion Devices

Tue, 31 Mar 2026 00:00:00 +0000

Premature failures in electrochemical conversion systems often result when membrane electrode assemblies (MEAs) use ultrathin (≤15 μm-thick) polymer electrolyte membranes, susceptible to mechanical degradation from stress concentrations arising from device-level integration. Herein, relief zones were developed to mitigate mechanical degradation by alleviating excess and nonuniform compression across active areas. Relief zones, created through ablation of carbonaceous diffusion media, enable seamless adaptation across MEA dimensions without need for hardware modifications. Demonstrated using fuel cells as a case study, accelerated stress tests revealed a 6-fold lifetime improvement (∼1500 h) compared to conventional edge-protected MEAs, decoupling device-level engineering effects from material limitations.

Resilient high-temperature reverse osmosis desalination membranes

Fri, 27 Mar 2026 00:00:00 +0000

Conventional thin-film composite (TFC) reverse osmosis (RO) membranes experience irreversible performance loss at high temperatures, restricting their use in industries with high-temperature streams, including oil and gas, pharmaceuticals, electronics, power generation, food production, and hybrid desalination plants. However, the mechanisms driving the performance decline of TFC membranes at high temperatures remain poorly understood. Herein, we combine controlled experiments, molecular dynamics simulations, and micromechanical modeling to elucidate TFC failure mechanisms and to evaluate thermally resilient thin-film cross-linked (TFX) composite membrane. Upon exposure to elevated temperatures (>60°C), salt rejection of TFC dropped from ~99 to <90%, with irreversible structural damage in the polysulfone layer, confirmed by scanning electron microscopy. In contrast, the TFX membrane maintained ~99% salt rejection and showed no signs of physical degradation up to 80°C. Our...

Robust dynamic operation of high temperature electrolysis solid oxide cells

Wed, 25 Mar 2026 00:00:00 +0000

This study evaluates the durability of Ni/YSZ-supported SOECs under dynamic operating conditions relevant to real-world applications. Systematic tests were conducted to assess cell performance under steam cycling (3 to 75% humidified H2), mode cycling between SOFC and SOEC operation, thermal cycling (150 to 750 °C at OCV, and 600 to 800 °C at 1.3V), and redox cycling (between 50% humidified H2 and 50% humidified N2). Steam cycling, mode cycling, and thermal cycling at OCV do not significantly accelerate performance degradation. Thermal cycling at 1.3V caused minimal damage within 600 to 800 °C. Full redox cycling (multi-hour oxidation holds) induced cell structural failure, while partial redox cycling (0.5 h holds) was tolerated. Extensive characterization revealed some material evolution, namely Sr and Co secondary phase formation, within the oxygen electrode due to La0.6Sr0.4Co0.2Fe0.8O3-δ instability, especially for steam cycling and mode cycling. Minimal...

Spectroelectrochemical Studies of Oxygen Evolution Reaction Kinetics for Surface-Incorporated Iron in Nickel Oxyhydroxide Electrocatalysts

Wed, 25 Mar 2026 00:00:00 +0000

Ni _x Fe_1-x O _y H _z is the state-of-the-art catalyst for the oxygen evolution reaction (OER) in alkaline water electrolyzers; however, understanding the impact of Fe on the active sites, reaction mechanism, and consequently intrinsic activity has been under intense debate. In this work, operando UV-vis spectroscopy was used to investigate Fe-free NiO _x H _y and NiO _x H _y with Fe selectively incorporated onto the surface. At oxygen-evolution potentials, similar oxidized nickel states were present before and after the Fe incorporation, with negligible changes in their redox potentials. However, the discharge kinetics of the Ni states show a substantial acceleration after the introduction of Fe, consistent with an increase in OER kinetics upon Fe incorporation and formation of active Ni-Fe species. Using optical spectroscopy, we determined...

Measuring pH inside a bipolar membrane junction

Wed, 25 Mar 2026 00:00:00 +0000

The local pH environment within bipolar membrane (BPM) junctions is complex and not well understood, yet it is important to control for advancing performance BPM-based electrochemical systems. We report a voltammetric strategy using an ultrathin Ni mesh pH probe to spatially resolve pH variations in the BPM junction during model BPM electrolyzer operation. Under reverse bias, we observe depletion of OH⁻ at the anion-exchange layer (AEL) interface, with the degree of acidification diminishing with increasing distance from the AEL. These gradients correlate with current-dependent water dissociation (WD) and are modulated by the electric field and the surface charge state of the catalyst. By correlating spatial pH profiles with the surface-charging behavior of WD catalysts, we explore a mechanism of catalyst-mediated H⁺ and OH⁻ transfer facilitated by hydrogen-bonding networks. These findings highlight the role of local chemistry and electrostatics in BPM performance and offer new...

Acceleration of Power System Dynamic Simulations Using a Deep Equilibrium Layer and Neural ODE Surrogate

Mon, 23 Mar 2026 00:00:00 +0000

The dominant paradigm for power system dynamic simulation is to build system-level simulations by combining physics-based models of individual components. The sheer size of the system along with the rapid integration of inverter-based resources exacerbates the computational burden of running time domain simulations. In this paper, we propose a data-driven surrogate model based on implicit machine learningspecifically deep equilibrium layers and neural ordinary differential equationsto learn a reduced order model of a portion of the full underlying system. The data-driven surrogate achieves similar accuracy and reduction in simulation time compared to a physics-based surrogate, without the constraint of requiring detailed knowledge of the underlying dynamic models. This work also establishes key requirements needed to integrate the surrogate into existing simulation workflows; the proposed surrogate is initialized to a steady state operating point that matches the power flow solution...

Bridging interfacial properties and cell performance: A multiscale model for proton-exchange-membrane fuel cells

Fri, 20 Mar 2026 00:00:00 +0000

To elucidate the impact of local interfaces on mass-transport resistance and overall cell performance of low-loaded proton-exchange-membrane fuel cells (PEMFCs), we present a multiscale modeling framework incorporating a novel modified agglomerate model. The model considers three distinct Pt-electrolyte interfaces: Pt on the carbon surface covered by either ionomer or water film and Pt inside carbon nanopores. Detailed mass-transport voltage-loss breakdowns reveal that coupled agglomerate-interface-scale mass transport dominates the mass-transport loss. The ionomer poisons the exterior-Pt surface through suppressing O2 adsorption and intrinsic ORR activity, leading to low current-density performance. Conversely, interior-Pt interface enhances the kinetic performance but limits high current-density performance due to its low interfacial permeability. The exterior-Pt/water interface demonstrates superior kinetic performance and mass transport, though its practical implementation...

Quantum Sensing in Micro-Architected Scaffolds

Wed, 18 Mar 2026 00:00:00 +0000

Quantum sensing with nitrogen-vacancy centers in diamond has emerged as a powerful tool for measuring diverse physical parameters, yet the versatility of these measurement approaches is often limited by the achievable layout and dimensionality of bulk-crystal platforms. Here, we demonstrate a versatile approach to creating designer quantum sensors by surface-functionalizing multiphoton lithography microstructures with NV-containing nanodiamonds. We showcase this capability by fabricating a 150 μm × 150 μm × 150 μm triply periodic minimal surface gyroid structure with millions of attached nanodiamonds. We demonstrate a means to volumetrically image these structures using a refractive index matching confocal imaging technique and extract ODMR spectra from 1.86 μm × 1.86 μm areas of highly concentrated nanodiamonds across a cross-section of the gyroid. Furthermore, the high density of sensing elements enables ensemble temperature measurements with a sensitivity of 0.548 ± 0.084 K/√Hz...

Local Thermal Conductivity Patterning in Rotating Lattice Crystals of Anisotropic Sb2S3

Mon, 16 Mar 2026 00:00:00 +0000

Abstract The ability to control material heat transport properties over space and time can drive advanced functionalities in thermal management for electronics and system‐on‐chip, and enable thermal circuits. Despite the technological relevance, there are limited demonstrations of local thermal property control. Rotating lattice single (RLS) crystals—formed via laser‐induced crystallization of an amorphous substrate—offer a novel avenue for local crystal engineering, unlocking opportunities for microscale property patterning. Here, thermal conductivity (?) imaging is applied to RLS crystals of Sb 2 S 3 to resolve microscale ? variations across patterned regions. Amorphous areas exhibit ? as low as 0.6 Wm −1 K −1 , while crystalline regions display periodic ? variations from 0.7 to over 2.5 Wm −1 K −1 . These variations correspond to changes in crystal orientation, revealing marked ? anisotropy. The crystal out‐of‐plane direction (c axis)—featuring van der Waals bonds—shows amorphous‐like...

Optimal Control of Differentially Private EV Charging: A Scalable Learning Approach Under Uncertainty

Mon, 16 Mar 2026 00:00:00 +0000

Internet of Things (IoT)-enabled electric vehicles (IoEVs) enable intelligent charging coordination that accounts for grid congestion. However, increased data exchange raises privacy concerns, as charging patterns can reveal sensitive driver behavior to grid operators. We propose a differentially private (DP) EV charging framework that enables coordinated control while protecting driver data with theoretical privacy guarantees. Nevertheless, integrating DP inevitably introduces uncertainty into the control strategy for EVs, which can lead to infeasible solutions. To tackle this challenge, we develop a feasible and scalable control algorithm based on constrained reinforcement learning (CRL) and convex hulls. While our framework is designed to handle the uncertainty introduced by DP, it is general and also applicable to other sources of uncertainty in EV charging, such as the stochastic nature of driver behavior and renewable variability. This ensures feasible and privacy-preserving...

Gerischer Electrochemistry Today

Fri, 13 Mar 2026 00:00:00 +0000

Semiconductor photoelectrochemistry is a dynamic and interdisciplinary field at the forefront of research in solar fuels, energy conversion, and catalysis. This Perspective captures the collective insights from the second Gerischer Electrochemistry Today Symposium, held at Colorado State University in Fort Collins, CO, in August 2024, which convened leading researchers, early-career scientists, and industry partners to define the critical next steps for the field. Through interactive sessions, technical talks, panel discussions, and training initiativesincluding a Semiconductor Electrochemistry Bootcampthe symposium emphasized three pillars of advancement: (i) facilitating the exchange of new ideas in semiconductor electrochemistry and charge separation; (ii) fostering the development of future researchers, research topics, and participation in the semiconductor workforce; and (iii) building community. This Energy Focus distills key themes from the meeting and identifies major...

Decision-Dependent Uncertainty-Aware Distribution System Planning Under Wildfire Risk

Fri, 13 Mar 2026 00:00:00 +0000

The interaction between power systems and wildfires can be dangerous and costly. Distribution grids can be liable for the outbreak of wildfires during extreme weather. In wildfire-prone areas, investment planning should consider the impact of operational actions on wildfire-related uncertainties affecting line failure likelihood. In this case, endogenous-based uncertainty modeling should comprise the backbone of the investment planning model viz-a-viz the inability of standard exogenous-based uncertainty modeling. Therefore, we propose a decision-dependent uncertainty (DDU) aware methodology to optimize investment portfolios for distribution systems, considering that high power-flow levels in high-threat areas can ignite wildfires and increase line failure probability. The methodology identifies the best combination of upgrades (new lines, hardening existing lines, and placing switching devices). Methodologically, we propose a two-stage distributionally robust planning optimization...

Nanoporous Fe2O3 and Soluble Fe(II) Intermediates Accelerate the Electrodeposition of Fe in NaOH(aq)

Thu, 12 Mar 2026 00:00:00 +0000

Electrochemical conversion of iron oxide to iron metal can enable low-cost batteries for long duration energy storage and zero-emissions ironmaking for steel. Iron oxides, such as hematite, can be electrochemically reduced to metallic iron in concentrated alkaline electrolytes at modest temperatures, but the relative influences of solid-state and dissolved intermediates at practical reaction rates remains unclear. Here we prepare a homologous set of well-defined hematite particles to measure how the nanoscale morphology of oxides controls both their reactivity and apparent reduction mechanism in concentrated hydroxide. Correlated electron microscopy and rotating-ring-disk-electrode measurements revealed that nanoporous hematite and solid intermediates formed iron via a dissolution-redeposition pathway. In contrast, dense hematite particles directly formed iron metal via reactive fracture. While previous studies on iron electrowinning have primarily emphasized the role of particle...

Assessing the Long-Term Stability of Anion Exchange Membranes for Electrochemical CO2 Reduction

Wed, 11 Mar 2026 00:00:00 +0000

Materials and cell components used in CO2 electrolysis have largely been adapted from technologies initially developed for water electrolysis and fuel cells. However, electrochemical CO2 reduction introduces distinct material challenges due to the unique chemical environment in this process. In this study, we conducted ex-situ 1000 h stability tests on commonly used anion exchange membranes, exposing them exclusively to electrolytes and organic molecules used or produced during CO2 electrolysis, at concentrations relevant to and compatible with postseparation processes. Notably, 15% w/w n-propanol and 5 M acetic acid caused complete dissolution or partial disintegration of the membranes unless cross-linking was present and remained stable throughout the test. When the membranes stayed physically intact, most of them exhibited excellent chemical stability in alkaline medium containing alcohols or formic acid, which was confirmed by vibrational spectroscopy and ion exchange capacity...

Delineating Confinement Regimes for Nafion Thin Films via Simultaneous QCM‑D and Spectroscopic Ellipsometry

Wed, 11 Mar 2026 00:00:00 +0000

Proton-conducting ionomers used in electrodes of electrochemical devices form nanometer-scale films covering metallic catalyst surfaces, wherein they experience confinement and interfacial effects absent in the bulk polymer. This confinement alters the physical properties of the ionomer film, which is postulated to increase the density and is attributed to the transport limitations observed in fuel-cell electrodes. Despite studies showing reduced swelling, no systematic measurement has validated this phenomenon by demonstrating both densification and stiffening as the film gets thinner. This study aims to fill this gap by reporting the humidity-driven changes in swelling, mass uptake, and density of Nafion ionomer films cast at varying thicknesses (10–320 nm) onto a gold-plated sensor. The films were simultaneously probed during humidification using spectroscopic ellipsometry (SE) and a quartz crystal microbalance with dissipation (QCM-D), which allowed for determination of the...

Gradient-based optimization of complex nanoparticle heterostructures enabled by deep learning on heterogeneous graphs

Wed, 11 Mar 2026 00:00:00 +0000

Applications of deep learning (DL) to design nanomaterials are hampered by a lack of suitable data representations and training data. Here we report efforts to overcome these limitations and leverage DL to optimize the nonlinear optical properties of core–shell upconverting nanoparticles (UCNPs). UCNPs, which have applications in fields such as biosensing, super-resolution microscopy and three-dimensional printing, can emit visible and ultraviolet light from near-infrared excitations. We report a large-scale dataset of UCNP emission spectra based on accurate but expensive kinetic Monte Carlo simulations (N > 6,000) and use these data to train a heterogeneous graph neural network using a physically motivated representation of UCNP nanostructure. Applying gradient-based optimization on the trained graph neural network, we identify structures with 6.5× higher predicted emission under 800-nm illumination than any UCNP in our training set. Our work reveals design principles for...

Reactivity of Cyclic and Linear Alkyl Carbonates with Reactive Oxygen Species

Tue, 10 Mar 2026 00:00:00 +0000

Electrolyte decomposition at the positive and negative electrodes remains a major challenge to improving lithium-ion battery lifetime. At the positive electrode, chemical oxidation of alkyl carbonate solvents by reactive lattice oxygen species (ROS) has emerged as a key degradation pathway, but the specific reactivity of different solvents toward various ROS and the underlying mechanisms remain unclear. Here, we examine the reactivity of four widely used alkyl carbonates (EC, DMC, EMC, and DEC) with singlet oxygen, peroxide, and superoxide. Gas evolution measurements were used to assess the extent of reactions, and mass spectrometry and NMR spectroscopy identified the resulting products to elucidate reaction pathways. EC was reactive toward all three ROS, with the highest reactivity for superoxide, followed by peroxide and singlet oxygen. Identified products enabled a proposed mechanism for EC oxidation, supported by DFT calculations. In contrast, the linear carbonates (DMC, EMC,...

Ultrahigh pressure compaction-resistant thin film crosslinked composite reverse osmosis membranes

Tue, 3 Mar 2026 00:00:00 +0000

In this study, we present a class of thin-film crosslinked (TFX) composite reverse osmosis (RO) membranes that resist physical compaction at ultrahigh pressures (up to 200 bar). Since RO membranes experience compaction at virtually all pressure ranges, the ability to resist compaction has widespread implications for RO membrane technology. The process described herein involves crosslinking a phase inverted porous polyimide (PI) support membrane followed by interfacial polymerization of a polyamide layer, thereby forming a fully thermoset composite membrane structure. We explore a range of phase inversion membrane formation parameters such as PI concentration, solvent-cosolvent ratios, coagulation bath composition, and crosslinking methods in addition to interfacial polymerization reaction chemistry and conditions. Overall, TFX membranes exhibit significantly less compaction compared to hand-cast and commercial high-pressure RO membranes, experiencing less than 10% decline in water...

Measuring pH Changes Inside a Bipolar Membrane Junction

Fri, 27 Feb 2026 00:00:00 +0000

The local pH environment within bipolar membrane (BPM) junctions is complex and not well understood, yet it is important to control for advancing the performance of BPM-based electrochemical systems. We report a voltammetric strategy using an ultrathin Ni mesh pH probe to spatially resolve pH changes in the BPM junction during model BPM electrolyzer operation. Under reverse bias, we observe depletion of OH– at the anion-exchange layer (AEL) interface, with a degree diminishing with increasing distance from the AEL. These gradients correlate with current-dependent water dissociation (WD) and are modulated by the electric field and the surface charge state of the catalyst. By correlating spatial pH profiles with the surface-charging behavior of WD catalysts, we explore a mechanism of catalyst-mediated H+ and OH– transfer facilitated by hydrogen-bonding networks. These findings highlight the role of local chemistry and electrostatics in BPM performance and offer new methods to probe...

Membrane Degradation in PEM Fuel Cells: Part I. Modeling Gas Crossover and the Pt Band

Tue, 17 Feb 2026 00:00:00 +0000

Understanding chemical degradation of the proton-exchange membrane in fuel cells is crucial for extending their lifetimes. Herein, various degradation reactions reported in literature are organized and analyzed, including direct radical generation and an indirect (Fenton) pathway. To understand the transport of dissolved H2 and O2 crossover gases as they relate to membrane degradation, an agglomerate-scale model is introduced, treating gas, ionomer, and catalyst as discrete phases. The model reveals a key phenomenon: at working potentials, dissolved gases are mostly consumed at the interface between the catalyst layer and the membrane, leaving little gas to cross the membrane. Under open-circuit conditions, dissolved gases are not consumed and can then cross the membrane. This explains high H2O2 concentrations and degradation rates seen in experiments but not captured in previous models. Following mixed-potential theory, crossover gases supply the hydrogen-oxidation and oxygen-reduction...

Primary material supply configurations and domestic recycling for cost-effective battery material production in the US

Wed, 11 Feb 2026 00:00:00 +0000

Battery cathode active material costs hinge on regionally concentrated, price-volatile metal supply. Here. we construct a regional facility-level cost model based on over 80 global lithium, cobalt, and nickel mines, refineries, and battery-grade material plants. Our model yields aggregated lithium, nickel, manganese, and cobalt production material costs from 392 region-based supply configurations for five different cathode active materials. Focusing on the United States, all-domestic supply is 9–34% costlier than global average, increasing by cobalt content, while these shortfalls can be overcome by selective low-cost material imports. Furthermore, we analyze costs of two U.S.-based recycling facilities from primary data and techno-economic modelling and compare resulting cathode active material-level costs to primary supply. Although it is still significantly higher on cathode active material cost-level, rising end-of-life flows and lowered black-mass prices will, however, make...

Improved signal stability in inductively coupled plasma–atomic emission spectrometry through use of tandem spray chambers and surfactant addition

Wed, 11 Feb 2026 00:00:00 +0000

A search for causes of intermittent mid-term (about two hours) instability in emission signals from an inductively coupled plasma led to adoption of a tandem spray-chamber arrangement and subsequently to use of a surfactant (Triton X-100) to mitigate the remaining and newly found instabilities. Through a series of investigations, abrupt signal excursions in the tandem setup were traced to droplet coagulation and drainage inside the glass tube that connected the two spray chambers. However, the signal shifts were not the result of sample-solution release directly but rather to the influence of the underlying factors on plasma behavior. Experiments tailored to the study included not only examination of temporal signal behavior but also collection of long-term videos and measurement of radiofrequency characteristics of the plasma. The addition of a surfactant, Triton X-100, for signal-stability improvement is applicable not only to systems that employ tandem spray chambers but also...

Spectral emission characteristics near 646 nm and plasma properties of laser-induced plasma of gaseous uranium hexafluoride

Wed, 11 Feb 2026 00:00:00 +0000

We present a detailed investigation of the temporal evolution of line and continuum emissions in laser-induced breakdown spectroscopy (LIBS) of gaseous uranium hexafluoride (UF6), focusing on the spectral region near 646 nm. Spectral emission features, signal-to-background ratios (SBRs) of selected uranium lines, and spectral linewidths were examined under varying UF6 pressures (15–60 Torr) and laser pulse energies (10–60 mJ). Higher pressures and pulse energies enhanced continuum emission and reduced SBRs but did not cause significant spectral congestion. Additional studies with the use of different laser systems, including nanosecond-pulsed Nd:YAG lasers (at fundamental and various harmonics) and a femtosecond-pulsed Ti:sapphire laser, revealed long-lived plasma continua in all cases. This persistent continuum is attributed to a pseudo-continuum from overlapping molecular emissions, as its intensity scales linearly with electron number density, deviating from...

Electric-field enhanced water-dissociation catalysis on oxide surfaces

Mon, 2 Feb 2026 00:00:00 +0000

Water-dissociation-catalyst surface chemistry controls the electrostatic environment within the bipolar membrane, impacting local fields, reaction trajectory, and resultant BPM performance. Ion-transfer reactions in the presence of electric fields are ubiquitous in (bio/electro)chemical systems and catalysis, yet the impact of the electric field is poorly understood. Here, we use bipolar membranes (BPMs) to isolate electric-field-driven non-faradaic water dissociation (WD: H 2 O → H + + OH − ) on catalytic surfaces. We find the catalyst layer's ionic properties dictate both the transport and kinetic processes within the BPM. The role of these properties are explored via a series of membrane architectures, and catalyst poisoning experiments, and the corresponding current–voltage and impedance responses. Arrhenius analyses show that an acidic graphene-oxide (GO x ) catalyst layer gives rise to low interfacial H 2 O entropy in the heterojunction, illustrated via a >100 fold increase...

Engineering CoO x ‑Based Self-Supported Anodes for Pure-Water-Fed Anion-Exchange-Membrane Electrolysis

Mon, 2 Feb 2026 00:00:00 +0000

Commercial membrane electrolyzers rely on acidic fluorocarbon membranes and ionomers, requiring the use of expensive IrO x -based oxygen-evolution catalysts. Anion-exchange-membrane water electrolyzers (AEMWEs) operate in an alkaline environment, enabling the use of non-precious-metal catalysts. Here, we study and engineer CoO x -based catalyst-coated anodes deposited via hydrothermal synthesis directly onto porous transport layers both with and without thermal annealing. The self-supported, nanoneedle-structured Co3O4 anode, formed by annealing the as-synthesized cobalt carbonate hydroxide, Co(CO3) x (OH) y , outperforms the baseline Co3O4 nanoparticle ink-based anode in pure-water-fed AEMWE due to the improved catalyst-layer continuity and thus number of electroactive Co species. The as-synthesized and unannealed Co(CO3) x (OH) y , however, appears to undergo substantial conversion to a more-active CoO x (OH) y phase predominantly at the surface, with nominal Co3+ present...

Ion Size Effects on the Thermodynamic, Kinetic, and Mechanical Properties during Ion Exchange in Solid-State Electrolytes

Fri, 23 Jan 2026 00:00:00 +0000

Ion exchange offers a pathway to impose residual compressive stresses to mitigate the electro-chemo-mechanical cracking of solid-state electrolytes such as lithium lanthanum zirconium oxide. This study uses a coupled multiscale framework (integrating density functional theory (DFT), molecular dynamics (MD), and continuum modeling) to examine how exchange ion size influences stress, diffusion, fracture toughness, and electronic properties. Larger isovalent ions (Na⁺, Ag⁺, K⁺) were exchanged with Li⁺, with DFT confirming their preference for octahedral 96h sites and a linear relationship between ion size and chemical free expansion coefficient. MD simulations reveal stress and concentration effects on exchange ion diffusivity at elevated temperatures, with Na⁺ and Ag⁺ maintaining favorable mobility while K⁺ showing concentration-dependent clustering. Continuum modeling predicts the range of fracture strength...

Ineffectiveness of formamidine in suppressing ultralow thermal conductivity in cubic hybrid perovskite FAPbI3

Thu, 22 Jan 2026 00:00:00 +0000

Understanding lattice dynamics and thermal transport mechanisms in cubic hybrid organic–inorganic perovskites remain challenging due to strong anharmonicity and phase transitions. Here, we investigate the thermal transport behavior in benchmark cubic hybrid perovskite FAPbI3 by coupling first principles-based anharmonic lattice dynamics with a linearized Wigner transport equation. Using the Temperature-Dependent Effective Potential (TDEP) method, we stabilize the negative soft modes, primarily dominated by organic FA+ cations. Our calculations predict an ultra-low thermal conductivity of ~0.63Wm−1K−1$$0.63\,{\rm{W}}{{\rm{m}}}^{-1}{{\rm{K}}}^{-1}$$ at 300 K, following a temperature dependence of T−0.740. Contrary to common assumptions, we find that the [PbI3]1- units, rather than FA+ cations, dominate thermal resistance. Furthermore, we demonstrate that anharmonic force constants are highly temperature-sensitive, relying on 0-K force constants significantly underestimates thermal...

Carboxylic Acids as Adaptive Functional Groups in Metallaphotoredox Catalysis

Tue, 13 Jan 2026 00:00:00 +0000

The development of palladium-catalyzed cross-coupling methods for the activation of C(sp²)-Br bonds facilitated access to arene-rich molecules, enabling a concomitant increase in the prevalence of this structural motif in drug molecules in recent decades. Today, there is a growing appreciation of the value of incorporating saturated C(sp³)-rich scaffolds into pharmaceutically active molecules as a means to achieve improved solubility and physiological stability, providing the impetus to develop new coupling strategies to access these challenging motifs in the most straightforward way possible. As an alternative to classical two-electron chemistry, redox chemistry can enable access to elusive transformations, most recently, by interfacing abundant first-row transition-metal catalysis with photoredox catalysis. As such, the functionalization of ubiquitous and versatile functional handles such as (aliphatic) carboxylic acids via metallaphotoredox catalysis has...

Text-mined dataset of solid-state syntheses with impurity phases using Large Language Model

Mon, 12 Jan 2026 00:00:00 +0000

Solid-state synthesis is widely used to obtain various inorganic materials, such as battery materials and bulk thermoelectrics. Despite its prevalence, the process remains challenging due to the lack of a general theory and well-understood underlying reaction mechanisms. While prior works have successfully extracted structured datasets from literature, they often neglect product phase purity or yield. In this work, we construct a solid-state synthesis dataset consisting of 80,806 syntheses extracted with a large language model (LLM), including 18,869 reactions with impurity phase(s). Our dataset not only validates expected thermodynamic trends for impurity phase formation but also identifies challenging cases where impurity phases emerge even when the target phase is significantly more stable.

Ultraselective sequestration of Li+ and Mg2+ from brines via a reusable polyoxoniobate-based ion sponge

Mon, 12 Jan 2026 00:00:00 +0000

Lithium (Li) and magnesium (Mg) are designated as critical mineral materials (CMM) due to their essential roles in clean energy technologies. However, extracting high-purity Li⁺ from brine remains a formidable challenge owing to the presence of Mg²⁺, a physicochemical similar ion that often exists in excess. Here, we introduce a polyoxoniobate-based "Mg-PONb sponge" that enables ultraselective and rapid Li⁺/Mg²⁺ separation across an exceptionally broad range of Mg/Li ratios (0.02 to 200.63). This framework achieves >99.9% Mg²⁺ removal with negligible Li⁺ loss in under 1 min, yielding Li⁺/Mg²⁺ selectivity values exceeding 5000. The sponge demonstrates excellent recyclability, maintaining >99% Mg²⁺ rejection and Li⁺ permeability across five regeneration cycles without structural degradation. Mechanistic investigations reveal that selective Mg²⁺ capture originates...

Foundation Models for Zero-Shot Segmentation of Scientific Images without AI-Ready Data

Fri, 2 Jan 2026 00:00:00 +0000

Zero-shot and prompt-based models have excelled at visual reasoning tasks by leveraging large-scale natural image corpora, but they often fail on sparse and domain-specific scientific image data. We introduce Zenesis, a no-code interactive computer vision platform designed to reduce data readiness bottlenecks in scientific imaging workflows. Zenesis integrates lightweight multimodal adaptation for zero-shot inference on raw scientific data, human-in-the-loop refinement, and heuristic-based temporal enhancement. We validate our approach on Focused Ion Beam Scanning Electron Microscopy (FIB-SEM) datasets of catalyst-loaded membranes. Zenesis outperforms baselines, achieving an average accuracy of 0.947, Intersection over Union (IoU) of 0.858, and Dice score of 0.923 on amorphous catalyst samples; and 0.987 accuracy, 0.857 IoU, and 0.923 Dice on crystalline samples. These results represent a significant performance gain over conventional methods such as Otsu thresholding and standalone...

High-emissivity, thermally robust emitters for high power density thermophotovoltaics

Mon, 22 Dec 2025 00:00:00 +0000

Thermal radiative energy transport is essential for high-temperature energy harvesting technologies, including thermophotovoltaics (TPVs) and grid-scale thermal energy storage. However, the inherently low emissivity of conventional high-temperature materials constrains radiative energy transfer, thereby limiting system performance and technoeconomic viability. Here, we demonstrate ultrafast femtosecond laser-material interactions to transform diverse materials into near-blackbody surfaces with broadband spectral emissivity above 0.96. This enhancement arises from hierarchically engineered light-trapping microstructures enriched with nanoscale features, effectively decoupling surface optical properties from bulk thermomechanical properties. These laser-blackened surfaces (LaBS) exhibit exceptional thermal stability, retaining high emissivity for over 100 h at temperatures exceeding 1,000°C, even in oxidizing environments. When applied as TPV thermal emitters, Ta LaBS double electrical...

Simultaneous Heat and Electricity Storage in a Flow Battery System

Wed, 17 Dec 2025 00:00:00 +0000

This study investigates the dual-storage capability of a redox flow battery (RFB) system, enabling simultaneous storage of heat and electricity within a single platform. Through electrochemical and thermal experiments, we evaluated how heat storage affects battery performance and vice versa using a counterflow heat exchanger integrated in a conventional RFB configuration. The results show that incorporating heat storage had a minimal impact on the electrochemical charging and discharging processes. Further, the heat discharge operated independently of electrochemical storage, confirming that both functions can coexist without interference. The combined system also enhanced overall energy conversion efficiency, demonstrating its potential as an efficient solution for supplying both thermal and electrical energythe two most widely used energy forms.

Solid-state batteries enabled by ultra-high-frequency self-heating

Tue, 16 Dec 2025 00:00:00 +0000

Solid-state batteries (SSBs) are promising next-generation batteries due to their high energy density and enhanced thermal stability and safety. However, their sluggish kinetics and transport at room temperature result in high internal impedance and critically reduce the attainable discharge energy density. Taking advantage of their strong temperature-dependent ionic conductivity, here we introduce ultra-high-frequency (greater than 105 Hz) self-heating (UHFSH) of SSBs, which can rapidly warm up the batteries from room temperature to operating temperature (∼65°C) in less than a minute. As proof of concept, UHFSH experiments were conducted on symmetric solid-state cells with lithium aluminum germanium phosphate electrolyte in different configurations. Using an experimentally validated model, pack-level simulations predict fast heating (50 K/min) and minimized heating energy consumption (less than 4%). Without any modification of the materials or structure of the batteries, our...

Surface Charge in Electrical Double Layer as a Kinetic Descriptor of Electrocatalytic Reactions

Mon, 15 Dec 2025 00:00:00 +0000

The successful commercialization of electrochemical energy-conversion systems hinges on a deeper understanding of electrocatalytic reaction kinetics. Despite extensive research, a key descriptor that characterizes electrolyte effects on reaction kinetics remains elusive. Here, surface charge in electrical double layers (EDLs) is introduced as a descriptor for electrolyte-dependent kinetics. The surface charge is calculated with a continuum EDL model parameterized by density-functional theory. The model is validated by reproducing the anomalously low slope of Pt(111) in Parsons-Zobel plots. Strong correlations are observed between calculated surface charge and experimental kinetic currents for hydrogen evolution, oxygen reduction, and CO2-reduction reactions across various pH levels and cationic species. These correlations can be either promotional or inhibitory, depending on solute-intermediate interactions. In acidic media, incorporating adsorbate charge captures specific adsorption...

Simulating Ambient Pressure X-Ray Photoelectron Spectroscopy with Electric Double Layer-Informed Continuum Models

Thu, 11 Dec 2025 00:00:00 +0000

The Electric Double Layer (EDL) governs charge-transfer processes upon its formation at an electrode/electrolyte interface, thereby critically influencing electrochemical performance in energy conversion technologies. Challenges in experimentally measuring the EDL properties arise from its nanometer-scale structure and dynamics, as well as distinguishing overlapping influences from various interfacial phenomena. Addressing the latter, Shibata et al. proposed a parameter-fitting-free continuum model of the EDL that accounts for microscopic interactions. Additionally, Favaro et al. observed broadening of the acquired signal in ambient pressure X-ray photoelectron spectroscopy (APXPS), attributed to the potential drop across the electrical double layer (EDL). The aim of this study is to develop mathematical continuum models to elucidate the connection between the structure of the EDL and results from photoelectron spectroscopy measurements. This framework utilizes continuum models...

A prototype cooling blanket for mitigating occupant overheating risk in a hot indoor environment: Modeling and assessments

Fri, 21 Nov 2025 00:00:00 +0000

Conventional ways of cooling a room or an entire house for occupant thermal comfort during summer consume a significant amount of energy and are vulnerable to overheating risk during power outages that lead to loss of cooling system operations. This study investigates a low-power cooling blanket, as a Personal Cooling System (PCS), that covers the upper human body for direct cooling during a five-day heat wave in a single-family house. A modeling framework is developed for evaluating the thermal and energy performance of the cooling blanket, which builds upon the co-simulation of three models: a house energy model, a personal thermal comfort model, and a cooling blanket model. Simulation results show that under the power outage scenario, the cooling blanket can greatly reduce the occupant heat stress with a reduction of daily hours of exceedance (discomfort hours defined as TSV>2) by up to 17.2 h (a 95.3 % improvement from the baseline power outage without the blanket). The...

Author Correction: A framework to evaluate machine learning crystal stability predictions

Fri, 21 Nov 2025 00:00:00 +0000

In the version of this article initially published, Figs. 1–3, Table 1 and the Supplementary Information presented more models than were present in the accepted version of the article, and which were not discussed in the text. The Supplementary Information has been revised and the figures and table are now updated in the HTML and PDF versions of the article.

Diffuson-Driven Lattice Thermal Conductivity in Zintl Arsenides: Disrupting Mass-Thermal Conductivity Relation for High Thermoelectric Performance

Wed, 19 Nov 2025 00:00:00 +0000

Zintl compounds of the Ca₁₄AlSb₁₁ structure type, particularly Yb₁₄MSb₁₁ (M = Mg, Mn, Zn), have emerged as leading contenders for high-temperature thermoelectric applications due to their remarkably low thermal conductivity and excellent electronic properties. In contrast, lighter arsenic-containing compounds have received less attention, as they are typically expected to have poor thermoelectric performance due to higher thermal conductivity. In this study, we have demonstrated that nonpropagating heat conduction, known as diffuson, dominates lattice thermal conductivity in Zintl arsenides of the Ca₁₄AlSb₁₁ structure type, resulting in exceptionally low lattice thermal conductivity. We have introduced a new member of this family, Eu₁₄MgAs₁₁, synthesized using metal hydride and binary precursor-based methods through ball milling and high-temperature annealing. Additionally, we...

A Decision-Making Framework for Streamlined planning of Overhead Transmission Capacity Upgrades

Fri, 14 Nov 2025 00:00:00 +0000

The selection of transmission capacity upgrade options requires grid planners to assess various technical, economic, social, and financial factors to steer the project decision-making towards feasible and economically viable solutions. In this process, engineers conduct a preliminary analysis to estimate the cost of project options (e.g. new line, rebuild, reconductoring, voltage upgrade), generally using historical per-unit costs of different line components such as structures, conductors, insulators, and substations. The cost estimate is appended to the permitting application to support the selected set of project options. Only when a project is approved, will its associated requirements be transferred to line design teams for detailed line studies to determine technical solutions that comply with all system constraints (e.g structure type/height, conductor type, etc.). Therefore, the total project cost submitted in permitting applications does not account for project-specific...

Guidelines for Economic and Installation Environment-Based Selection of Overhead Transmission Conductors

Fri, 14 Nov 2025 00:00:00 +0000

This paper provides guidelines for transmission grid planners to improve conductor selection in capacity upgrade projects. Proposed guidelines are developed by implementing a formalized methodology that pre-selects feasible conductors based on ampacity and sag constraints, then evaluates the net-present cost (NPC) of each project over the entire lifetime of the line. Results emphasize the impact of conductor selection on projects' cost-benefit value, and recommend for grid planners to: i) consider various parameters for conductor selection (technical, economic, and new power generation), ii) evaluate projects over the entire line lifetime, iii) associate conductor selection with investment option selection, and iv) better estimate the duration of line use to capture the impact of losses and congestion.

A cost–benefit framework to evaluate capacity upgrade options in overhead line transmission planning

Tue, 4 Nov 2025 00:00:00 +0000

This paper presents the methodology behind the new Reconductoring Economic and Financial Analysis (REFA) tool, an open-access software, used by transmission utilities to evaluate transmission capacity enhancement options. The proposed methodology is intended to be used in a new planning stage, after the capacity expansion and prior to the individual transmission project engineering, allowing capacity upgrade options (reconductoring, rebuild or voltage upgrade), and respective conductor selection, to be compared under the same economic basis. The REFA tool implements a methodology to rank project options and conductor types based on economic criteria, considering an approximation of the ampacity and sag constraints. Results, using 5 real transmission lines in the US, show that least-cost combinations of project and conductor types can be very diverse, which emphasizes the need for the proposed methodology and tool.

Durable, pure water–fed, anion-exchange membrane electrolyzers through interphase engineering

Sat, 25 Oct 2025 00:00:00 +0000

Anion-exchange membrane water electrolyzers (AEMWEs) promise scalable, low-cost hydrogen production but are limited by the electrochemical instability of their anode ionomers. We report interphase engineering using inorganic-containing molecular additives that coassemble with ionomer, enabling pure water-fed AEMWEs to operate with a degradation rate <0.5 millivolt per hour at 2.0 amperes per square centimeter and 70°C-a >20-fold durability improvement. Analysis of different additives and ionomers shows that the stabilization mechanism involves cross-links between metal oxo/hydroxo oligomers and ionomers. Under operation, the inorganic additive enriches, forming an interphase near the water-oxidation catalyst that passivates the anode ionomer against continuous degradation while maintaining mechanical integrity and hydroxide conductivity. This additive-based interphase-engineering strategy provides a path to durable AEMWEs that operate without supporting electrolytes and...

CalTestBed - Twelve Benefit Co - Understanding Degradation of Water Management Properties in Gas Diffusion Layers

Fri, 24 Oct 2025 00:00:00 +0000

CalTestBed - Twelve Benefit Co - Understanding Degradation of Water Management Properties in Gas Diffusion Layers

Project Planning for Community Resilience: Aquinnah and Chilmark, Massachusetts

Fri, 24 Oct 2025 00:00:00 +0000

This report presents the findings of an energy system planning study for the towns of Aquinnah and Chilmark, MA, on the island of Martha’s Vineyard, conducted under the U.S. Department of Energy ETIPP program. The study used the DER-CAM model to optimize the deployment of PV and battery microgrids to enhance energy resilience against power outages, particularly winter storms. Key findings show that PV is highly cost-effective and delivers net annual savings. However, due to limited rooftop space and low winter solar output, PV and battery storage alone cannot support the full critical load during outages. Solutions incorporating conventional backup generators were found to be more economically viable for achieving 100% critical load support.

Developing cathode infiltration processes for all-solid-state bilayer LLZO cells

Tue, 21 Oct 2025 00:00:00 +0000

To realize the bilayer architecture of lithium lanthanum zirconate (LLZO) for application in solid-state batteries (SSBs), the scaffold structure must be optimized, and effective cathode infiltration strategies must be established. In this study, we fabricate a modified bilayer LLZO using a sacrificial layer to enhance surface porosity, and systematically investigate various cathode infiltration techniques to fill the scaffold with oxide cathode active materials (CAM). Structural characterizations showed that the sacrificial layer significantly increased open surface porosity, enabling the surface of the scaffold to be filled with CAM. To further increase infiltration depth, applying vacuum or vibration was compared, with the full-depth infiltration achieved using a sonicator-based vibration. Full cells prepared using the modified bilayer LLZO and vibration-assisted technique demonstrated successful operation. This work demonstrates a practical and scalable approach for engineering...

Leveraging unlabeled SEM datasets with self-supervised learning for enhanced particle segmentation

Tue, 7 Oct 2025 00:00:00 +0000

Scanning Electron Microscopes (SEMs) are widely used in experimental science laboratories, often requiring cumbersome and repetitive user analysis. Automating SEM image analysis processes is highly desirable to address this challenge. In particle sample analysis, Machine Learning (ML) has emerged as the most effective approach for particle segmentation. However, the time-intensive process of manually annotating thousands of SEM images limits the applicability of supervised learning approaches. Self-Supervised Learning (SSL) offers a promising alternative by enabling knowledge extraction from raw, unlabeled data. This study presents a framework for evaluating SSL techniques in SEM image analysis, focusing on novel methods leveraging the ConvNeXtV2 architecture for particle detection. A dataset comprising 25,000 SEM images is curated to benchmark these proposed SSL methods. The results demonstrate that ConvNeXtV2 models, with varying parameter counts, consistently outperform other...

Synthetic Accessibility and Sodium Ion Conductivity of the Na8–x A x P2O9 (NAP) High-Temperature Sodium Superionic Conductor Framework

Wed, 24 Sep 2025 00:00:00 +0000

Advancement of solid-state electrolytes (SSEs) for all solid-state batteries typically focuses on modification of a known structural framework to improve conductivity, e.g., cation substitution for an immobile ion or varying the concentration of the mobile ions. Novel frameworks can be disruptive by enabling fast ion conduction aided by different structure and diffusion mechanisms, thereby unlocking optimal conductors with different properties. Herein, we perform a high-throughput survey of a structural framework for sodium ion conduction, Na8–x A x P2O9 (NAP), to understand the family’s thermodynamic stability, synthesizability, and ionic conduction. We show that the parent phase Na4TiP2O9 (NTP) undergoes a structural distortion (with accompanying conductivity transition) due to unstable phonons arising from pseudo-Jahn–Teller mode in the 1D titanium chains. Screening compounds in which Ti is substituted by other metals computationally reveal a number of candidates that are predicted...

Unveiling phase evolution of complex oxides toward precise solid-state synthesis

Tue, 9 Sep 2025 00:00:00 +0000

The precise synthesis of high-purity materials is crucial in accelerating materials discovery. However, the lack of theoretical understanding and practical guidance poses challenges, particularly for materials with compositional and structural complexity. Here, we propose a feasible principle toward synthesizing complex inorganic solids. This principle involves the introduction of an inducer that induces crucial intermediates, which in turn guide the synthesis pathway toward the target materials through structural templating, named inducer-facilitated assembly through structural templating (i-FAST). We validate this principle with three distinct oxides: garnet Li_6.5La₃Zr_1.5Ta_0.5O₁₂, perovskite BaCo_0.8Sn_0.2O₃, and pyrochlore Gd_1.5La_0.5Zr₂O₇. This structural templating approach enables synthesis along predesigned pathways, forming intermediates that...

Enhancing water and oxygen transport through electrode engineering for AEM water electrolyzers

Tue, 9 Sep 2025 00:00:00 +0000

Anion-exchange membrane water electrolyzers (AEMWEs) can accelerate the deployment of more efficient and affordable hydrogen production solutions. Here, electrode structure is shown to affect water back-diffusion and oxygen transport, which, in return, governs overpotential behaviors in AEMWEs. Measurements indicate that electrode with copious catalytic sites produces water close to the AEM, creating a higher water gradient and driving water back-diffusion, which improves membrane hydration and mass transport. In situ measurement reveals a high pH gradient near the anode surface, which affects anode kinetics. Operando measurement shows reduced oxygen accumulation when decoupling oxygen production and transport on anode. Catalyst ink rheology and stability are tuned with additives to realize scalable fabrication of electrodes with enhanced transport features, allowing AEMWE to operate at 2 A cm−2 for over 1,000+ h at a 2.3 μV h−1 degradation rate. Analysis during and post-durability...

Anion-Exchange-Membrane Electrolysis with Alkali-Free Water Feed

Mon, 8 Sep 2025 00:00:00 +0000

Hydrogen is a green and sustainable energy vector that can facilitate the large-scale integration of intermittent renewable energy, renewable fuels for heavy transport, and deep decarbonization of hard-to-abate industries. Anion-exchange-membrane water electrolyzers (AEM-WEs) have several achieved or expected competitive advantages over other electrolysis technologies, including the use of precious metal-free electrocatalysts at both electrodes, fluorine-free hydrocarbon-based ionomeric membranes and bipolar plates based on inexpensive materials. Contrasting the analogous proton-exchange-membrane system (PEM-WE), where pure water is circulated (no support electrolyte), the current generation of AEM-WEs necessitates the circulation of a dilute aqueous alkaline electrolyte for reaching high energy efficiency and durability. For several reasons, including but not limited to lower cost of balance-of-plant, lower operating cost and improved device's lifetime, achieving high cell efficiency...

Disordered Rocksalts as High‐Energy and Earth‐Abundant Li‐Ion Cathodes

Tue, 19 Aug 2025 00:00:00 +0000

To address the growing demand for energy and support the shift toward transportation electrification and intermittent renewable energy, there is an urgent need for low-cost, energy-dense electrical storage. Research on Li-ion electrode materials has predominantly focused on ordered materials with well-defined lithium diffusion channels, limiting cathode design to resource-constrained Ni- and Co-based oxides and lower-energy polyanion compounds. Recently, disordered rocksalts with lithium excess (DRX) have demonstrated high capacity and energy density when lithium excess and/or local ordering allow statistical percolation of lithium sites through the structure. This cation disorder can be induced by high temperature synthesis or mechanochemical synthesis methods for a broad range of compositions. DRX oxides and oxyfluorides containing Earth-abundant transition metals have been prepared using various synthesis routes, including solid-state, molten-salt, and sol-gel reactions. This...

Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs

Tue, 19 Aug 2025 00:00:00 +0000

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have used strings, fingerprints, global features and simple molecular graphs that are inherently information-sparse representations. However, as the complexity of prediction tasks increases, the molecular representation needs to encode higher fidelity information. This work introduces a new approach to infusing quantum-chemical-rich information into molecular graphs via stereoelectronic effects, enhancing expressivity and interpretability. Learning to predict the stereoelectronics-infused representation with a tailored double graph neural network workflow enables its application to any downstream molecular machine learning task without expensive quantum-chemical calculations. We show that the explicit addition of stereoelectronic information substantially improves the performance of message-passing...

Synthesis of highly sulfonated 2,6-diphenyl-p-Phenylene oxide: A highly conductive membrane

Wed, 13 Aug 2025 00:00:00 +0000

Highly sulfonated aromatic polymers are desired for the possible highest performance of polymer electrolytes in fuel cells and electrolyzer applications. Here, we reported the method to prepare highly sulfonated 2,6-diphenyl-p-phenylene oxide (SP3O), a commercially available aromatic polymer, with the highest IEC of 4.42 meq/g. Three sulfonation reagents including chlorosulfonic acid (HSO3Cl), concentrated sulfuric acid (conc. H2SO4), and trimethylsilyl chlorosulfonate (TMSCS) were investigated for single and two-step sulfonation reactions. In addition, DMSO-assisted thermal crosslinking method was applied to prepare crosslinked SP3O membranes to improve their mechanical strength and film-forming ability. Proton exchange membrane from crosslinked SP3O displayed a proton conductivity as high as 250 mS/cm at 95 % RH and 60 °C.

Open data sets for assessing photovoltaic system reliability

Wed, 13 Aug 2025 00:00:00 +0000

Photovoltaic (PV) systems have become a cornerstone of renewable energy strategies, particularly due to the significant reduction in solar power costs over the past decade. However, the long-term reliability of PV installations presents a persistent challenge, requiring the development of advanced monitoring and predictive maintenance strategies. A wide range of data types is used to evaluate the health of PV systems, including environmental conditions, electrical performance, and inspection imagery. These data enable methodologies such as machine learning (ML) models for lifetime prediction and computer vision techniques for defect detection. However, the acquisition of high-quality and comprehensive data is difficult, particularly in terms of long-term consistency and data variety. Publicly available data sets serve as valuable resources for addressing these challenges, but they often suffer from fragmentation and are difficult to access. This paper presents a comprehensive...

Mechanistic Studies of Oxidative Degradation in Diamine-Appended Metal–Organic Frameworks Exhibiting Cooperative CO2 Capture

Mon, 11 Aug 2025 00:00:00 +0000

Understanding the impact of O₂ during a carbon capture process is vital for designing robust, cost-effective materials for carrying it out. However, mechanistic studies of the O₂-induced degradation of materials are not easily undertaken owing to the complex sequential reaction pathways that arise. Here, we report comprehensive mechanistic investigations of the O₂-induced degradation of diamine-appended metal-organic frameworks (MOFs) exhibiting cooperative CO₂ adsorption. Oxygen exposure experiments were performed on seven different diamine-appended MOFs, including e-2-Mg₂(dobpdc) (e-2 = N-ethylethylenediamine, dobpdc^4- = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate), under various temperatures and O₂ pressures. These experiments show that diamine degradation inhibits CO₂ chemisorption and that the degradation rate is significantly influenced by the diamine structure. In contrast, the parent...

Confocal Raman Microscopy as an In Situ Probe of Volume Change in Hydration-Sensitive Polymer Membranes

Tue, 5 Aug 2025 00:00:00 +0000

An approach is described for measuring hydration-induced volume change within ion conductive polymer membranes and thin films by adapting the technique of confocal Raman microscopy. With careful consideration of factors that affect excitation and scattering within the confocal probe volume region, material swelling and deswelling were estimated from the intensities of polymer matrix spectral features. A high numerical aperture oil-immersion objective was used to achieve tight focusing within samples and the efficient collection of Raman scattered light. The approach is demonstrated for a fluorinated cation-exchange ionomer (Nafion) and the hydrocarbon anion-exchange ionomer Sustainion. Samples were monitored while under a nitrogen atmosphere that was cycled between dry and humid (∼50% relative humidity, RH) states. The volume changes estimated from the Raman spectra were in close agreement with those derived from conventional measurements. The reported work advances understanding...

Zinc dendrite removal in a nickel-zinc battery with flow-through electrodes

Tue, 29 Jul 2025 00:00:00 +0000

The development and deployment of inexpensive energy storage technologies is critical to realizing a clean energy grid. Batteries are being used in this role, but there remains a need for research on systems that are designed specifically for stationary energy storage, with a focus on lowering the overall cost rather than prioritizing the system energy density, specific energy, and power output. Here, we report the development of ultra-thick (1 cm thick) electrodes with engineered flow channels and explore the variables determining how thick these electrodes can feasibly be. Our proof of concept cell, utilizing the alkaline Ni-Zn chemistry, shows stable cycling over the initial 60 cycles but still suffers from the common Zn dendrite growth at the anode. To extend the life of these systems we report our novel methodology to completely remove Zn dendrites by exploiting the flow-through nature of our electrode architecture.

Edge sites dominate the hydrogen evolution reaction on platinum nanocatalysts

Tue, 29 Jul 2025 00:00:00 +0000

Platinum nanocatalysts facilitate the hydrogen evolution reaction (HER) for renewable chemical fuel generation. These nanostructures encompass diverse surface sites, including (111) and (100) facets and edge sites between them. Identifying the exact active sites is essential for optimal catalyst design, but remains challenging. Here, combining electrical transport spectroscopy (ETS) with reactive force field (ReaxFF) calculations, we profile hydrogen adsorption on platinum nanowires and reveal two distinct peaks: one at 0.20 VRHE for (111) and (100) facets and one at 0.038 VRHE for edge sites. Concurrent ETS and cyclic voltammetry show that edge site adsorption coincides with the onset of the HER, indicating the critical role of edge sites. ReaxFF molecular dynamics calculations confirm lower activation barriers for the HER at edge sites, with two to four orders of magnitude higher turnover frequencies. ETS in alkaline media reveals substantially suppressed hydrogen adsorption...

Precursor reaction pathway leading to BiFeO 3 formation: insights from text-mining and chemical reaction network analyses

Tue, 29 Jul 2025 00:00:00 +0000

We integrated text-mined synthesis data with chemical reaction network analysis to reveal nitrite-bridging dimerization driving BiFeO 3 phase formation. BiFeO 3 (BFO) is a next-generation non-toxic multiferroic material with applications in sensors, memory devices, and spintronics, where its crystallinity and crystal structure directly influence its functional properties. Designing sol–gel syntheses that result in phase-pure BFO remains a challenge due to the complex interactions between metal complexes in the precursor solution. Here, we combine text-mined data and chemical reaction network (CRN) analysis to obtain novel insight into BFO sol–gel precursor chemistry. We perform text-mining analysis of 340 synthesis recipes with the emphasis on phase-pure BFO and identify trends in the use of precursor materials, including that nitrates are the preferred metal salts, 2-methoxyethanol (2 ME) is the dominant solvent, and adding citric acid as a chelating agent frequently leads...

Oscillatory redox behavior in oxides: Cyclic surface reconstruction and reactivity modulation via the Mars–van Krevelen mechanism

Tue, 29 Jul 2025 00:00:00 +0000

The breaking of translational symmetry at oxide surfaces gives rise to coordinatively unsaturated cations/anions and surface restructuring-key factors that govern surface reactivity. Using direct in situ environmental transmission electron microscopy (TEM) observations along with atomistic modeling, we report oscillatory redox behavior in CuO under H₂, where cyclic surface reconstruction and reactivity modulation occur via the Mars-van Krevelen (MvK) mechanism. We observe self-switching between oxygen-rich and oxygen-deficient surface reconstructions, alternately activating and deactivating the surface for H₂O formation. During periods of chemical inactivity, the oxygen-deficient surface undergoes slow reoxidation via lattice oxygen diffusing from subsurface and bulk reservoirs, restoring the active oxygen-rich surface termination. The inherent disparity in chemical activity among undercoordinated surface ions, along with sluggish subsurface-to-surface oxygen...

DFAT: A Web-Based Toolkit for Estimating Demand Flexibility in Building-to-Grid Integration

Tue, 29 Jul 2025 00:00:00 +0000

DFAT: A Web-Based Toolkit for Estimating Demand Flexibility in Building-to-Grid Integration

PFSA-Ionomer Adsorption to C and Pt/C Particles in Fuel-Cell Inks

Fri, 25 Jul 2025 00:00:00 +0000

Catalyst inks used to make fuel-cell electrodes consist of Pt/C catalyst particles and a perfluorosulfonic acid (PFSA) ionomer dispersed in water/alcohol solvent mixtures. PFSA ionomer in the ink adsorbs to the surface of the catalyst particles, dictating the dispersion colloid properties. Following adsorption, the subsequent distribution of excess nonadsorbed ionomer in the ink then governs the final structure of the electrode. Here, we characterize the adsorption of the PFSA ionomer onto Pt/C catalyst particles. PFSA adsorption is largely irreversible. Adsorbed sulfonic-acid moieties impart a negative charge on the catalyst surface, causing electrostatic repulsion between the free ionomer in solution and the ionomer-covered Pt/C particle surface. The amount of adsorption is limited by the resulting electrostatic charge that grows as more ionomer adsorbs, and the catalyst surface becomes more negatively charged. Attenuating electrostatic repulsion by increasing the ink ionic...

A framework to evaluate machine learning crystal stability predictions

Thu, 24 Jul 2025 00:00:00 +0000

The rapid adoption of machine learning in various scientific domains calls for the development of best practices and community agreed-upon benchmarking tasks and metrics. We present Matbench Discovery as an example evaluation framework for machine learning energy models, here applied as pre-filters to first-principles computed data in a high-throughput search for stable inorganic crystals. We address the disconnect between (1) thermodynamic stability and formation energy and (2) retrospective and prospective benchmarking for materials discovery. Alongside this paper, we publish a Python package to aid with future model submissions and a growing online leaderboard with adaptive user-defined weighting of various performance metrics allowing researchers to prioritize the metrics they value most. To answer the question of which machine learning methodology performs best at materials discovery, our initial release includes random forests, graph neural networks, one-shot predictors,...

Robustness: The Missing Ingredient in Generation Scheduling

Tue, 22 Jul 2025 00:00:00 +0000

This article highlights robustness as an essential factor to cope with the ever-increasing levels of uncertainty in generation scheduling under significant renewable energy penetration, as is the case in Brazil and Spain. To that end, robust generation scheduling is framed within the different optimization-based approaches that are available for uncertainty handling. In addition, the suitability of robust optimization to accommodate practical security criteria in generation scheduling is also emphasized. Interestingly, this article points out the existence of an effective algorithm allowing the discovery of critical or so-called umbrella scenarios, which paves the way for the implementation of robust generation scheduling in industry practice.

Operando Infrared Nanospectroscopy of the Silicon/Electrolyte Interface during Initial Stages of Solid-Electrolyte-Interphase Layer Formation

Tue, 22 Jul 2025 00:00:00 +0000

The solid electrolyte interphase (SEI) is a critical component in Li-ion batteries; however, its nanoscale structure and composition and unstable nature make it difficult to characterize and ascertain primary functional mechanisms. We use operando nanoscale Fourier transform infrared spectroscopy (nano-FTIR) with a broadband synchrotron IR source to study the SEI formation on a thin-film Si electrode at nanometer-scale spatial resolution as a function of time and voltage. By probing the Si/carbonate electrolyte interface through a 25 nm-thick amorphous Si window/electrode, we detect molecular vibrational modes within a 10s of nanometers region adjacent to the Si surface and observe that PF6 – anions react to form LiF at 0.5 V. Spatially resolved nano-FTIR spectra showcase subtle nanoscale heterogeneities in the initial solid/liquid interface and the resulting deposited LiF. With its nanoscale resolution and high chemical specificity, operando nano-FTIR provides unique insights...

DFAT: A web-based toolkit for estimating demand flexibility in building-to-grid integration

Mon, 21 Jul 2025 00:00:00 +0000

Demand Flexibility Assessment Tool (DFAT) is an open source web-based tool that estimates the demand flexibility potential of common control strategies in commercial buildings. The toolkit features a demand flexibility estimation tool that contains two calculators, basic and advanced, based on the level of input of customer data. The basic version calculates demand shed metrics for the control strategy “global temperature adjustment” and “cycle on/off compressors” using customer building information, local weather data, and electrical meter data. The advanced version, which uses detailed HVAC equipment data, calculates demand flexibility metrics for control strategies such as static pressure reset, global temperature adjustment, and cycle on/off compressors. In addition to the demand flexibility estimation tool, this toolkit offers a benchmarking tool that helps facility operators, aggregators, and utility resource managers assess demand flexibility opportunities, quantify/verify...

(Invited) Ionomer-Free Nano-Channeled Electrodes for Proton-Exchange-Membrane Water Electrolyzers