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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Surface Energy Balance System (SEBS) Instrument Handbook

A surface energy balance system (SEBS) has been installed collocated with each deployed eddy correlation flux measurement system (ECOR) after 2010 at the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) User Facility Southern Great Plains (SGP) observatory, North Slope of Alaska (NSA) observatory, Eastern North Atlantic (ENA) observatory, and the first, second, and third ARM Mobile Facilities (AMF1, AMF2, AMF3). A SEBS was also deployed at the Tropical Western Pacific (TWP) site, before it was decommissioned. Data from these sites, including the retired TWP, are available in the ARM Data Center. The SEBS consists of upwelling and downwelling solar and infrared radiometers within one net radiometer, a wetness sensor, and soil temperature, soil moisture, and soil heat flow measurements. The SEBS measurements allow the comparison of ECOR sensible and latent heat fluxes with the energy balance determined from the SEBS and provide information on wetting of the sensors for data quality purposes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Enabling fast discharge of Li-ion batteries via electrolyte formulations for urban air mobility applications

High-power discharge requirements are critical for lithium-ion batteries (LIBs) used in electric Vertical Takeoff and Landing (eVTOL) vehicles that are increasingly considered in urban mobility. This investigation places a particular emphasis on understanding the impact of electrolytes on discharge processes and rate capability. We aim to compare the discharge behavior of LiBs using a conventional electrolyte (Gen 2: 1.2 M LiPF 6 in EC:EMC) and the dual salt LiTFSI-LiBOB-based electrolyte. Here we carefully examine the profiles of charging and discharging, the behavior during extended cycles, impedance spectroscopy results, and the characteristics of the electrode surface. Our research findings demonstrate the complex relationship between the composition of electrolytes and the specific high-power discharge requirements of electric vertical takeoff and landing (eVTOL) systems. This research highlights the importance of customizing electrolyte compositions to optimize energy storage density while simultaneously enabling higher power extraction to enhance performance in short-range electric aviation.

25 ENERGY STORAGE↗
DOE OSTI2024

Investigating spatial variability of aerosol, cloud condensation nuclei, and ice nucleating particles in mountainous terrain

The ASR-supported Surface Atmosphere Integrated field Laboratory (SAIL) in the East River Watershed (ERW) of the Upper Colorado River Basin in southwestern Colorado ran from fall 2021 to spring 2023. Two monitoring sites were deployed in the East River Watershed as part of SAIL. The two sites were the Aerosol Observation System (AOS) located on Crested Butte Ski Mountain, and the ARM Mobile Facility (AMF-2), located at the Rocky Mountain Biological Laboratory in Gothic, Colorado. To gain a more comprehensive understanding of aerosols in complex, mountainous terrain, Handix Scientific deployed SAIL-Net, a distributed network of six measurement nodes spanning the domain of the SAIL research area from October 2021 to July 2023. Each node measured aerosol particles between 140 nm and 3.4 μm in diameter using a small particle counter (POPS, (Gao et al., 2016)), CNN using a miniature CCN counter (CloudPuck), and INP using the Time-Resolved Aerosol Filter Sampler (TRAPS, Creamean et al. (2018)). Our approach was similar to other studies that aimed to better characterize and understand aerosols and gas-phase pollutants using networks of lower-cost sensors (Caubel et al., 2019; Kelly et al., 2021; Asher et al., 2022). Such studies have identified neighborhood-level variations in pollutant concentrations (Schneider et al., 2017; Popoola et al., 2018; Caubel et al., 2019). Small-scale variations such as this are poorly represented in models and poorly measured by a single monitoring system (Caubel et al., 2019). Previous work has shown the representation error (the ability of measurements to represent a larger area) increases with complex orography, leading to decreases in model accuracy (Schutgens et al., 2017). The overall goal of SAIL-Net was to improve our understanding of the variability of aerosol in ERW, thus increasing our knowledge of aerosol-cloud interactions in this region and informing the usefulness of distributed networks of measurements for future studies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Investigating Spatial Variability of Aerosol, Cloud Condensation Nuclei, and Ice Nucleating Particles in Mountainous Terrain Field Campaign Report

The U.S. Department of Energy Atmospheric System Research (ASR)-supported Surface Atmosphere Integrated Field Laboratory (SAIL) campaign in the East River Watershed (ERW) of the Upper Colorado River Basin in southwestern Colorado ran from fall 2021 to spring 2023. Two monitoring sites were deployed in the ERW as part of SAIL. The two sites were the Aerosol Observation System (AOS) located on Crested Butte Ski Mountain, and the second ARM Mobile Facility (AMF2), located at the Rocky Mountain Biological Laboratory in Gothic, Colorado. To gain a more comprehensive understanding of aerosols in complex, mountainous terrain, Handix Scientific deployed SAIL-Net, a distributed network of six measurement nodes spanning the domain of the SAIL research area from October 2021 to July 2023. Each node measured aerosol particles between 140 nm and 3.4 μm in diameter using a small portable optical particle spectrometer (POPS; Gao et al. 2016), cloud condensation nuclei (CNN) using a miniature CCN counter (CloudPuck), and ice nucleating particles (INP) using the time-resolved aerosol filter sampler (TRAPS; Creamean et al. 2018). Our approach was similar to other studies that aimed to better characterize and understand aerosols and gas-phase pollutants using networks of lower-cost sensors (Caubel et al. 2019, Kelly et al. 2021, Asher et al. 2022). Such studies have identified neighborhood-level variations in pollutant concentrations (Schneider et al. 2017, Popoola et al. 2018, Caubel et al. 2019). Small-scale variations such as this are poorly represented in models and poorly measured by a single monitoring system (Caubel et al. 2019). Previous work has shown the representation error (the ability of measurements to represent a larger area) increases with complex orography, leading to decreases in model accuracy (Schutgens et al. 2017). The overall goal of SAIL-Net was to improve our understanding of the variability of aerosol in the ERW, thus increasing our knowledge of aerosol-cloud interactions in this region and informing the usefulness of distributed networks of measurements for future studies. We met this goal by answering the following science questions: 1. What is the aerosol temporal variability, and how does aerosol inhomogeneity vary seasonally? Is there significant seasonal variability in sources, or are short-term meteorological conditions the most important determining factor in sources for cloud nuclei? 2. What is the aerosol spatial variability? What are the aerosol characteristics at cloud base, presumably the particles most representative of those acting as cloud nuclei? 3. How should measurement networks be designed to capture aerosol-cloud interactions, and what do they need to measure? Can a single measurement site accurately represent aerosol properties in regions of complex terrain? SAIL-Net consisted of six measurement nodes spread across the ERW near Crested Butte, Colorado. The primary objective in site placement was to select locations that captured the vertical variation in aerosol properties while also spanning the domain of the SAIL campaign. The elevation of the sites ranged from roughly 2750 m along the valley floor of the ERW to approximately 3500 m near the top of Crested Butte Mountain, which is one of the taller peaks in the ERW. The farthest distance between sites was 14 km, while the closest two sites were approximately 1 km apart. Two of the sites were collocated with the ARM SAIL sites; our instruments sat on top of one of the trailers at AOS and another one of our sites was located in a meadow just above AMF2.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Empowering Critical Infrastructure Communication with Secure 5G Private Networks

With the transformational New Radio- Unlicensed (NR-U), 5G network can be operated with unlicensed and shared spectrum. Private 5G networks without any licensed bands, which are both highly expensive and usually available to only large commercial wireless providers, can now be used for a whole range of new applications including smart factories, warehouses, connected cars and drones. 5G’s support of a) massive machine type communication (mMTC) for a large number of connected devices with b) ultra-reliable low latency communication (URLLC) capability when needed, and c) up to 20 times higher data rate with enhanced mobile broadband (eMBB) than previously available, enables new and powerful capabilities in a wireless network. While these capabilities are transformational, necessary security and reliability requirements have to be satisfied when used in critical infrastructure such as factories, power plants, water systems, ports, and other industrial facilities. 5G standards have introduced significant security improvement over 4G/LTE as well as mitigations for new attack surfaces created by changes in the 5G network. This talk will discuss these security improvements and whether they meet the security properties required for mission critical communication over wireless.

5G↗
DOE OSTI2025

Altermagnetic behavior in OsO 2 : Parallels with RuO 2

We investigate and compare the electronic structure of OsO 2 with the extensively studied RuO 2 . Calculations show that OsO 2 exhibits antiferromagnetism and spin splitting driven by crystal symmetry, a characteristic of altermagnetism and similar to RuO 2 . Examination of the Fermi surface, with and without spin-orbit coupling, reveals that OsO 2 has lower Fermi group velocities compared to RuO 2 , suggesting limited charge carrier mobility in OsO 2 . While this characteristic may constrain its performance in high-speed electronic transport applications, it may also enhance stability for spin-based information storage in spintronics. Additionally, comparison of the vibrational properties of these rutile oxide systems demonstrates dynamical stability, typical mass dependent behaviors, and favorable agreement with measured Raman data. The calculated phonon density of states for RuO 2 also agrees with our neutron scattering data. These observations substantiate the implications of the electronic and vibrational behaviors in OsO 2 and RuO 2 , encouraging further investigation of their potential for emerging technological applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

CoURAGE KAZR b1 Processing: Corrections, Calibrations, and Processing Report

The U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) User Facility supports atmospheric and earth system research through a comprehensive network of fixed and mobile observatories. These facilities provide long-term and intensive campaign-based observations of clouds, aerosols, precipitation, radiation, and meteorological state variables. ARM observations are designed to improve the physical understanding and numerical representation of atmospheric processes in earth system models, with particular emphasis on cloud-radiation interactions and precipitation processes. The Coast-Urban-Rural Atmospheric Gradient Experiment (CoURAGE) deploys one of the ARM Mobile Facilities (AMF) to the Mid-Atlantic region surrounding Baltimore, Maryland, for the period 1 December 2024 through 30 November 2025. This deployment focuses on characterizing atmospheric structure, cloud properties, and precipitation processes across strong land-use and surface heterogeneity gradients associated with urban, rural, and coastal (Chesapeake Bay) environments. The CoURAGE deployment complements the Baltimore Social-Environmental Collaborative (BSEC), a DOE Urban Integrated Field Laboratory (UIFL), by providing high-quality atmospheric observations needed to connect urban surface processes, emissions, and meteorology to cloud and precipitation responses. In addition to the central urban site, ancillary observing sites were deployed to rural Maryland northwest of Baltimore and to an island site in Chesapeake Bay. These measurements further complement a long-term atmospheric observatory operated in Beltsville, Maryland, by Howard University in collaboration with the Maryland Department of the Environment. Together, these assets form a four-node regional atmospheric observatory network representing Baltimore and its three primary surrounding environments—urban, rural, and coastal/bay. This coordinated observational strategy enables investigation of spatial gradients in boundary-layer structure, cloud occurrence, precipitation evolution, and aerosol-cloud interactions across complex surface regimes. Within this network, vertically pointing cloud radars play a critical role by providing continuous, high-resolution measurements of cloud and precipitation vertical structure.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Two-step spin-coating of vacancy-ordered double perovskites enables growth of thin films for electronic devices

Vacancy-ordered double perovskites (VODPs), such as Cs 2 TeX 6 (X = Cl, Br, I), are lead-free alternatives to conventional metal-halide perovskites (MHPs). One limitation of VODPs is the lack of processes to form thin films relevant for physical characterization and electronic devices. A two-step spin-coating method was developed for synthesizing high-quality films of Cs 2 TeBr 6 . Independently depositing CsBr and TeBr 4 enables high precursor concentrations and control over crystallization kinetics. By optimizing the spin-coating parameters, conversion of precursors to phase pure films was observed using structural and surface characterization methods. The growth of mixed-halide systems was investigated using alternative salts including CsCl and CsI. The formation of halide alloys was found to depend on the existence of routes to byproducts. Lastly, single carrier diodes of Cs2TeBr6 were designed following valence band characterization with photoelectron spectroscopy. Temperature-dependent space-charge-limited current measurements revealed that transport occurs by hopping and the hole mobility is 3.2 × 10 −5 cm 2 V −1 s −1 near room temperature. As a result, the insights from the 2-step procedure provide a pathway towards making semiconducting devices from VODPs.

Kuklinski, Owen [University of California, Santa B↗
DOE OSTI2026

Source-Resolved Inversion of Elemental Carbon Emissions in California Using Log-Space Bayesian Inference

Elemental carbon (EC), operationally quantified by thermal-optical analysis, is widely used as a proxy for black carbon (BC) relevant to short-term climate forcing and public health. Current EC emission inventories remain highly uncertain, with persistent discrepancies between bottom-up and top-down estimates. In this study, we develop a source-resolved, log-space Bayesian inversion framework applied to estimate California’s statewide EC emissions in 2019. By integrating surface EC measurements from the EPA’s Air Quality System network with high-resolution source contributions simulated by a chemical transport model, we identify a one-third underestimation in the existing statewide EC inventory, requiring an increase of the total from a prior of 8.58 [5.49–13.75] Gg year–1 to a posterior estimate of 12.78 [10.71–15.37] Gg year–1. This discrepancy is primarily driven by substantial underestimations in the power and industrial and off-road mobile sectors. Furthermore, population-weighted exposure analysis reveals a marked sectoral divergence between emission mass and health burden: off-road mobile sources dominate both emissions and exposure, accounting for 31% of statewide exposure, while residential wood combustion contributes 26% of total exposure despite comprising only 19% of total emissions, due to its source proximity to population. These findings underscore the need to update sector-specific EC speciation profiles and demonstrate that mitigation strategies targeting off-road mobile sources and residential wood combustion are critical for reducing EC-related health impacts in California.

Zhang, Jie↗
DOE OSTI2025

From Pollutant Removal to Renewable Energy: MoS2-Enhanced P25-Graphene Photocatalysts for Malathion Degradation and H2 Evolution

The widespread presence of pesticides—especially malathion—in aquatic environments presents a major obstacle to conventional remediation strategies, while the ongoing global energy crisis underscores the urgency of developing renewable energy sources such as hydrogen. In this context, photocatalytic water splitting emerges as a promising approach, though its practical application remains limited by poor charge carrier dynamics and insufficient visible-light utilization. Herein, we report the design and evaluation of a series of TiO2-based ternary nanocomposites comprising commercial P25 TiO2, reduced graphene oxide (rGO), and molybdenum disulfide (MoS2), with MoS2 loadings ranging from 1% to 10% by weight. The photocatalysts were fabricated via a two-step method: hydrothermal integration of rGO into P25 followed by solution-phase self-assembly of exfoliated MoS2 nanosheets. The composites were systematically characterized using X-ray diffraction (XRD), Raman spectroscopy, transmission electron microscopy (TEM), UV-Vis diffuse reflectance spectroscopy (DRS), and photoluminescence (PL) spectroscopy. Photocatalytic activity was assessed through two key applications: the degradation of malathion (20 mg/L) under simulated solar irradiation and hydrogen evolution from water in the presence of sacrificial agents. Quantification was performed using UV-Vis spectroscopy, gas chromatography–mass spectrometry (GC-MS), and thermal conductivity detection (GC-TCD). Results showed that the integration of rGO significantly enhanced surface area and charge mobility, while MoS2 served as an effective co-catalyst, promoting interfacial charge separation and acting as an active site for hydrogen evolution. Nearly complete malathion degradation (~100%) was achieved within two hours, and hydrogen production reached up to 6000 µmol g−1 h−1 under optimal MoS2 loading. Notably, photocatalytic performance declined with higher MoS2 content due to recombination effects. Overall, this work demonstrates the synergistic enhancement provided by rGO and MoS2 in a stable P25-based system and underscores the viability of such ternary nanocomposites for addressing both environmental remediation and sustainable energy conversion challenges.

Chemistry↗
DOE OSTI2024

NPFTURBULENCE: Best Estimate Aerosol Size Distribution by airborne measurements

The original data were collected during the field campaign of “Turbulent layers promoting New Particle Formation” experiment (NPFTURBULENCE; https://www.arm.gov/research/campaigns/aaf2024npfturbulence) over the Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) Atmospheric Observatory (https://www.arm.gov/capabilities/observatories/sgp ) in north-central Oklahoma. The ARM Aerial Facility ArcticShark uncrewed aerial system (UAS) was based at Blackwell–Tonkawa Municipal Airport (IATA: BWL, ICAO: KBKN, FAA LID: BKN, 36.74475° N, 97.34918° W, 313.9 m MSL), for the field campaign from May 5 through May 29, 2024. The ArcticShark UAS performed 11 flights, including 10 research flights over the Central Facility of the ARM SGP to measure atmospheric state, turbulence, surface IT temperature and imagery, aerosol number concentration and size distribution. The current data set presents Best Estimate Aerosol Size Distribution: a merged aerosol size distribution composed of the data from 2 sensors: miniaturized Scanning Electrical Mobility Sizer (mSEMS) and Portable Optical Particle Spectrometer (POPS). The mSEMS data were interpolated to 1 second from “native” time resolution of about 15 second to match the other probe. The POPS data were converted from equivalent optical size into geometric size using value of aerosol refractive index of 1.477 from the HISCALE field campaign (same geographical area, altitudes, and time of year; http://www.arm.gov/campaigns/aaf2016hiscale ).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Dilute Regeneration-Driven Membrane Capacitive Deionization of Synthetic Seawater Using Nanopatterned Membranes and Prussian Blue Analog Electrodes

Membrane capacitive deionization (MCDI) offers energy-efficient seawater desalination but is limited at high salinity by membrane resistance and incomplete electrode regeneration. Nanopatterned ion-exchange membranes, dilute regeneration protocols, and Prussian blue analog (PBA)-functionalized electrodes are combined in a flow-by-MCDI cell. Nanopatterned ion-exchange membranes (hexagonal, octagonal, double-ring, rectangular) enhance interfacial ion transport, with hexagonal geometry delivering ≈12.5% greater surface area and the best performance. PBA-functionalized electrodes increase salt adsorption and charge-transfer kinetic rates. The integrated system lowers the area-specific resistance by 45 Ω cm2, resulting in a 500 mV reduction in the cell voltage for a current density of 2 mA cm−2 for a 35 000 ppm NaCl feed. This improves the energy-normalized salt adsorption six fold (64–382 mmol J−1). Low salinity (2000 ppm) and mixed-salt regeneration sustains a ≈39% water recovery and stable performance for at least seven cycles. Overall, combining nanopatterned membranes, which promote confinement-enhanced ion mobility, and PBA electrodes, which enhance salt adsorption, improved the energy efficiency of MCDI.

Hasan, Mahmudul↗
DOE OSTI2024

A Molecular View of Methane Activation on Ni(111) through Enhanced Sampling and Machine Learning

A combination of machine learned interatomic potentials (MLIPs) and enhanced sampling simulations is used to investigate the activation of methane on a Ni(111) surface. The work entails the development and iterative refinement of MLIPs, initially trained on a dataset constructed via ab initio molecular dynamics (AIMD) simulations, supplemented by adaptive biasing forces, to enrich the sampling of catalytically relevant configurations. Our results reveal that by incorporating collective variables that capture the behavior of the reactant molecule, as well as additional frames that describe the dynamic response of the catalytic surface, it is possible to enhance considerably the accuracy of predicted energies and forces. By employing enhanced sampling schemes in the refinement of the MLIP, we systematically explore the potential energy surface, leading to a refined MLIP capable of predicting DFT-level energies and forces and replicating key geometric characteristics of the catalytic system. The resulting free energy landscapes at several temperatures provide a detailed view of the thermodynamics and dynamics of methane activation. Specifically, as methane approaches and dissociates on the catalytic surface, the process involves the dynamic interplay of CH 4 and the Ni catalyst that includes both enthalpic and entropic contributions. The progression towards the transition state involves an CH 4 moiety that is increasingly restrained in its ability to rotate or translate, while the stage following the transition state is characterized by a notable rise of the Ni atom that interacts with the cleaved C–H bond. Furthermore, this leads to an increase in the mobility of the adsorbed species, a feature that becomes more pronounced at higher temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Evaluation of the Radioactive Material Released in the Harborview Research and Training Building and Some Implications for Emergency Response

On 2 May 2019, during the 137 Cs source recovery operation, a source capsule in a research irradiator containing approximately 77.1 TBq was breached. Based on a geometric reconstruction analysis of the damage to the capsule, approximately 46.3 GBq (0.04%) was impacted by the chop saw (grinder) inside a mobile hot cell on the loading dock at the University of Washington Harborview Research and Training (HRT) Building. A very small fraction of the material impacted, less than 1%, was released from the mobile hot cell and then to the rest of the HRT Building. The objectives of this project were to assess the accidental release of 137 CsCl and its implications related to emergency response methods and the ramifications of 137 CsCl transport. The phenomenology of this event was also compared with past alkali halide dispersal events. The vast number of measurements and samples collected by the remediation contractors, the Department of Energy’s Nuclear Emergency Support Team, and the small number of retrospective samples collected by the authors informed the analysis. The techniques included (1) autoradiography and electron microscopy of samples collected from the HRT Building and the irradiator, (2) 3D visualization of deposition on surfaces and within the ventilation system, and (3) a study of the damage to the source capsule to evaluate the Cs particle size and particle composition due to the grinding accident. Subsequently, the cesium contaminant transport through the numerous pathways in the building was reconstructed to assess the deposition on surfaces as a function of particle size. Furthermore, the implications for emergency response are relevant to data quality and management. A Data Quality Objective guides data collection methods so that they have appropriate accuracy and precision for the intended application. Recommendations were made with respect to the sample collection protocols and archiving of samples.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
DOE OSTI2024

Evaluation of the Radioactive Material Release in the Harborview Research and Training Building and Implications for Emergency Response

On May 2, 2019, during the 137 Cs source recovery operation, a source capsule in a research irradiator containing approximately 77.1 TBq was breached. Based on a geometric reconstruction analysis of the damage to the capsule, approximately 46.3 GBq (0.04%) was impacted by the chop saw (grinder) inside a Mobile Hot Cell (MHC) on the loading dock at the University of Washington Harborview Research and Training (HRT) Building. A very small fraction of the material impacted, less than 1%) was released from the Mobile Hot Cell and then to the rest of the HRT Building. The objectives of this project were to assess the accidental release of 137 CsCl and its implications related to emergency response methods and the ramifications of 137 CsCl transport. The phenomenology of this event was also compared with past alkali halide dispersal events. The vast number of measurements and samples collected by the remediation contractors, the Department of Energy's Nuclear Emergency Support Team, and the small number of retrospective samples collected by the authors informed the analysis. The techniques included (1) autoradiography and electron microscopy of samples collected from the HRT Building and the irradiator, (2) 3D visualization of deposition on surfaces and within the ventilation system, and (3) a study of the damage to the source capsule to evaluate the Cs particle size and particle composition due to the grinding accident. Subsequently, the cesium contaminant transport through the numerous pathways in the building was reconstructed to assess the deposition on surfaces as a function of particle size. The implications for emergency response are relevant to data quality and management. A Data Quality Objective (DQO) guides data collection methods so that they have appropriate accuracy and precision for the intended application. Recommendations were made with respect to the sample collection protocols and sample archival.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2025

Operando probing dynamic migration of copper carbonyl during electrocatalytic CO2 reduction

Single crystals and shape-controlled nanocrystals are well known to exhibit facet-dependent catalytic properties. However, few studies have investigated how those nanocrystals evolve and (de)activate during reactions, calling for the development of nanoscale time-resolved operando methods. In this context, we have designed Cu nanocubes as a model system to elucidate the underlying driving force of dynamic nanocatalyst reconstruction during the CO2 reduction reaction (CO2RR). Operando electrochemical liquid-cell scanning transmission electron microscopy (EC-STEM) and synchrotron-based X-ray spectroscopy reveal the size- and potential-dependent complete transformation from (100)-oriented Cu@Cu2O nanocubes to polycrystalline metallic Cu nanograins under CO2RR conditions. In addition, machine learning-assisted operando four-dimensional STEM reveals that large Cu nanograins derived from nanocubes form mainly crystalline domains, while their smaller counterparts are more amorphous due to faster evolution kinetics. In situ Raman spectroscopy and density functional theory calculations suggest that CO drives the ejection of single Cu atoms, resulting in few-nanometre Cu clusters and the surface migration of highly mobile copper carbonyl (Cu–CO) species. Combined, these multimodal operando methods and theoretical approaches pave the way for understanding the complex structural evolution of energy-related nanocatalysts under electrochemical conditions.

Yang, Yao↗
DOE OSTI2025

Ion dynamics in hexagonal boron nitride ionogel electrolytes

Ionogel electrolytes incorporating exfoliated hexagonal boron nitride (hBN) nanoplatelets are promising materials for next-generation energy storage systems. However, detailed understanding of their ion transport properties at the molecular level remains limited. This study employs diffusion and relaxation nuclear magnetic resonance (NMR) techniques, including fast-field cycling (FFC) NMR, to investigate the dynamics of ionic species in hBN-ionogels. By spanning a broad frequency range from 30 kHz using FFC NMR to high-field NMR (500–800 MHz), we reveal distinct relaxation mechanisms governing ion dynamics in ionogels with and without lithium salts. Our results highlight the role of hBN in modulating molecular rotation and translational motion, significantly affecting 1 H and 19 F relaxation profiles. The presence of Li + alters the dynamic behavior in ionogels, enhancing anion mobility at the interface. Notably, 7 Li relaxation reveals strong interactions with the hBN surface that cannot be detected by diffusion NMR. Furthermore, these findings underscore the importance of spanning a broad frequency range in NMR studies of ionogels and provide critical insights into optimizing their design as novel electrolytes.

Electrolytes↗
DOE OSTI2026

How Does Water Dissociation Work in Bipolar Membranes?

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 mediate proton-transfer steps, and catalyst mobile electronic/ionic charges redistribute the junction electric potential drop to shape the local electric fields and reactive microenvironments. Kinetic analyses suggest two regimes of heterogeneous WD mechanism, including field-driven ordering of interfacial water and a Second-Wien-Effect dissociation-barrier lowering. We conclude by defining the key unknown variables (local pH, electrostatic potential, catalyst charge state and relationships among mechanisms) and outlining experimental and multiscale modeling strategies needed for predictive WD catalysis and for controlling related ion-transfer reactions.

Wu, Yifan↗