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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Cobalt-free and high-rate stable 5V lithium nickel manganese oxide spinel cathodes enabled via surface oxygen vacancies

Spinel LiNi 0.5 Mn 1.5 O 4 offers both the high-rate, low-cost and safety advantages of LiFePO 4 and the high energy density of LiNiₓMnᵧCo₁₋ₓ₋ᵧO₂ and LiNiₓCoᵧAlzO₂ cathodes. However, the large operating voltage of these materials induces electrolyte oxidation, which degrades the interface and drives Mn dissolution. These reactions are further exacerbated at high rates due to temperature rise. In this study, we discover that ammoniacal treatment followed by annealing introduces a high density of oxygen vacancies in the “near-surface region” of LiNi 0.5 Mn 1.5 O 4 particles. These vacancies release electrons changing the oxidation state of Mn and suppressing its tendency to oxidize the electrolyte. Further, these vacancies enhance the electrode’s electronic conductivity (by ∼3-fold) and Li + diffusivity (by ∼2-fold) greatly improving charge transport, especially when operated at high rates. This results in an across-the-board improvement in self-discharge, specific capacity, energy density, rate capability, coulombic efficiency and cycling stability. When cycled at ∼200 mA g −1 , the capacity fade averaged over 3000 cycles for the surface vacancy-enriched material is ∼0.0167% per cycle compared to an order of magnitude higher fade rate for the baseline material. In conclusion, these findings reveal the potential of targeted surface oxygen vacancy doping to develop cobalt-free and high energy density cathodes that tolerate fast charging and deliver improved cycle life.

Cobalt-free cathodes↗
DOE OSTI2025

Gas-mediated defect engineering in earth-abundant Mn-rich layered oxides for non-aqueous sodium-based batteries

Gases are often by-products of battery materials during cell formation and degradation, affecting the cycle life and safety of rechargeable batteries. However, understanding gas-mediated (electro)-chemical reactions and nanoscale structural transformations during the synthesis of battery electrode materials remains challenging because of the lack of suitable characterization routes and the complexity of the interplay between thermodynamics and kinetics. Here, in this study, we use operando synchrotron X-ray diffraction, in situ transmission X-ray microscopy and multiscale modelling to elucidate the reaction pathways and microstructural defect development of earth-abundant Mn-rich layered oxides as positive electrode materials for sodium-based batteries. In particular, we demonstrate the dominant role of CO 2 over O 2 and H 2 O (g) in modulating the competition between entropy and enthalpy during solid-state synthesis. Using Ni 0.25 Mn 0.75 CO 3 as a model precursor, we reveal that CO 2 generation favours the formation of entropy-driven metastable intermediates, suppresses closed pore/nanovoids formation and decreases chemical heterogeneity and residual lattice strain of Mn-rich layered oxides during the synthesis. This result motivates a fast-sintering strategy to promote CO 2 release, which ultimately leads to improved chemo-mechanical and electrochemical stability of the Mn-rich positive electrodes when tested in non-aqueous Na metal coin cells.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Laboratory Investigations: Low Earth Orbit Environment Chemistry With Spacecraft Surfaces

Long-term space operations that require exposure of material to the low earth orbit (LEO) environment must take into account the effects of this highly oxidative atmosphere on material properties and the possible contamination of the spacecraft surroundings. Ground-based laboratory experiments at Los Alamos using a newly developed hyperthermal atomic oxygen (AO) source have shown that not only are hydrocarbon based materials effected but that inorganic materials such as MoS2 are also oxidized and that thin protective coatings such as Al2O3 can be breached, producing oxidation of the underlying substrate material. Gas-phase reaction products, such as SO2 from oxidation of MoS2 and CO and CO2 from hydrocarbon materials, have been detected and have consequences in terms of spacecraft contamination. Energy loss through gas-surface collisions causing spacecraft drag has been measured for a few select surfaces and has been found to be highly dependent on the surface reactivity.

Jon B Cross↗
DOE OSTI2024

Additive‐Free Oxidized Spiro‐MeOTAD Hole Transport Layer Significantly Improves Thermal Solar Cell Stability

Perovskite solar cells are among the most promising new solar technologies, already surpassing polycrystalline silicon solar cell efficiencies. The stability of the highest efficiency devices at elevated temperature is, however, poor. These cells typically use Spiro-MeOTAD as the hole transporting layer. It is generally believed that additives, required for enhancing electrical conductivity and optimizing energy level alignment, are responsible for the reduced stability—inferring that Spiro-MeOTAD based hole transporting layers are intrinsically unstable. Here, a reliable noble metal free synthesis of Spiro-MeOTAD (bis(trifluoromethane)sulfonimide) 4 is presented which is used as the oxidizing agent. No additives are added to the partially oxidized Spiro-MeOTAD hole-transporting layer. Device efficiencies up to 24.2% are achieved. Electrical conductivity is largely developed by the first 1% oxidation. Further oxidation shifts the energy levels away from the vacuum level, which allows tuning of the energy level alignment without the use of additives—contradicting the current understanding of this system. Without additives, devices demonstrate significant improvement in stability at elevated temperatures up to 85 °C under one sun over 1400 h continuous illumination. The remaining degradation is pinpointed to ion migration and reactions in the perovskite layer which may be further suppressed with compositional engineering and adequate ion barrier layers.

14 SOLAR ENERGY↗
DOE OSTI2025

Electrochemical Behavior of Cerium at an Indium Tin-Doped Oxide Electrode in Acidic Media

The redox behavior and speciation of cerium at mesoporous thin films composed of nanoparticles of indium tin-doped oxide (nITO) electrodes were characterized in pH 4.8, 0.1 M acetate buffer and both 0.1 and 1 M HNO 3 using electrochemical techniques and X-ray photoelectron spectroscopy. Anodic deposition of ceria species from Ce(III) to the nITO electrode was achieved under all solvent conditions via spontaneous condensation of electrochemically generated ceric hydroxide species. In 1 M nitric acid, the rate of CeO 2 dissolution is on the same order as CeO 2 deposition, resulting in negligible amounts of CeO 2 electrodeposited at the nITO surface. The cathodic stripping of CeO 2 from the nITO substrate deposited in 0.1 M nitric acid or pH 4.8 acetate buffer follows a 2-step process where Ce(IV)-oxide is initially reduced to an unstable Ce(III)-oxide species that rapidly undergoes acid catalyzed dissolution to yield soluble Ce(III) (aq) . These findings provide a foundation for the pH and anodic potential controlled deposition of CeO 2 thin films to ITO substrates, which can aid in the development of materials composed of ceria. As a result, they can also be used to infer likely analogous actinide redox behavior and speciation at these electrodes.

Cerium↗
DOE OSTI2026

Formation of Bimetallic Nanoparticles via Exsolution Using a Reducible Metal Oxide Capping Layer

Bimetallic nanoparticles are promising catalysts that can improve performance in heterogeneous catalysis and solid-state electrochemistry. Exsolution is a useful method for forming such nanoparticles; however, it is limited by the elements present within the host oxide lattice. Here, in this work, we develop and demonstrate a strategy to form bimetallic particles from La 0.5 Sr 0.5 Ti 0.94 Ni 0.06 O 3 (LSTN) exsolution and using a reducible SnO 2 capping layer, expanding the range of elements available for bimetallic nanoparticle formation. Using this capping layer strategy, we formed nickel–tin (Ni 0 –Sn 0 ) bimetallic nanoparticles via exsolution. We used in situ near-ambient pressure X-ray photoelectron spectroscopy to monitor surface chemical changes during exsolution, showing that first, SnO 2 volatilized. This SnO 2 loss exposed the perovskite surface of LSTN to reducing conditions, which induced Ni exsolution, and compounded with SnO 2 reduction led to the formation of bimetallic Ni 0 –Sn 0 particles. To evaluate the associated microstructural evolution, we measured grazing incidence small-angle X-ray scattering (GISAXS), which confirmed the loss of the SnO 2 capping layer, and scattering simulations suggested the formation of bimetallic particles. We confirmed the bimetallic nanoparticle composition and morphology by Auger spectroscopy and scanning transmission electron microscopy. The resulting bimetallic nanoparticles were smaller and more thermally stable than the monometallic Ni counterparts on LSTN. This capping layer and exsolution approach allow synthesizing multimetallic nanoparticles and can be applied to other reducible metal oxides and perovskite hosts, broadening the compositional space for advanced catalytic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Enhancing NO Reduction by CO Over NiO/CeO 2 Catalyst by Optimizing the Metal Oxide–Support Interaction

Noble metal catalysts are widely used in three-way catalysts (TWCs) due to their high efficiency, but their scarcity and high cost drive the need for effective, low-cost alternatives. Here, in this work, a series of NiO/CeO 2 catalysts were engineered by modulating the OH content and crystallite size of the CeO 2 support. This approach yielded Ni species ranging from isolated single atoms to small clusters and larger aggregates, with varied NiO/CeO 2 interaction strengths. Evaluation of their performance in NO reduction by CO, CO oxidation, and the water–gas shift reaction revealed that the NiO/CeO 2 -300 catalyst, featuring small CeO 2 crystallites and highly dispersed NiO clusters, delivered superior activity for NO reduction and CO oxidation. It was demonstrated that small NiO clusters, due to their efficient CO adsorption and activation, were more active than Ni single atoms. Furthermore, the presence of water was found to influence the catalyst stability, with NiO clusters less stable than single atoms likely due to the hydroxylation effect leading to the formation of Ni(OH) 2 . Oxygen storage capacity measurements revealed that performance was governed by a combination of CeO 2 crystallite size and the abundance of NiO/CeO 2 interfaces. These findings demonstrated that the catalytic performance of Ni/CeO 2 systems could be maximized by optimizing the Ni nanostructure and its interaction with CeO 2 support, positioning them as a promising, multifunctional nonprecious alternative for three-way catalysis application.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Visualizing Crystallization Dynamics and Transformation Pathways of Disordered Rocksalt Oxides During Thermally Activated Sol–Gel Synthesis

Sol–gel synthesis is a wet-chemical processing route for fabricating functional materials with control over composition and microstructure at relatively low temperatures compared to conventional solid-state synthesis. While sol–gel process initiates with intermixed molecular precursors, the early-stage nucleation pathways are insufficiently understood. Here, in this study, the chemical and structural transformation of ion disordered rocksalt (DRX) Li 1.2 Mn 0.4 Ti 0.4 O 2 (LMTO), a promising cathode material for lithium batteries, is studied by multiscale characterizations. In situ heating transmission electron microscopy (TEM) using a liquid cell visualizes and identifies crystallization pathways at the nanoscale. While some regions follow a classical multi-step transition through thermodynamically stable intermediates, others exhibit a kinetic shortcut via a localized amorphous matrix to directly form the DRX structure. Macroscale Fourier transform infrared spectroscopy corroborates the findings and reveals that transition metal ions are more strongly incorporated into the acetate-coordinated network than lithium. Although in situ heating TEM captures diverse local transformation pathways, in situ synchrotron X-ray diffraction indicates that the macroscopic transformation proceeds predominantly through spinel LMTO and lithium titanates toward DRX-LMTO. The findings uncover the spatiotemporal chemical and structural transformations in sol–gel derived DRX-LMTO materials, and call for fine-tuning of such sol–gel chemistries to manipulate the crystallization pathways and achieve target material homogeneity more efficiently.

cathode material↗
DOE OSTI2026

Influence of Seawater Salts on Magnesium Oxide Hydration: Implications for Carbonation

The effects of individual component salts on MgO hydration and subsequent carbonation have not been systematically investigated despite the increase in utilization of seawater and other brines in the production of MgO-containing next-generation cements, fire retardants, and sorbents for CO2. Here, we present a study of MgO hydration in the presence of individual saltwater cations at a range of concentrations, as well as binary mixtures at seawater concentrations, and subsequent carbonation. We observed that the presence of the cations increased MgO dissolution rates and that the subsequent carbonation extent of the hydrated material remained constant or even increased. Since the presence of these salts during hydration does not show negative effects on subsequent carbonation in our experimental study, the application of seawater and other brines containing high concentrations of these salts to hydrate MgO in industrial processes is likely feasible.

Evans, Barbara [ORNL] (ORCID:0000000225742567)↗
DOE OSTI2026

Superconducting Material Growth for Radio-Frequency (RF) Cavities

Superconducting radio-frequency (SRF) cavities, usually manufactured from Niobium (Nb), are vital components of modern particle accelerators because of their ability to achieve high acceleration gradients with little power dissipation. Naturally forming Nb surface oxides significantly alter cavity performance by changing surface resistance. A nondestructive characterization of oxide thickness is helpful for relating surface processing treatments to cavity performance. This work develops a protocol to measure Nb oxide thickness using Angle-Resolved X-ray Photoelectron Spectroscopy (ARXPS) while correcting instrumental errors. Using uniform bulk standard samples (Silver, Aluminum oxide, and Germanium), we determined a baseline correction factor to account for analyzer-related intensity evolution as the measurement angle increases. The correction factor was then applied to Nb 3d ARXPS data. Applying the Strohmeier equation to the corrected data yielded a Nb2O5 thickness of 6.04 nm, closely matching the 5.5 (±.05) nm value obtained from cross-sectional transmission electron microscopy. Our approach will bring a method to incorporate inherent errors in the thickness measurements using ARXPS and can be broadly applied to improve the accuracy of thickness measurements in a wide range of heterostructures.

Lambert, Nathan [Fermilab]↗
NASA NTRS1994

Resistance of Silicon Nitride Turbine Components to Erosion and Hot Corrosion/Oxidation Attack

Silicon nitride turbine components are under intensive development by AlliedSignal to enable a new generation of higher power density auxiliary power systems. In order to be viable in the intended applications, silicon nitride turbine airfoils must be designed for survival in aggressive oxidizing combustion gas environments. Erosive and corrosive damage to ceramic airfoils from ingested sand and sea salt must be avoided. Recent engine test experience demonstrated that NT154 silicon nitride turbine vanes have exceptional resistance to sand erosion, relative to superalloys used in production engines. Similarly, NT154 silicon nitride has excellent resistance to oxidation in the temperature range of interest - up to 1400 C. Hot corrosion attack of superalloy gas turbine components is well documented. While hot corrosion from ingested sea salt will attack silicon nitride substantially less than the superalloys being replaced in initial engine applications, this degradation has the potential to limit component lives in advanced engine applications. Hot corrosion adversely affects the strength of silicon nitride in the 850 to 1300 C range. Since unacceptable reductions in strength must be rapidly identified and avoided, AlliedSignal and the NASA Lewis Research Center have pioneered the development of an environmental life prediction model for silicon nitride turbine components. Strength retention in flexure specimens following 1 to 3300 hour exposures to high temperature oxidation and hot corrosion has been measured and used to calibrate the life prediction model. Predicted component life is dependent upon engine design (stress, temperature, pressure, fuel/air ratio, gas velocity, and inlet air filtration), mission usage (fuel sulfur content, location (salt in air), and times at duty cycle power points), and material parameters. Preliminary analyses indicate that the hot corrosion resistance of NT154 silicon nitride is adequate for AlliedSignal's initial engine applications. Protective coatings and/or inlet air filtration may be required to achieve required ceramic component lives in more aggressive environments.

Nitride↗
DOE OSTI2026

Fingerprinting Uranium Oxides with Electron Energy Loss Spectroscopy Supported by Theoretical Computations

Uranium oxides occur in a variety of phases that differ in crystal structure and uranium oxidation states. Electron energy loss spectroscopy (EELS) is one of the few techniques that has sufficient spatial resolution and sensitivity to electronic structure to distinguish amongst phases at the nanoscale. However, beam-sensitive materials such as uranium oxides are subject to spectral modification due to interactions with the electron beam. Therefore, theory support is essential to reliably exclude the impact of beam damage and generate true reference datasets. Here we use a comparison of theoretical and experimental spectra to probe the impact of beam damage on O K-edge and U N-edge (N6,7 and N4,5) EELS spectra of various single-valent and mixed-valence uranium oxide bulk phases. Using a low-dose experimental set-up, we show that the O K-edge theoretical spectra are in excellent agreement with experiment for both peak positions and relative intensities of respective peaks. In contrast, U N-edge features are less distinguishing due to the partially localized nature of the U 5f orbitals and overlapping multiplet and spin–orbit coupling effects. This work demonstrates that O K-edge EELS is sufficiently diagnostic to distinguish a wide range of uranium oxides and that the experimental approach used here minimizes beam damage and allows valence state discrimination across the U(IV), U(V) and U(VI) series. When combined with imaging modes available in electron mi-croscopy, the work enables detailed investigation and characterization of uranium redox transformations at the nanoscale.

Carbone, Jacopo↗
DOE OSTI2023

Polycarbonate‐Based Solid‐Polymer Electrolytes for Solid‐State Sodium Batteries

Solid-polymer electrolytes comprised of polypropylene carbonate (PPC) and varied sodium bis(fluorosulfonyl)imide (NaFSI) salt concentrations are investigated for implementation as a conductive solid polymer electrolyte into solid-state cathode composites utilizing a sodium-layered oxide active material. The ionic conductivity generally increases with NaFSI salt content, reaching ≈1 mS cm −1 at 80 °C at the highest salt concentration (PPC:NaFSI = 0.5:1). Through an all-in-one slurry casting method, Na 2/3 Ni 1/3 Mn 2/3 O 2 cathode composites are fabricated in which the dispersed PPC electrolyte acts as the primary binder. Enabled by a bilayer polymer electrolyte system, cycling performance with the PPC cathode electrolyte is optimized with respect to salt concentration and anode material. The best cyclability is achieved with a moderate salt concentration electrolyte (PPC:NaFSI = 5:1), showcasing an initial capacity of 83 mA h g −1 with a remarkable 80% capacity retention after 150 cycles at C/5 rate and 60 °C. The superior performance of the lower salt concentration electrolyte is attributed to better electrochemical stability, as confirmed by linear sweep voltammetry and online electrochemical mass spectrometry measurements. In conclusion, these results underscore the potential of carbonate-based polymer electrolytes and the importance of balancing electrolyte conductivity and stability in cell design.

25 ENERGY STORAGE↗
DOE OSTI2025

A Review of the Influence of Processing Parameters on ODS Steels Produced via Additive Manufacturing Techniques

Abstract This paper reviews current observations regarding processing conditions for oxide dispersion-strengthened steels consolidated through additive manufacturing techniques. Variations in ODS steels observed across process parameters include changes in grain size, grain texture, oxide size, density of oxides, porosity, melt pool characteristics, and mechanical properties. These properties were then compared across techniques to understand which techniques and processing conditions lead to the highest strength, ductility, and oxide density. Current literature suggests that a mix of grain types, in the form of either morphology or phase, can significantly increase the strength of printed ODS steels. Meanwhile, the most ductile samples, regardless of consolidation technique or matrix material, were made from feedstock with oxide additions located on the powder surface. Reported grain and oxide sizes were plotted against the ratio of laser power to scan speed, volumetric energy density, and normalized enthalpy. No strong correlation between these values and microstructural features was observed. The plots that were made suggest that a larger data set, more in-depth representative equations, and more defined material properties as a function of specific feedstock used are necessary to determine a value that can be correlated to the printed ODS steel microstructure.

deJong, Matthew↗
DOE OSTI2023

Atomic Dynamics of Multi‐Interfacial Migration and Transformations

Redox-induced interconversions of metal oxidation states typically result in multiple phase boundaries that separate chemically and structurally distinct oxides and suboxides. Directly probing such multi-interfacial reactions is challenging because of the difficulty in simultaneously resolving the multiple reaction fronts at the atomic scale. Using the example of CuO reduction in H 2 gas, a reaction pathway of CuO → monoclinic m-Cu 4 O 3 → Cu 2 O is demonstrated and identifies interfacial reaction fronts at the atomic scale, where the Cu 2 O/m-Cu 4 O 3 interface shows a diffuse-type interfacial transformation; while the lateral flow of interfacial ledges appears to control the m-Cu 4 O 3 /CuO transformation. Together with atomistic modeling, it is shown that such a multi-interface transformation results from the surface-reaction-induced formation of oxygen vacancies that diffuse into deeper atomic layers, thereby resulting in the formation of the lower oxides of Cu 2 O and m-Cu 4 O 3 , and activate the interfacial transformations. In conclusion, these results demonstrate the lively dynamics at the reaction fronts of the multiple interfaces and have substantial implications for controlling the microstructure and interphase boundaries by coupling the interplay between the surface reaction dynamics and the resulting mass transport and phase evolution in the subsurface and bulk.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Development of an Amine Oxide Polyzwitterion Brush Martini Model with Polarizable Water and Ions

Abstract In order to accurately simulate the fouling process of proteins onto polyzwitterion brushes, models that accurately capture the hydration properties and chain conformations of such brushes must first be established. We developed a Martini coarse-grained (CG) model for amine oxide polyzwitterion (PNOMA) brushes, a promising class of antifouling materials, in polarizable water and ions by fitting to all-atom bond and angle distributions, monomer hydration free energy, monomer–monomer distance potential of mean force (PMF), and monomer–salt radial distribution functions (RDFs). Martini 2.2P was selected for compatibility with the established polarizable water and ion models. For comparison with PNOMA, we also constructed models for conventional sulfobetaine (PSBMA) and phosphorylcholine (PMPC) polyzwitterions and the polycation PMETAC using established nonbonded bead types from the literature and refitting bond and angle potentials. We simulated each polymer brush chemistry for varying grafting density and chain length, validating brush height scaling relations against experimental data. The CG models captured the relative hydration strengths among different polyzwitterion chemistries, and brush heights extrapolated to higher molecular weights are in agreement with experimental ellipsometry data. We find that chain swelling of the superhydrophilic PNOMA brushes lies between that of the traditional polyzwitterions PSBMA/PMPC and the polycation PMETAC. For PNOMA brushes in NaCl solution, simulated brush height decreases with salt concentration due to the selectively strong interactions between amine oxide and sodium ions.

Walker, Christopher C. [Oak Ridge National Laborat↗
NASA NTRS2026

Tracing the Source of Carbon Oxides on the Large Moons of Uranus

The Uranian moons Ariel, Umbriel, Titania, and Oberon are enriched in CO 2 mixed with CO, but the origin(s) of these carbon oxides, be they primarily native or radiolytic, remain(s) uncertain. Using data collected by NIRSpec on the James Webb Space Telescope (JWST), we measured the spectral signature of CO 2 and other carbon oxides to help disentangle these hypotheses. Through comparison to laboratory data, we find that many of the detected spectral features are consistent with CO 2 ice, including 12 CO2 scattering peaks (4.15–4.26 μm), multilobe 13 CO 2 bands (4.35–4.43 μm), and CO 2 biphonon and triphonon modes (4.80–5.25 μm). Our measurements show that CO 2 and CO are concentrated on the trailing hemispheres of the inner moons Ariel and Umbriel, potentially supporting a radiolytic production hypothesis, consistent with prior ground-based results. However, many of the identified spectral features are only observed in thick crystalline ice deposits measured in the laboratory, which may be difficult to form via radiolysis of carbon-bearing material mixed in icy regoliths. Similarly, the data exhibit weak 4.02 and 4.40 μm bands, hinting at the presence of carbonate minerals and 13 CO 2 clathrates, respectively, possibly formed in the interiors of these moons. Furthermore, JWST has revealed that CO 2 is widespread at Uranus, present in its system of rings, ring moons, and irregular satellites, consistent with its largest moons accreting CO 2 and other carbon oxides from the Uranian subnebula. We conclude that exposed carbon oxides are potentially native, with their surface distributions shaped by charged particle irradiation and seasonal sublimation–condensation cycles.

Ice spectroscopy↗