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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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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Tuning Catalytically Active Single Sites in Nonstoichiometric, Mixed Metal Oxides for Oxygen Electrocatalysis (Final Technical Report)

The objective of the proposed work is to employ controlled synthesis, advanced characterization, detailed electrochemical testing and theoretical calculations to develop a framework that would guide the design of robust, non-stoichiometric mixed metal oxides for oxygen electrocatalysis. In this research plan, we focus around the idea of tuning the metal ion composition and environment to create single atom centers with the utmost electrocatalytic activity. We hypothesized that tuning the cationic sites in nonstoichiometric mixed metal oxides will lead to single 4d/5d metal surface sites with optimal catalytic activity for low temperature oxygen reduction (ORR) and oxygen evolution (OER) at solid/liquid interfaces. We will focus on different crystal structures of these oxides including Ruddlesden-Popper (R-P) oxides, simple perovskites and pyrochlores due to their flexibility in accommodating different metal cation dopants, and the fact that they represent variations in the cationic arrangements in non-stoichiometric mixed metal oxide structures, which will lead to an understanding of how bulk crystal structure effects catalytic activity and stability of these systems.

08 HYDROGEN↗
DOE OSTI2025

eMosaic: Electrification Mosaic Platform for Grid Informed Smart Charging Management (Final Scientific/Technical Report)

ABB (Prime Contractor), in collaboration with its partners at the Utah State University (USU), Idaho National Laboratory, Rocky Mountain Power (RMP), and Electric Power Engineers (EPE), have performed research, development, and wide scale demonstration of a scalable and resilient Electrification Mosaic (eMosaic) platform for Smart Charge Management (SCM) for Electric Vehicle Infrastructure. Work was completed under DE EE0009194, titled “eMosaic Electrification Mosaic Platform for Grid Informed Smart Charging Management”, funded by the US Department of Energy. The project members developed algorithms that provide localized and bulk grid services and that reduce and stabilize costs all the way down the supply chain to the PEV owner through SCM. This platform aggregates telemetry from multiple data sources as pieces of the larger picture including personal, private fleet or transportation EVs, fast chargers and other supply equipment, weather service information, and geographically distributed charging sites such as public lots, garage and retail, and private or shared usage depots. ABB and the project team designed, tested, and improved a charging management system at local/edge and cloud levels. The ultimate objective of the project was to convincingly demonstrate that the developed secure eMosaic plat-form can be readily and favorably adopted by diverse utilities and site owners at scale. This was achieved through a demonstration plan with field deployment at several physical sites across 4 states and additional scalable simulation from high fidelity charging models.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1985

Impurity Extraction by Droplets

The goals are to model and to measure the phase equilibrium properties of a finely divided fluid containing a large number of chemically similar species. The objective is to develop an accurate, usable model for such phenomena as pollutant extraction of rain clouds, industrial separation in spray towers, and separation in emulsions. The project was designed as a hierarchy of complementary theoretical and experimental steps. A theory was developed to describe the segregation of complex impurities at the interface of a solvent. This phenomenon is important in phase behavior when a large fraction of molecules in a material are near an interface, the situation in a finely divided material. The theory will be modified to account for the effect of surface curvature on the surface tension. The study of mixtures differs from pure fluids not only because of the surface effects but also because composition differences between the droplet and the surrounding vapor can stabilize a droplet with respect to a bulk phase.

Morrison, G.↗
NASA NTRS1990

A cloudiness transition in a marine boundary layer

In situ aircraft data and lidar data are used to analyze a transition in the boundary layer thermodynamic structure from a clear boundary layer through small cumulus and broken stratocumulus to a deck of solid stratocumulus. The data was collected in conjunction with a Landsat overpass on July 7, 1987 off the coast of southern California. A steady progression in mixing line stability is seen associated with the change in cloudiness. The (empirically based) stability threshold for the breakup of this stratocumulus is that the slope of the mixing line is 0.66 + or - 0.04 of the slope of the wet virtual adiabat. A simple linear parameterization is proposed for cloud fraction in terms of mixing line stability. Surface flux measurements are consistent with bulk aerodynamic estimates.

Boers, Reinout↗
NASA NTRS1987

Perovskite oxides: Oxygen electrocatalysis and bulk structure

Perovskite type oxides were considered for use as oxygen reduction and generation electrocatalysts in alkaline electrolytes. Perovskite stability and electrocatalytic activity are studied along with possible relationships of the latter with the bulk solid state properties. A series of compounds of the type LaFe(x)Ni1(-x)O3 was used as a model system to gain information on the possible relationships between surface catalytic activity and bulk structure. Hydrogen peroxide decomposition rate constants were measured for these compounds. Ex situ Mossbauer effect spectroscopy (MES), and magnetic susceptibility measurements were used to study the solid state properties. X ray photoelectron spectroscopy (XPS) was used to examine the surface. MES has indicated the presence of a paramagnetic to magnetically ordered phase transition for values of x between 0.4 and 0.5. A correlation was found between the values of the MES isomer shift and the catalytic activity for peroxide decomposition. Thus, the catalytic activity can be correlated to the d-electron density for the transition metal cations.

Carbonio, R. E.↗
NASA NTRS1988

Perovskite-type oxides - Oxygen electrocatalysis and bulk structure

Perovskite type oxides were considered for use as oxygen reduction and generation electrocatalysts in alkaline electrolytes. Perovskite stability and electrocatalytic activity are studied along with possible relationships of the latter with the bulk solid state properties. A series of compounds of the type LaFe(x)Ni1(-x)O3 was used as a model system to gain information on the possible relationships between surface catalytic activity and bulk structure. Hydrogen peroxide decomposition rate constants were measured for these compounds. Ex situ Mossbauer effect spectroscopy (MES), and magnetic susceptibility measurements were used to study the solid state properties. X ray photoelectron spectroscopy (XPS) was used to examine the surface. MES has indicated the presence of a paramagnetic to magnetically ordered phase transition for values of x between 0.4 and 0.5. A correlation was found between the values of the MES isomer shift and the catalytic activity for peroxide decomposition. Thus, the catalytic activity can be correlated to the d-electron density for the transition metal cations.

Carbonio, R. E.↗
NASA NTRS2011

Iron Redox Systematics of Martian Magmas

Martian magmas are known to be FeO-rich and the dominant FeO-bearing mineral at many sites visited by the Mars Exploration rovers (MER) is magnetite [1]. Morris et al. [1] propose that the magnetite appears to be igneous in origin, rather than of secondary origin. However, magnetite is not typically found in experimental studies of martian magmatic rocks [2,3]. Magnetite stability in terrestrial magmas is well understood, as are the stability of FeO and Fe2O3 in terrestrial magmas [4,5]. In order to better understand the variation of FeO and Fe2O3, and the stability of magnetite (and other FeO-bearing phases) in martian magmas we have undertaken an experimental study with two emphases. First we document the stability of magnetite with temperature and fO2 in a shergottite bulk composition. Second, we determine the FeO and Fe2O3 contents of the same shergottite bulk composition at 1 bar and variable fO2 at 1250 C, and at variable pressure. These two goals will help define not only magnetite stability, but pyroxene-melt equilibria that are also dependent upon fO2.

Righter, K.↗
NASA NTRS2012

Exploring the Frequency Stability Limits of Whispering Gallery Mode Resonators for Metrological Applications

Whispering gallery mode resonators are attracting increasing interest as promising frequency reference cavities. Unlike commonly used Fabry-Perot cavities, however, they are filled with a bulk medium whose properties have a significant impact on the stability of its resonance frequencies. In this context that has to be reduced to a minimum. On the other hand, a small monolithic resonator provides opportunity for better stability against vibration and acceleration. this feature is essential when the cavity operates in a non-laboratory environment. In this paper, we report a case study for a crystalline resonator, and discuss the a pathway towards the inhibition of vibration-and acceleration-induced frequency fluctuations.

meterology↗
DOE OSTI2025

Delineating the Factors Impacting the Electrochemical Behavior of Single-Crystal High-Nickel Layered Oxide Cathodes

High-nickel (Ni) (≥80%) single-crystal LiNi 1-x-y Mn x Co y O 2 (NMCs) have garnered recent interest as cathodes in lithium (Li)-ion batteries (LIBs). However, capacity fade at high voltages, particularly after the onset of the H2–H3 phase transition, hampers their viability. In this study, single-crystal LiNi 0.8 Mn x Co 0.2-x O 2 (x = 0.2, 0.1, 0) are synthesized and tested in LiPF 6 in ethyl methyl carbonate-based electrolytes, with and without monofluoroethylene carbonate and LiF 2 PO 2 additives, to clarify the effects of Co/Mn ratio and surface stabilization on high-voltage cycling degradation. By imposing a kinetic barrier to the accessible H2–H3 capacity, surface reconstruction is identified as the primary driver of high-voltage capacity loss, being greater in the Co-free cathode and in the absence of fluorinated electrolyte components. This is attributed to a synergy between increased mechanical stress due to worsened bulk and interfacial H2–H3 kinetics and decreased interfacial stability due to the poor passivating capability of the electrolyte. Here, the findings highlight the importance of limiting cathode impedance growth during high-voltage cycling, which can be achieved by tuning bulk dopants and electrolyte chemistry.

25 ENERGY STORAGE↗
DOE OSTI2026

Encumbering the Copper(I)-Diimine Coordination Sphere with a Benzyl Group: Impact on the Stability and Photoredox Properties

Copper(I)-bisdiimine complexes, [Cu(NN) 2 ] + (where NN represents a diimine such as phenanthroline or bipyridine derivatives), are considered promising photosensitizers for various photochemical applications. However, their effectiveness is subject to several key challenges. In particular, controlling steric strain around the copper(I) center by introducing appropriate substituents (R) at the α-position of the nitrogen atoms is crucial for optimizing the excited-state properties of the complex. In brief, increasing the size of R leads to longer emission lifetimes and higher quantum yields. Additionally, the energy of the singlet excited state rises with increasing steric bulk, enhancing photoinduced reactivity. However, excessive steric strain from bulky substituents can significantly destabilize the coordination sphere. To balance complex stability with increased steric bulk around the metal center, we have developed two novel non-symmetrical ligands featuring branched alkyl chains and benzyl groups at the α-position of the nitrogen atoms. Here, our findings demonstrate that intramolecular π-stacking interactions between the benzyl group and the opposing phenanthroline ligand contribute to stabilizing the coordination sphere. Furthermore, the flexibility of the benzyl group reinforces the tetrahedral geometry around copper(I), resulting in an increased singlet excitedstate energy compared to benchmark complexes. Notably, we show that this enhancement in excited-state energy translates into greater excited-state reactivity.

Copper(I)↗
DOE OSTI2025

Map of the Zintl AM 2 Pn 2 Compounds: Influence of Chemistry on Stability and Electronic Structure

The AM 2 Pn 2 (A= Ca, Sr, Ba, Yb, Mg; M = Zn, Cd, Mg; and Pn = N, P, As, Sb, Bi) family of Zintl phases has been known as thermoelectric materials and has recently gained much attention for highly promising materials for solar absorbers in single-junction and tandem solar cells. In this paper, we will, from first principles, explore the entire family of AM 2 Pn 2 compounds in terms of their ground-state structure, thermodynamic stability, and electronic structure. We also perform photoluminescence spectroscopy on bulk powder and thin film samples to verify our results, including the first measurements of the band gaps of SrCd 2 P 2 and CaCd 2 P 2 . The AM 2 Pn 2 compounds exhibit broad stability, are mostly isostructural to CaAl 2 Si 2 (P$\overline{3}$m1), and cover a wide range of band gaps from 0 to beyond 3 eV. This could make them useful for a variety of purposes, for which we propose several candidates, such as CaZn 2 N 2 for tandem top cell solar absorbers and SrCd 2 Sb 2 and CaZn 2 Sb 2 for infrared detectors. By examining the band structures of the AM 2 Pn 2 , we find that Mg 3 Sb 2 has the most promise as a thermoelectric material due to several off-Γ valence band pockets, which are unique to it among the compositions studied here.

14 SOLAR ENERGY↗
DOE OSTI2026

First-principles insights into chromium-induced oxide phases in NiO

The high-temperature oxidation of Ni–Cr alloys leads to complex oxide scales comprising Ni(Cr)O solid solutions, NiCr 2 O 4 spinel, and Cr 2 O 3 corundum within the NiO matrix. Understanding the atomic-scale mechanisms of Cr segregation and precipitate formation is crucial for enhancing oxidation resistance. Here, we employ density functional theory calculations to investigate Cr behavior on NiO(100), (110), and (111) surfaces and in the bulk. Our results reveal that isolated Cr atoms preferentially segregate to the surfaces, stabilizing Ni(Cr)O solid solutions via strong Cr–O bonding, whereas Cr pairs and clusters favor subsurface migration and bulk aggregation, promoting nucleation of NiCr 2 O 4 and Cr 2 O 3 phases. These findings elucidate a size-dependent segregation mechanism linking Cr coordination environments to oxide phase evolution. This atomic-scale insight informs strategies to tailor oxide microstructures and enhance the high-temperature oxidation resistance of Ni–Cr alloys.

Chromium Segregation↗
NASA NTRS2002

Oxygen Mass Flow Rate Generated for Monitoring Hydrogen Peroxide Stability

Recent interest in propellants with non-toxic reaction products has led to a resurgence of interest in hydrogen peroxide for various propellant applications. Because peroxide is sensitive to contaminants, material interactions, stability and storage issues, monitoring decomposition rates is important. Stennis Space Center (SSC) uses thermocouples to monitor bulk fluid temperature (heat evolution) to determine reaction rates. Unfortunately, large temperature rises are required to offset the heat lost into the surrounding fluid. Also, tank penetration to accomodate a thermocouple can entail modification of a tank or line and act as a source of contamination. The paper evaluates a method for monitoring oxygen evolution as a means to determine peroxide stability. Oxygen generation is not only directly related to peroxide decomposition, but occurs immediately. Measuring peroxide temperature to monitor peroxide stability has significant limitations. The bulk decomposition of 1% / week in a large volume tank can produce in excess of 30 cc / min. This oxygen flow rate corresponds to an equivalent temperature rise of approximately 14 millidegrees C, which is difficult to measure reliably. Thus, if heat transfer were included, there would be no temperature rise. Temperature changes from the surrounding environment and heat lost to the peroxide will also mask potential problems. The use of oxygen flow measurements provides an ultra sensitive technique for monitoring reaction events and will provide an earlier indication of an abnormal decomposition when compared to measuring temperature rise.

Ross, H. Richard↗
DOE OSTI2024

Multi‐Objective Optimization for Rapid Identification of Novel Compound Metals for Interconnect Applications

Abstract Interconnect materials play the critical role of routing energy and information in integrated circuits. However, established bulk conductors, such as copper, perform poorly when scaled down beyond 10 nm, limiting the scalability of logic devices. Here, a multi‐objective search is developed, combined with first‐principles calculations, to rapidly screen over 15,000 materials and discover new interconnect candidates. This approach simultaneously optimizes the bulk electronic conductivity, surface scattering time, and chemical stability using physically motivated surrogate properties accessible from materials databases. Promising local interconnects are identified that have the potential to outperform ruthenium, the current state‐of‐the‐art post‐Cu material, and also semi‐global interconnects with potentially large skin depths at the GHz operation frequency. The approach is validated on one of the identified candidates, CoPt, using both ab initio and experimental transport studies, showcasing its potential to supplant Ru and Cu for future local interconnects.

Chemistry↗
DOE OSTI2024

Epitaxial 2D Magnet and Topological Insulator Heterostructures

I will discuss our latest advances on the epitaxial growth of 2D van der Waals (vdW) magnets and their integration with topological insulators (TI). This work is motivated by the realization of topological phases such as the quantum anomalous Hall effect and highly efficient spin-orbit torque produced by TIs. Our initial studies of MnSe2 growth on Bi2Se3 showed a tendency for the interdiffusion of Mn into the Bi2Se3. This ultimately led to the synthesis of MnBi2Se4 (MBS), a new magnetic TI. Interestingly, the vdW phase is not the thermodynamically stable phase and bulk crystals do not exist, so the epitaxial stabilization of MBS creates the opportunity to explore the magnetic and topological properties of this material. We find that MBS is a layered antiferromagnet, similar to MnBi2Te4, but a difference is that the magnetic moments lie in the plane of the film. Angle resolved photoemission experiments show the presence of a topological surface state with Dirac dispersion. For bilayers of 2D magnets and TIs, we have developed FGT films on Bi2Te3. We first optimized FGT by studying its growth on Ge(111) substrates, where we find that kinetic considerations play a major role. Using cross-sectional scanning transmission electron microscopy and scanning tunneling microscopy, we optimize the FGT films to have atomically smooth surfaces and abrupt interfaces with the Ge(111). Subsequently, we have developed the growth of FGT on Bi2Te3 for the integration of 2D magnets with Tis. Interestingly, we observe room temperature ferromagnetism in FGT/Bi2Te3 heterostructures by varying the growth conditions.

Kawakami, Roland↗
NASA NTRS1982

A time dependent theory of crazing behavior in polymers

The development of crazing is not only a function of stress, but also a function of time. Under a simple state of tension, a craze opening displacement is closely associated with the viscoelastic behavior of the original bulk polymer medium in which individual crazes initiate and develop. Within each craze region, molecular orientation takes place when conditions permit, and a new phase of rearranged molecules governs its local behavior. Based upon a time-dependent viscoelastic two-dimensional model, using a computer program the craze opening displacement field has been calculated, time-dependent craze length was also computed by taking into consideration the molecular orientation mechanism and large deformations in the craze region. Examples are given for simple viscoelastic media with simplified stress distributions. It is interesting to find out that the occurrence of crazing may be interpreted in terms of the stability or instability of the constitutive behavior of the bulk polymer.

Chern, S. S.↗
NASA NTRS1985

Coated oxidizers for combustion stability in solid-propellant rockets

Experiments are conducted in a laboratory-scale (6.25-cm diameter) end-burning rocket motor with state-of-the-art, ammonium perchlorate hydroxy-terminated polybutadiene (HTPB), nonmetallized propellants. The concept of tailoring the stability characteristics with a small amount (less than 1 percent by weight) of COATING on the oxidizer is explored. The thermal degradation characteristics of the coat chemical are deduced through theoretical arguments on thermal diffusivity of the composite material (propellant). Several candidate coats are selected and propellants are cast. These propellants (with coated oxidizers) are fired in a laboratory-scale end-burning rocket motor, and real-time pressure histories are recorded. The control propellant (with no coating) is also tested for comparison. The uniformity of the coating, confirmed by SEM pictures and BET adsorption measurements, is thought to be an advance in technology. The frequency of bulk mode instability (BMI), the pressure fluctuation amplitudes, and stability boundaries are correlated with parameters related to the characteristic length (L-asterisk) of the rocket motor. The coated oxidizer propellants, in general, display greater combustion stability than the control (state-of-the-art). The correlations of the various parameters are thought to be new to a field filled with much uncertainty.

Helmy, A. M.↗
DOE OSTI2026

Atomic‐Scale Surface Imaging of Bulk Epitaxial CsPbBr 3 Perovskite Single Crystals on Mica Using Light Assisted Scanning Tunneling Microscopy at Low‐Temperature (80 K)

Epitaxial single-crystalline CsPbBr 3 perovskite films on mica, prepared ex situ, are explored using a low-temperature scanning tunneling microscope (STM) by probing the unoccupied electronic states of their surface in ultra-high vacuum (UHV) at 80 K. Light-assisted STM measurements under a broadband illumination with visible light were employed to enhance and stabilize surface conductivity. STM imaging across the surface of macroscopic bulk CsPbBr 3 films reveals large flat terraces characterized by a specific type of surface reconstruction, consisting of parallel rows of U-shaped atomic nanostructures. These structures are spaced by 12 Å and exhibit an internal feature size of 5.1 Å. Density functional theory (DFT) calculations reproduce the experimental observations and reveal a competition between different orthorhombic CsPbBr 3 (110) surface reconstructions: a Cs-rich structure, identified as the most energetically stable, and three alternative Pb–Br-rich reconstructions, which are slightly higher in energy yet remain consistent with the STM data. Additional analyses that explicitly account for the mica substrate exclude the cubic CsPbBr 3 phase and other orthorhombic surface orientations, while showing that variations in the mica surface termination do not alter the preferred CsPbBr 3 (110) reconstruction. In conclusion, this combined approach thereby confirms our assignment and resolves previous STM interpretations of CsPbBr 3 .

36 MATERIALS SCIENCE↗