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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

An Investigation of the Electrochemical Activity of (Ba/Sr)FeO 3-y Anodes

FeO x , SrFeO 3-y (SF), and Ba 0.5 Sr 0.5 FeO 3–y (BSF) were studied for application as fuel oxidation catalysts in solid oxide fuel cells (SOFC) anodes. Electrodes were prepared by impregnation into porous yttria-stabilized zirconia (YSZ), with La 0.3 Sr 0.7 TiO 3–y (LST) added for electronic conductivity. The electrode impedances decreased dramatically upon addition of SF and BSF and much less when only SrO or FeO x were added. Temperature Programmed Desorption (TPD) of O 2 from oxidized BSF showed O 2 desorbing between 200 °C and 700 °C, while no O 2 desorbed from Fe 2 O 3 below 900 °C. The results, together with thermodynamic analysis, suggest that stabilization of Fe +4 in the perovskite lattice plays an important role in enhancing the catalytic activity of SF and BSF by providing access to a Fe 3+ /Fe 4+ redox couple that can accept oxygen anions from the yttria-stabilized zirconia (YSZ) electrolyte. Oxygen is weakly bound to these sites facilitating its reaction with adsorbed H 2 .

Electrochemistry↗
DOE OSTI2020

Coverage-Dependent Adsorption of Hydrogen on Fe(100): Determining Catalytically Relevant Surface Structures via Lattice Gas Models

Hydrogen adatoms are a critical surface species for several reactions catalyzed by Fe surfaces such as Fischer–Tropsch synthesis, ammonia synthesis, and the hydrodeoxygenation of biomass-derived oxygenates. Parameterizing the energetics for H/Fe in terms of both coverage and configuration space can significantly aid in the development of multiscale models as well as provide atomic level insight into the dominant surface structures present under realistic reaction conditions. Here, we construct a lattice gas model for H/Fe(100), where the lateral interactions are determined from first-principles using density functional theory. Using 950 symmetrically unique H/Fe(100) configurations, we generate a cluster expansion with a predictive accuracy in terms of surface energy of 3.8 meV/site over a coverage range from 0 to 3 monolayers. Ten electronic ground state structures are identified from this thorough scan (including the structures at 0 and 3 monolayers), which were subsequently used to generate ab initio phase diagrams under a range of temperatures and pressures. Under reaction conditions typical of Fischer–Tropsch synthesis, ammonia synthesis, and biomass oxygenate hydrodeoxygenation, we find that the 1.0 monolayer structure is dominant. Furthermore, examination of the total H–H lateral interactions for the H/Fe(100) electronic ground state structures shows that H/Fe(100) can be accurately modeled via a mean-field ideal lattice gas model for coverages less than 1.0 monolayers. Altogether, this work enables the incorporation of H–H lateral interactions on Fe(100) into multiscale models, via either mean-field or site-dependent techniques, and provides atomic insight into the catalytically relevant H/Fe(100) structures for a range of heterogeneous reactions.

09 BIOMASS FUELS↗
DOE OSTI2022

An Unbalanced Battle in Excellence: Revealing Effect of Ni/Co Occupancy on Water Splitting and Oxygen Reduction Reactions in Triple–Conducting Oxides for Protonic Ceramic Electrochemical Cells

Porous electrodes that conduct electrons, protons, and oxygen ions with dramatically expanded catalytic active sites can replace conventional electrodes with sluggish kinetics in protonic ceramic electrochemical cells. In this work, a strategy is utilized to promote triple conduction by facilitating proton conduction in praseodymium cobaltite perovskite through engineering non-equivalent B-site Ni/Co occupancy. Surface infrared spectroscopy is used to study the dehydration behavior, which proves the existence of protons in the perovskite lattice. The proton mobility and proton stability are investigated by hydrogen/deuterium (H/D) isotope exchange and temperature-programmed desorption. It is observed that the increased nickel replacement on the B-site has a positive impact on proton defect stability, catalytic activity, and electrochemical performance. This doping strategy is demonstrated to be a promising pathway to increase catalytic activity toward the oxygen reduction and water splitting reactions. The chosen PrNi 0.7 Co 0.3 O 3–δ oxygen electrode demonstrates excellent full-cell performance with high electrolysis current density of –1.48 A cm –2 at 1.3 V and a peak fuel-cell power density of 0.95 W cm –2 at 600 °C and also enables lower-temperature operations down to 350 °C, and superior long-term durability.

08 HYDROGEN↗
DOE OSTI2024

Effect of impurities on hydrogen defect stability and migration barrier in yttrium dihydride crystal

The impurity or alloying atoms in YH 2 can alter the local electronic structure and so the hydrogen defect stability, as well as the H migration barrier energy. Thus, DFT calculations were employed to determine the effect of foreign elements from alkali and alkaline earth metals to transition metals and one critical impurity element, O, on H vacancy stability and retention characteristics in YH2. Results revealed that alloying elements act as hydrogen vacancy sinks by reducing the vacancy formation energy at neighboring sites. The implantation of non-magnetic foreign elements (s1, s2, and d10 valence electrons) in hydrogen energy landscape was calculated to be minor; while the hydrogen vacancy formation energy was reduced from 1.37 eV to 1.00 eV, the migration energy barrier of hydrogen was increased from 0.87 eV to 1.15 eV for non-magnetic foreign elements. The migration energy barrier monotonically decreased with increasing d-shell occupancy, reaching as low as 0.4 eV for Cr, Mo(d4), and Fe (d4). Alloying with late transition metals (d8 and d9) moderately impacted the hydrogen vacancy formation. Finally, it was found to be O addition into the YH 2- lattice did not alter the energy landscape of hydrogen vacancies. Since alloyed YH 2 has not been studied extensively, this study provides an atomistic understanding how alloying elements and impurities trap vacancies and affects hydrogen mobility YH 2 . Meanwhile, the main findings of this study may serve as guidelines for introducing alloying elements in ZrH 2 as well.

08 HYDROGEN↗
DOE OSTI2021

Raman signatures from age-dating PuO 2 since last calcination

The self-irradiation of PuO 2 has been shown to affect the attributes of fifteen vibrational bands in the Raman spectrum. The vibrational bands correspond to the Raman allowed vibrational mode T 2g , overtones, defects, and bands from electronic origin. Defects in the crystal lattice from low-calcination temperature and alpha decay origins are responsible for the changes in the band attributes (band position, full-width half maximum (FWHM), intensity). Crystal lattice defects are also responsible for the growth of the defect bands. The temporal behavior of the vibrational bands can be used to estimate the age of the material since last calcination. Laser annealing was used to reset the material to full crystallinity prior to the aging study. 240 PuO 2 , with an alpha decay rate of 3.67 greater than the decay rate of 239 PuO 2 , was primarily used to assess the alpha decay-induced damage within 3 years. The aging study focused on the time-dependent properties of the T 2g band and the growth of defect bands. The FWHM of the T 2g band and the ratio of the areas of the defect bands/T 2g band were measured through a time period in excess of 3 years. The data from this study were found very close to the data describing the temporal evolution of the lattice constant measured with the X-ray diffraction (XRD) technique. The local physical properties of the material measured with Raman spectroscopy and the lattice parameter constant measured with XRD indicates a strong correlation between the two techniques. Although both techniques provide similar age-dating information, in contrast to the few milligram quantities required for XRD, Raman spectroscopy requires a 10 µm diameter PuO 2 particle to provide an estimate of the material age since last calcination.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Uncovering fast solid-acid proton conductors based on dynamics of polyanion groups and proton bonding strength

Achieving high proton conductivity in inorganic solids is key for advancing many electrochemical technologies, including low-energy nano-electronics and energy-efficient fuel cells and electrolyzers. A quantitative understanding of the physical traits of a material that regulate proton diffusion is necessary for accelerating the discovery of fast proton conductors. In this work, we have mapped the structural, chemical and dynamic properties of solid acids to the elementary steps of the Grotthuss mechanism of proton diffusion. Our approach combines ab initio molecular dynamics simulations, analysis of phonon spectra and atomic structure calculations. We have identified the donor–hydrogen bond lengths and the acidity of polyanion groups as key descriptors of local proton transfer and the vibrational frequencies of the cation framework as the key descriptor of lattice flexibility. The latter facilitates rotations of polyanion groups and long-range proton migration in solid acid proton conductors. The calculated lattice flexibility also correlates with the experimentally reported superprotonic transition temperatures. Using these descriptors, we have screened the Materials Project database and identified potential solid acid proton conductors with monovalent, divalent and trivalent cations, including Ag + , Sr 2+ , Ba 2+ and Er 3+ cations, which go beyond the traditionally considered monovalent alkali cations (Cs + , Rb + , K + , and NH 4 + ) in solid acids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Investigation of chord ratio, stagger, decalage angle, and flap angle for dual wing configurations

Aerodynamical closely coupled dual wing configurations of unequal chords are investigated for medium speed general aviation applications. Vortex panel and momentum boundary layer analysis are utilized for the two-dimensional predictions. A multi-surface vortex lattice method is used for the three-dimensional predictions. In the process of searching for the highest lift to drag ratio upper airfoil to lower airfoil chord ratios, both greater than and less than one, are investigated in terms of stagger, decalage angle, and gap. With the optimum chord ratio, at the optimum stagger and gap, proper spanwise decalage distribution is shown to yield the lowest two dimensional drag results. Various wing taper ratios and wing twists are investigated to increase wing efficiency. Comparisons are made between optimized dual and optimized single wing configurations both with the same fuselage, stabilator surfaces, engines, payload, and fuel. The dual wing configuration is shown to have significantly less drag and hence longer range than the conventional single wing configuration.

Selberg, B. P.↗
DOE OSTI2020

STRUCTURE AND PROPERTIES STUDY ON ENERGY MATERIALS: THERMOELECTRIC MATERIAL TETRAHEDRITE AND LITHIUM ION CONDUCTOR

Development of efficient energy materials is critical in order to ease the energy demand and reduce our dependence of fossil fuel. Thermoelectric materials are promising due to their capability of generating electrical power by recovering waste heat. The performance of thermoelectric materials is quantified by a dimensionless figure of merit zT, which depends on their properties such as electrical conductivity, Seebeck coefficient and thermal conductivity. Tetrahedrites, a copper antimony sulfosalt mineral, typified by Cu 12-x MxSb 4 S 13 , where M is a transition metal element such as Ni, Zn, Fe or Mn, have great potential for thermoelectric application due to their relatively high zT (close to 1 at 700 K), earth-abundance, environmental friendliness, favorable electrical properties, and most importantly intrinsic low lattice thermal conductivity (less than 1 W m -1 K -1 ) in wide temperature. In addition to energy recovery, reliable energy storage devices are also emerging to relieve the energy demand and improve the efficiency of consuming energy resources. Lithium-ion batteries are known to be reliable and successful electrochemical energy storage devices and appliable in various aspects, including laptops, smartphones and electrical vehicles. Lithium phosphorous oxynitride (LiPON) are widely used as thin-film solid-state electrolytes in Li-ion battery, which is the only demonstrated solid-state electrolyte that is quite stable in direct contact with Li metal at potentials from 0-5 V. However, the structure of LiPON, the effects of N doping, and the origin of its good electrochemical stability remains inconclusive. In this thesis, reliable modeling techniques accompanied with experimental tools, are applied to study the thermoelectric material tetrahedrite and the ionic conductor LiPON, in order to study their structural and dynamical properties. Accurate and efficient density-functional theory (DFT) and density-functional tight-binding (DFTB) methods, combined with molecular dynamics (MD) simulations are utilized in order to investigate the structures and properties of these energy materials. The incoherent and coherent atomic dynamics study of tetrahedrite Cu 10.5 NiZn 0.5 Sb 4 S 13 provides the origin of softening upon cooling by investigate the motion of Cu12e at different temperatures. The dynamic structure factors in the longitudinal and transverse direction will also be discussed. The Cu movement of Cu-rich tetrahedrite Cu 14 Sb 4 S 13 is revealed by Cu self-diffusivity, nuclear density map and “nudged elastic band” (NEB). Moreover, we investigate the effect of simulation cell size and basis sets on the DFT-based MD simulation results using tetrahedrite Cu1 0 Zn 2 Sb 4 S 13 thermoelectric as a model material, showing the advantage of larger cell by accessing smaller Q range. In addition, the low-temperature structural properties of Cu 12 Sb 4 S 13 is measured by neutron diffraction, which indicates that no cubic to tetragonal transition occurs at metal-semiconductor transition (MST) temperature. Thermoelectric properties such as Seebeck coefficient, electrical resistivity and electrical thermal conductivity will also be investigated. DFTB method is implemented to study the structure and transport properties of Li 3 PO 4 and LiPON, while the exploration of N doping effect is included. Lastly, the LiPON/Li interphase will be revealed in order to study the origin of electrochemical stability.

Li, Junchao↗
DOE OSTI2025

Mechanochemical α to β phase transition of U 3 O 8

Recognized as the most stable phase of uranium oxide, α-U 3 O 8 is widely used throughout the nuclear fuel cycle for safe storage and transportation. There is, however, a lack of understanding of the thermodynamic relationship between α-U 3 O 8 and its polymorph, β-U 3 O 8 . This research contributes new knowledge regarding the kinetics and mechanism of a previously described mechanochemical phase transition between the α- and β-U 3 O 8 polymorphs to improve the understanding of their thermodynamic relationship. In this work, tumble milling of α-U 3 O 8 using different milling media shows an ingrowth of the β-phase over time, with an observed correlation between media density, percent conversion and lattice strain. Anisotropic peak broadening observed within collected X-ray diffraction powder patterns suggests the preservation of uranium polyhedral layered sheets throughout the milling process. Preservation of the sheets implies a shear-induced slip mechanism occurring through in-plane shifting of uranium polyhedra along lattice planes perpendicular to the polyhedral sheets.

Roach, Jordan M. [Oak Ridge National Laboratory (O↗
DOE OSTI2022

Development and application of a uranium mononitride (UN) potential: Thermomechanical properties and Xe diffusion

We report that atomic-scale modeling of thermophysical and defect properties of uranium mononitride (UN) plays an important role in establishing a better understanding and improved models of UN fuel performance. Having an accurate interatomic potential is crucial for generating reliable data at finite temperatures using molecular dynamic simulations. We report a new interatomic potential for UN, based on a combination of many-body and pairwise interactions, a simple form that we later show could be easily adapted to include Xe-U and Xe-N interactions, i.e., generating a U-N-Xe interatomic potential. The potential was fitted to experimental thermal expansion and single crystal elastic constants, as well as Frenkel, Schottky, anti-Schottky, and antisite pair reaction energies from density functional theory (DFT) calculations. Using the potential, we successfully reproduced experimental lattice parameters, thermal expansion, single crystal elastic constants, and temperature dependent heat capacity. The potential also performs reasonably well in reproducing the energy of the aforementioned stoichiometric defect reactions and defect migration barriers calculated using DFT. However, the potential underestimates the energy difference between the tetrahedral and dumbbell uranium interstitials, and a more complex potential form might be needed to overcome this issue. The potential was also used to predict UN single crystal elastic constants and elastic properties at different temperatures, showing that UN becomes softer and more compressible with increasing temperature. We also compare our potential against literature data from previous empirical potentials, demonstrating similar or better behavior depending on the property of interest. To enable the simulation of Xe in UN a Buckingham potential has been fitted to DFT-derived Xe incorporation energies. The potential was then used to determine the activation energy for Xe diffusion due to various Xe-containing defects, with {XeU : VU} exhibiting the lowest activation energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Engineering the electronic and strained interface for high activity of PdM core @Pt monolayer electrocatalysts for oxygen reduction reaction

Alloyed nanoparticles with core-shell structures provide a favorable model to modulate interfacial interaction and surface structures at the atomic level, which is important for designing electrocatalysts with high activity and durability. Herein, core-shell structured Pd 3 M@Pt/C nanoparticles with binary PdM alloy cores (M = Fe, Ni, and Co) and a monolayer Pt shell were successfully synthesized with diverse interfaces. Among these, Pd 3 Fe@Pt/C exhibited the best oxygen reduction reaction catalytic performance, roughly 5.4 times more than that of the commercial Pt/C catalyst used as reference. The significantly enhanced activity is attributed to the combined effects of strain engineering, interfacial electron transfer, and improved Pt utilization. Density functional theory simulations and extended X-ray absorption fine structure analysis revealed that engineering the alloy core with moderate lattice mismatch and alloy composition (Pd 3 Fe) optimizes the surface oxygen adsorption energy, thereby rendering excellent electrocatalytic activity. Finally, future researches may use this study as a guide on the construction of highly effective core-shell electrocatalysts for various energy conversions and other applications.

25 ENERGY STORAGE↗
NASA NTRS1984

Control of large flexible spacecraft by the independent modal-space control method

The problem of control of a large-order flexible structure in the form of a plate-like lattice by the Independent Modal-Space Control (IMSC) method is presented. The equations of motion are first transformed to the modal space, thus obtaining internal (plant) decoupling of the system. Then, the control laws are designed in the modal space for each mode separately, so that the modal equations of motion are rendered externally (controller) decoupled. This complete decoupling applies both to rigid-body modes and elastic modes. The application of linear optimal control, in conjunction with a quadratic performance index, is first reviewed. A solution for high-order systems is proposed here by the IMSC method, whereby the problem is reduced to a number of modal minimum-fuel problems for the controlled modes.

Meirovitch, L.↗
DOE OSTI2022

In situ inelastic neutron scattering of mixed CH 4 –CO 2 hydrates

An abundant source of CH 4 can be found in natural hydrate deposits. Recent demonstration of CH 4 recovery from hydrates via CO 2 exchange has revealed the potential as a fuel source that also provides a medium for carbon sequestration. It is vital to understand the structural and dynamic impacts of guest variation in CH 4 , CO 2 , and mixed hydrates and link the results to the stability of various deposits in nature, harvesting methane, and sequestering CO 2 . Molecular vibrations are examined in CH 4 , CO 2 , and mixed CH 4 -CO 2 hydrates at 5 and 190 K and Xe hydrates for comparison. Inelastic neutron scattering (INS) is an ideal spectroscopy technique to observe the dynamic modes in the hydrate structure and enclathrated CH 4 , as it is extremely sensitive to 1 H. The presence of CO 2 in hydrates tightens the lattice. It introduces more active librational modes to the host lattice, while hindering the motion of CH 4 in mixed CH 4 -CO 2 hydrate at 5 K. At 190 K, a large broadening of the CH 4 librational modes indicates disorder in the structure leading to dissociation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

In Situ High-Temperature Synchrotron Diffraction Studies of (Fe,Cr,Al) 3 O 4 Spinels

The modeling of a loss-of-coolant-accident scenario involving nuclear fuels with FeCrAl cladding materials in consideration to replace a Zircaloy requires knowledge of the thermodynamics of oxidized structures. At temperatures higher than 1500 degrees C, oxidation of FeCrAl alloys forms (Fe,Cr,Al) 3 O 4 spinels. In situ high-energy X-ray diffraction in a conical nozzle levitator installed at beamline 6-ID-D of the APS was used to study the structural evolution of the oxides as a function of the temperature. Single-phase (spinel) and multiphase (spinel-corundum-FeAlO 3 ) regions are mapped as a function of the temperature for three different compositions of FeCrAl oxidation products. The thermal expansion coefficients and cation distribution in the spinel structure have been refined. The temperature at which complete melting of the fuel cladding is expected has been determined by the liquidus temperatures of the oxidized products to be between 1657 and 1834 degrees C in a 20% O 2 /Ar atmosphere using the cooling trace method. The liquidus temperature increases with increasing Al and Cr content in the spinel phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Integrated Transpiration and Lattice Cooling Systems developed by Additive Manufacturing with Oxide-Dispersion-Strengthened (ODS) Alloys (Final Report)

The primary goal of this research was to develop an innovative approach to provide a significantly improved level of thermal protection for hot-section components, such as turbine airfoils, in modern and future gas turbines. Current and future designs for “air breathing” turbine systems are targeting turbine inlet temperatures of 1700°C or higher, which is well beyond the substrate melting temperature, and a combined cycle energy efficiency of 65%. Meanwhile, targeted cycle efficiency calls for a reduction of the amount of coolant air significantly below the current level. Hence the development of novel internal airfoil designs that provide a satisfactory level of component durability with affordable coolant management is critical to the further advances of today’s turbine technology. This project was a response to this grand challenge with the research efforts primarily focused on the development of integrating transpiration cooling with lattice enhanced internal cooling. The research on these advanced cooling technologies was accompanied with development of anti-oxidation material in the form of oxide dispersion strengthened (ODS) alloy which also possessed enhanced high temperature strength. A novel approach of fabricating the ODS alloy as powder with high compatibility with state-of-the-art additive manufacturing (AM) process was also developed.

03 NATURAL GAS↗
DOE OSTI2021

Local structure analysis of low-temperature neutron pair distribution function coupled with molecular dynamics simulations of CH 4 and CO 2 hydrates from 2 to 210 K

CH 4 hydrates occur naturally and are an abundant potential fuel source with a corresponding risk of potent greenhouse gas release, due to their stability conditions at low temperature and high pressure. Byproduct CO 2 can be exchanged with CH 4 in these natural deposits and can potentially stabilize the hydrates at higher temperatures. CH 4 , CO 2 , and mixed CH 4 -CO 2 hydrates are studied with in situ neutron pair distribution function experiments from 2 to 210 K to investigate the impact of varying the CH 4 -CO 2 guest composition in the gas hydrate structure. These experiments combined with Reverse Monte Carlo analysis allow for the characterization of intermolecular CH 4 and CO 2 interactions with the water molecules which form the hydrate lattice and how they impact the local structure of the lattice itself. Results indicate that when CH 4 and CO 2 co-occupy the hydrate, the host is more strongly distorted than in the pure CH 4 and CO 2 hydrates, but this becomes less defined with increasing temperature. The presence of CO 2 in mixed hydrate increases the stability range and creates a barrier for CH 4 to completely leave the structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2009

Methods Reduce Cost, Enhance Quality of Nanotubes

For all the challenges posed by the microgravity conditions of space, weight is actually one of the more significant problems NASA faces in the development of the next generation of U.S. space vehicles. For the Agency s Constellation Program, engineers at NASA centers are designing and testing new vessels as safe, practical, and cost-effective means of space travel following the eventual retirement of the space shuttle. Program components like the Orion Crew Exploration Vehicle, intended to carry astronauts to the International Space Station and the Moon, must be designed to specific weight requirements to manage fuel consumption and match launch rocket capabilities; Orion s gross liftoff weight target is about 63,789 pounds. Future space vehicles will require even greater attention to lightweight construction to help conserve fuel for long-range missions to Mars and beyond. In order to reduce spacecraft weight without sacrificing structural integrity, NASA is pursuing the development of materials that promise to revolutionize not only spacecraft construction, but also a host of potential applications on Earth. Single-walled carbon nanotubes are one material of particular interest. These tubular, single-layer carbon molecules - 100,000 of them braided together would be no thicker than a human hair - display a range of remarkable characteristics. Possessing greater tensile strength than steel at a fraction of the weight, the nanotubes are efficient heat conductors with metallic or semiconductor electrical properties depending on their diameter and chirality (the pattern of each nanotube s hexagonal lattice structure). All of these properties make the nanotubes an appealing material for spacecraft construction, with the potential for nanotube composites to reduce spacecraft weight by 50 percent or more. The nanotubes may also feature in a number of other space exploration applications, including life support, energy storage, and sensor technologies. NASA s various efforts with carbon nanotubes have made it a global leader in this field. Among the many examples are Johnson Space Center s Carbon Nanotube Project, which focuses on bulk nanotube production, purification, and application, and Goddard Space Flight Center s improved arc discharge method of nanotube production, developed under the direction of Jeannette Benavides (featured in Spinoff 2007 and 2008). While the Agency continues its own research, it partners with private companies to advance this unique technology for use on Earth as well as among the stars.

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