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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Plasmonic Energetic Electrons Drive CO 2 Reduction on Defective Cu 2 O

Plasmonic photoreduction of CO 2 is valuable for decarbonization and producing value-added chemicals. However, insights into the mechanisms of this reaction remain elusive, particularly regarding the roles of structural defects and their interplay with the nonequilibrium charge carriers. Here, we report density functional theory calculations on Cu 2 O, a prototype photocatalyst, through which we investigate CO 2 reduction over three defected facets to reveal the interfacial charge transfer and bond dynamics under plasmonic excitation. We find that the activation barrier of C–O bond cleavage decreases from 3.2 to about 1 eV, assisted by oxygen vacancies, and that the remaining barrier can be further reduced or eliminated at the plasmon-excited states when Cu 2 O is integrated with plasmonic metals. The regeneration of oxygen vacancies (by H 2 to form water) on Cu 2 O to complete the catalysis cycle is feasible and not affected by the energetic electrons. Furthermore, our calculations thus show the important synergistic effect of energetic electrons and point defects to promote CO 2 reduction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2014

Material Challenges and Opportunities for Commercial Electric Aircraft

Significant reduction in carbon dioxide emission for future air transportation system will require adoption of electric propulsion system and more electric architectures. Various options for aircraft electric propulsion include hybrid electric, turboelectric, and full electric system. Realization of electric propulsion system for commercial aircraft applications will require significant increases in power density of electric motors and energy density of energy storage system, such as the batteries and fuel cells. In addition, transmission of MW of power in the aircraft will require high voltage power transmission system to reduce the weight of the power transmission system. Finally, there will be significant thermal management challenges. Significant advances in material technologies will be required to meet these challenges. Technologies of interest include materials with higher electrical conductivity than Cu, high thermal conductivity materials, and lightweight electrically insulating materials with high breakdown voltage, high temperature magnets, advanced battery and fuel cell materials, and multifunctional materials. The presentation will include various challenges for commercial electric aircraft and provide an overview of material improvements that will be required to meet these challenges.

materials↗
DOE OSTI2022

Role of electronic energy loss on defect production and interface stability: Comparison between ceramic materials and high-entropy alloys

High-entropy alloys (HEAs) and some complex alloys exhibit desirable properties and significant structural stability in harsh environments, including possible applications in advanced reactors. Energetic ion irradiation is often used as a surrogate for neutron irradiation; however, the impact of ion electronic energy deposition and dissipation is often neglected. Moreover, differences in recoil energy spectrum and density of cascade events on damage evolution must also be considered. In many chemically complex alloys, the mean free path of electrons is reduced significantly, thus their decreased thermal conductivity and slow dissipation of localized radiation energy can have noticeable effects on displacement cascade evolution that is greatly different from metals with high thermal conductivity. In this work, nanocrystalline HEAs of Ni 20 Fe 20 Co 20 Cr 20 Cu 20 and nonequiatomic (NiFeCoCr) 97 Cu 3 , both having much lower room-temperature thermal conductivity than pure Ni or Fe, are chosen as model HEAs to reveal the role that electronic energy loss during ion irradiation has in complex alloys. The response of nanocrystalline HEAs is investigated under irradiation at room temperature using MeV Ni and Au ions that have different ratios of electronic energy to damage energy, which is the energy dissipated in displacing atoms. Different from previously reported amorphization of nanocrystalline SiC, experimental results on these HEAs show that, similar to the process in nanocrystalline oxide materials, both inelastic thermal spikes via electron–phonon coupling and elastic thermal spikes via collisions among atomic nuclei contribute to the overall grain growth. The growth follows a power law dependence with the total deposited ion energy, and the derived value of the power-exponent suggests that the irradiation-induced instability at and near grain boundaries leads to local rapid atomic rearrangements and consequently grain growth. The high power-exponent value can be attributed to the sluggish diffusion and delayed defect evolution arising from the chemical complexity intrinsic to HEAs. Here, this work calls attention to quantified fundamental understanding of radiation damage processes beyond that of simplified displacement events, especially in simulating neutron environments.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High-entropy electrolytes for practical lithium metal batteries

Electrolyte engineering is crucial for improving battery performance, particularly for lithium metal batteries. Recent advances in electrolytes have greatly improved cyclability by enhancing electrochemical stability at the electrode interfaces, but concurrently achieving high ionic conductivity has remained challenging. Here we report an electrolyte design strategy for enhanced lithium metal batteries by increasing the molecular diversity in electrolytes, which essentially leads to high entropy electrolytes (HEEs). We find that in weakly solvating electrolytes, the entropy effect reduces ion clustering while preserving the characteristic anion-rich solvation structures, which is characterized by synchrotron-based X-ray scattering and molecular dynamics simulations. Electrolytes with smaller- sized clusters exhibit a 2-fold improvement in ionic conductivity compared to conventional weakly- solvating electrolytes, enabling stable cycling at high current densities up to 2C (6.2 mA cm -2 ) in anode- free LiNi 0.6 Mn 0.2 Co 0.2 (NMC622)||Cu pouch cells. In conclusion, the efficacy of the design strategy is verified by performance improvements in three disparate weakly solvating electrolyte systems.

25 ENERGY STORAGE↗
DOE OSTI2021

Direct Measurements of DT Fuel Preheat from Hot Electrons in Direct-Drive Inertial Confinement Fusion

Hot electrons generated by laser-plasma instabilities degrade the performance of laser-fusion implosions by preheating the DT fuel and reducing core compression. The hot-electron energy deposition in the DT fuel has been directly measured for the first time by comparing the hard x-ray signals between DT-layered and mass-equivalent ablator-only implosions. The electron energy deposition profile in the fuel is inferred through dedicated experiments using Cu-doped payloads of varying thickness. The measured preheat energy accurately explains the areal-density degradation observed in many OMEGA implosions. Furthermore, this technique can be used to assess the viability of the direct-drive approach to laser fusion with respect to the scaling of hot-electron preheat with laser energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Direct Measurements of DT Fuel Preheat from Hot Electrons in Direct-Drive Inertial Confinement Fusion

Hot electrons generated by laser-plasma instabilities degrade the performance of laser-fusion implosions by preheating the DT fuel and reducing core compression. The hot-electron energy deposition in the DT fuel has been directly measured for the first time by comparing the hard x-ray signals between DT-layered and mass-equivalent ablator-only implosions. The electron energy deposition profile in the fuel is inferred through dedicated experiments using Cu-doped payloads of varying thickness. The measured preheat energy accurately explains the areal-density degradation observed in many OMEGA implosions. This technique can be used to assess the viability of the direct-drive approach to laser fusion with respect to the scaling of hot-electron preheat with laser energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Conduction band convergence and local structure distortion for superior thermoelectric performance of GaSb-doped n-type PbSe thermoelectrics

Achieving high-stability thermoelectric materials with excellent average power factor and figure of merit is crucial for maximizing the output power density and conversion efficiency of thermoelectric devices. In this study, GaSb is added to PbSe as an n-type dopant to form stable solid solutions. Doping with GaSb flattens the conduction band and reduces the energy difference between the Σ and L conduction bands, thereby significantly improving the Seebeck coefficient. Herein, the Ga and Sb atoms co-occupy the vacant Pb sites, unlike in the case of traditional single-element doping, as is verified by density functional theory calculations. The resultant structural distortion is confirmed via transmission electron microscopy. This local structure distortion caused by GaSb doping reduces the lattice thermal conductivity. Consequently, the Pb 0.99875 (GaSb) 0.00125 Se sample exhibits a record-high average power factor of ~22.37 μW cm −1 K −2 and a high average figure of merit of ~0.94 in the temperature range of 300‒873 K. Furthermore, the introduction of interstitial Cu and discordant Zn atoms further reduces the lattice thermal conductivity. The Pb 0.99875 (GaSb) 0.00125 Zn 0.01 Se 1.01 -0.3%Cu sample exhibits a low lattice thermal conductivity of ~0.4 W m −1 K −1 at 873 K and a record-high average figure of merit of ~1.01 in the temperature range of 300‒873 K.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Kinetic Analysis of Proton-Coupled Electron Transfer at an Electrode-Immobilized Complex

An alkyne-terminated cobalt complex, [Co(Cp)(dppe ≡H )(Cl)] + (Cp = cyclopentadienyl; dppe ≡H = 1,2-bis-(di-(4-ethynyl-phenyl)phosphino)ethane), (Co ≡H ) was immobilized onto a glassy carbon electrode using two attachment strategies: Cu(I) catalyzed azide–alkyne click chemistry and reductive electropolymerization. The modified electrodes prepared through reductive electropolymerization exhibit current densities and peak resolutions for the electrochemical reduction of the cobalt species, which are amenable to electroanalytical quantification of coupled chemical reactions. Through peak shift analysis of cyclic voltammograms recorded in the presence of 4-chloroanilinium tetrafluoroborate, we quantified the proton transfer rate constant for the stepwise proton-coupled electron transfer reaction that reduces the electrode-immobilized [Co(Cp)(dppe ≡H )(Cl)] + to [H–Co(Cp)(dppe ≡H )] + (k PT app = (9.3 ± 1.8) × 10 5 M –1 s –1 ). In conclusion, the extraction of kinetic parameters for an elementary proton-coupled electron transfer reaction of an electrode-immobilized complex represents the first experimental measurement of its type and lays crucial groundwork for kinetic analyses of hybrid catalyst–electrode architectures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Hyperconjugation-controlled molecular conformation weakens lithium-ion solvation and stabilizes lithium metal anodes

Tuning the solvation structure of lithium ions via electrolyte engineering has proven effective for lithium metal (Li) anodes. Further advancement that bypasses the trial-and-error practice relies on the establishment of molecular design principles. Expanding the scope of our previous work on solvent fluorination, we report here an alternative design principle for non-fluorinated solvents, which potentially have reduced cost, environmental impact, and toxicity. By studying non-fluorinated ethers systematically, we found that the short-chain acetals favor the [gauche, gauche] molecular conformation due to hyperconjugation, which leads to weakened monodentate coordination with Li + . The dimethoxymethane electrolyte showed fast activation to >99% coulombic efficiency (CE) and high ionic conductivity of 8.03 mS cm -1 . The electrolyte performance was demonstrated in anode-free Cu$∥$LFP pouch cells at current densities up to 4 mA cm -2 (70 to 100 cycles) and thin-Li$∥$high-loading-LFP coin cells (200–300 cycles). Overall, we demonstrated and rationalized the improvement in Li metal cyclability by the acetal structure compared to ethylene glycol ethers. We expect further improvement in performance by tuning the acetal structure.

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

Enhanced positive and negative exchange bias in FeF 2 /Ni with dusted interfaces

An enhanced exchange bias was found in FeF 2 /Ni interfaces by inserting dusting of Pd and Cu atoms. We have used an ultrathin wedge to investigate systematically the effect of a discontinuous nonmagnetic spacer between the antiferromagnetic and ferromagnetic layers. Negative and positive exchange biases are symmetric and maximized for less than two angstroms of the nonmagnetic layer. Moreover, the dusting reduces the field cooling threshold to switch between the negative and the positive exchange bias. This finding demonstrates that nonmagnetic dusted layers can improve the interfacial exchange energy density in antiferromagnetic/ferromagnetic heterostructures and modify the bulk antiferromagnetic domain structure. Other dusting materials such as Ag, Ti, V, and SiO 2 showed no enhancement in FeF 2 /Ni bilayers, which indicates the atomic sensitivity of this effect.

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

Microstructure-refinement–driven enhanced tensile properties of high-pressure die-cast A380 alloy through friction stir processing

This work employs friction stir processing (FSP), a well-known severe plastic deformation technique, to selectively modify the microstructure of thin-walled, high-pressure die-cast (HPDC) aluminum alloy A380, a major HPDC alloy fabricated in the die casting sector. FSP effectively breaks down Al dendrites and acicular Si particles, creating a homogenized distribution of equiaxed Si particles in the aluminum matrix. After FSP, the refined Si particles (~1.5 µm) are smaller than the eutectic Si particles (3–8 µm) in HPDC condition. In addition, interparticle distance has decreased almost 50% compared to dendritic arm spacing, and FSP has reduced the aspect ratio of Si particles to ~2. Furthermore, FSP eliminates porosity, and breaks down needle-like second-phase Fe-Mn and Cu-rich particles, yielding a refined, homogeneous distribution. The FSP-induced microstructural refinement and porosity reduction improve bulk yield strength and ductility by 23% and 66%. Tensile properties are enhanced beyond those of the die skin of the HPDC plate, and the alloy possesses lower defect density and a highly refined microstructure. This study establishes the viability of FSP as a tool for microstructure modification and mechanical property improvement for HPDC Al alloys for the light-weighting goal of the automotive industries.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Au-activated N motifs in non-coherent cupric porphyrin metal organic frameworks for promoting and stabilizing ethylene production

Direct implementation of metal-organic frameworks as the catalyst for CO 2 electroreduction has been challenging due to issues such as poor conductivity, stability, and limited > 2e - products. In this study, Au nanoneedles are impregnated into a cupric porphyrin-based metal-organic framework by exploiting ligand carboxylates as the Au 3+ -reducing agent, simultaneously cleaving the ligand-node linkage. Surprisingly, despite the lack of a coherent structure, the Au-inserted framework affords a superb ethylene selectivity up to 52.5% in Faradaic efficiency, ranking among the best for metal-organic frameworks reported in the literature. Through operando X-ray, infrared spectroscopies and density functional theory calculations, the enhanced ethylene selectivity is attributed to Au-activated nitrogen motifs in coordination with the Cu centers for C-C coupling at the metalloporphyrin sites. Furthermore, the Au-inserted catalyst demonstrates both improved structural and catalytic stability, ascribed to the altered charge conduction path that bypasses the incoherent framework. This study underlines the modulation of reticular metalloporphyrin structure by metal impregnation for steering the CO 2 reduction reaction pathway.

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

Machine Learning Vacancy Formation Energy in Nickel-Based Superalloys

Thermal vacancies play a critical role in high-temperature Ni-based superalloys and influence various properties such as creep resistance, oxidation, etc. This study systematically investigates the impact of commonly used transition metals (Cr, Co, Fe), refractory metals (Nb, Ta, Mo, W) and other elements (Al, Cu, Ti, Mn) on the thermodynamic stability of 36 binary, 20 ternary, 11 quaternary, 9 quinary, and 3 senary FCC Ni-based alloys covering various elemental combinations. Density functional theory-based studies on Ni-X binary alloys show that higher concentrations of Cr, Nb, Ta, Al, and Ti introduce significant lattice distortions and broaden the distribution of vacancy formation energies (standard deviation up to 0.15 eV). These elements partially donate electrons, reducing their self-consistent chemical potentials relative to single-element reference values and lowering vacancy formation energies, while Co, Fe, Mo, and W show lower charge localization. These trends extend from 3-6 element alloys, where Cr, Nb, and Ta-rich compositions have low-energy states (~0.5 eV) that increase vacancy concentrations. Finally, graph neural network models are developed to screen over 5000 virtual alloys. Eleven leading compositions are identified with mean vacancy formation energy higher than 1.75 eV and vacancy concentration ~2 orders of magnitude lower than pure Ni at 1000 K. These results provide valuable guidelines to achieve controlled defect engineering in structural alloys.

DFT↗
NASA NTRS1983

Electron density and energetic particle precipitation observed during the eclipse of 26 February 1979

Electron density profiles and energetic particle fluxes are obtained based on data collected by two rockets launched from Red Lake, Ontario, respectively, at the beginning and end of totality during the solar eclipse of February 26, 1979. Data obtained by a rocket launched on February 24, 1979 showed that the electron density was normal (at 10,000 cu cm) above 110 km, to rocket apogee (130.5 km). Below 110 km, the electron density was found to be enhanced compared with data from Wallops Island at the same solar zenith angle (63 deg). It is proposed that this enhancement was due to the large flux of field-aligned energetic particles observed on the same rocket. The electron density above 110 km to rocket apogee (132.6 and 132. 3 km) was found to be reduced during totality by a factor of about three. However, below 110 km, the electron density was found to be much greater than observed during previous eclipses, probably due to the additional ionization resulting from energetic particles. The particle flux measured on February 26 was found to be an order of magnitude less than on February 24 but showed greater variability, particularly at the higher energies (100 keV).

Smith, L. G.↗
DOE OSTI2021

F and N Rich Solid Electrolyte for Stable All-Solid-State Battery

We report the instability of sulfide solid electrolytes to Li anode and high-voltage LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) cathodes limits the cyclic performance of all-solid-state lithium battery (ASSLB). Herein, the stability of Li 6 PS 5 Cl against Li anode is enhanced by mixing a small amount (0.32 wt%) of CuF 2 -LiNO 3 (CL) into Li 6 PS 5 Cl electrolyte layer to in-situ form a mixed-conductive-lithiophobic and self-healing LiF-Li 3 N-Cu solid electrolyte interphase (SEI) at Li 6 PS 5 Cl-CL/Li interface. The critical current density (CCD) of Li 6 PS 5 Cl-CuF 2 -LiNO 3 increases to 1.4 mA cm –2 /1.4 mAh cm –2 at room temperature, which is much higher than that of pristine Li 6 PS 5 Cl (0.4 mA cm –2 /0.4 mAh cm –2 ) even though mixing 0.32 wt% CL into Li 6 PS 5 Cl slightly reduces the ionic conductivity from 2.9 × 10 –3 to 1.5 × 10 –3 S cm –1 . The compatibility of Li 6 PS 5 Cl-CL electrolyte to single-crystalline NMC811 (S-NMC811) is further enhanced by adding a small amount (0.02 wt%) of AlF 3 into Li 6 PS 5 Cl-CL forming Li 6 PS 5 Cl-CuF 2- LiNO 3 -AlF 3 (Li 6 >PS 5 Cl-CLA) as a cathode electrolyte and by doing Cl – on S-NMC811 (Cl@S-NMC811) surface. The Cl@S-NMC811-Li 6 PS 5 Cl-CLA|Li 6 PS 5 Cl-CL|Li cells with areal capacity of 2.55 mAh cm -2 achieve a capacity retention of 69.4% after 100 cycles at 1C (1C = 200 mAh g -1 ). Adding a small amount of SEI and cathode/electrolyte interphase (CEI) former into the sulfide electrolytes with minimal reduction (48.3%) of ionic conductivity is an effective method to enhance the performance of ASSLB.

36 MATERIALS SCIENCE↗
NASA NTRS2002

Application of Accelerometer Data to Mars Odyssey Aerobraking and Atmospheric Modeling

Aerobraking was an enabling technology for the Mars Odyssey mission even though it involved risk due primarily to the variability of the Mars upper atmosphere. Consequently, numerous analyses based on various data types were performed during operations to reduce these risk and among these data were measurements from spacecraft accelerometers. This paper reports on the use of accelerometer data for determining atmospheric density during Odyssey aerobraking operations. Acceleration was measured along three orthogonal axes, although only data from the component along the axis nominally into the flow was used during operations. For a one second count time, the RMS noise level varied from 0.07 to 0.5 mm/s2 permitting density recovery to between 0.15 and 1.1 kg per cu km or about 2% of the mean density at periapsis during aerobraking. Accelerometer data were analyzed in near real time to provide estimates of density at periapsis, maximum density, density scale height, latitudinal gradient, longitudinal wave variations and location of the polar vortex. Summaries are given of the aerobraking phase of the mission, the accelerometer data analysis methods and operational procedures, some applications to determining thermospheric properties, and some remaining issues on interpretation of the data. Pre-flight estimates of natural variability based on Mars Global Surveyor accelerometer measurements proved reliable in the mid-latitudes, but overestimated the variability inside the polar vortex.

Tolson, R. H.↗
DOE OSTI2024

Effect of the Chemical States of Copper on Methanol Decomposition and Oxidation

Here, the decomposition and oxidation reactions of CH 3 OH over metallic Cu(100) and Cu 2 O-covered Cu(100) surfaces are studied using a combination of in-situ ambient-pressure X-ray photoelectron spectroscopy, Auger electron spectroscopy, and density functional theory calculations. We identify the sequential chemical transformation pathways from bond cleavage to the formation of intermediates and final products under operational conditions. Accumulative surface adsorption of CH 3 O species on metallic Cu(100) impedes the decomposition of CH 3 OH. Co-dosing on metallic Cu(100) with low pressures of 1·10 -4 Torr CH 3 OH + 1·10 -4 Torr O 2 results in partial oxidation of CH 3 OH, where the chemisorbed O ads reduces surface sites available for CH 3 O adsorption, decreasing the surface activity for CH 3 OH decomposition. In contrast, the Cu 2 O overlayer formed under the elevated pressures of 0.33 Torr CH 3 OH + 0.66 Torr O 2 promotes the total oxidation of CH 3 OH into the final products of CO 2 and H 2 O, arising from the active reaction 2 between lattice O within Cu 2 O and intermediates of CH 3 O, CH 2 O, HCOO, and CO. Despite the more favorable O-H bond scission, C-O bond scission also occurs to result in surface accumulation of CH x on metallic Cu(100), blocking active sites for decomposition reactions of CH 3 OH and CH 3 O. By comparison, the CH x species on the Cu 2 O-covered Cu(100) undergo oxidation into CO 2 and H 2 O with lattice O in the Cu 2 O overlayer, thereby freeing active sites for the total oxidation of CH 3 OH. These results highlight the distinct roles of metallic Cu and Cu 2 O in the pathways of CH 3 OH decomposition and oxidation reactions, offering practical insights for the design of Cu-based catalysts with tailored reactivity and selectivity.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dislocation-Activated Low Platinum-Loaded PtCu Nanoparticles Welded onto the Substrate for Practical Acidic Hydrogen Generation

Although transition metal (M) alloying with platinum (Pt) is a promising approach to reduce the Pt dosage required in the hydrogen evolution reaction (HER), the catalytic activity and durability of PtM alloy are often unsatisfactory for acidic HER, especially at high currents, due to a reduced number of highly active sites (Pt) at the atomic level and challenges in stabilizing them to prevent detachment and aggregation. Herein, we report a robust functional structure integrated electrode (D-PtCu/CF) with abundant edge dislocations and very low platinum content (0.1 mg cm -2 ) to achieve high activity and stability in acidic HER within a proton exchange membrane water electrolysis cell (PEMWE). D-PtCu/CF exhibits high Pt mass activity (10.28 A mg Pt -1 ) and excellent operational stability (negligible decay after 200 h). X-ray absorption spectroscopy and in situ electrochemical experiments reveal that the lattice distortion caused by edge dislocations in PtCu mainly affects Pt atoms by compressing strain, reducing their ability to adsorb H. At the same time, Cu atoms are subjected to tensile strain, enhancing the bonding between Cu and H. Therefore, edge dislocations not only improve the intrinsic catalytic activity of Pt atoms but also increase the number of active sites (Cu) available for hydrogen adsorption, which synergistically accelerates the kinetics of the HER reaction. Finally, the PEMWE employing the D-PtCu/CF catalytic electrode can operate stably for 100 h at an industrial-level current density of 500 mA cm -2 with 1.63 V.

30 DIRECT ENERGY CONVERSION↗