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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Nickel(ii) complexes based on dithiolate–polyamine binary ligand systems: crystal structures, hirshfeld surface analysis, theoretical study, and catalytic activity study on photocatalytic hydrogen generation

To ascertain the influence of binary ligand systems [1,1-dicyanoethylene-2,2-dithiolate (i-mnt -2 ) and polyamine {tetraen = tris(2-aminoethyl)amine, tren = diethylene triamine and opda = o-phenylenediamine}] on the coordination modes of the Ni(II) metal center and resulting supramolecular architectures, a series of nickel(II) thiolate complexes [Ni(tetraen)(i-mnt)](DMSO) (1), [Ni 2 (tren) 2 (i-mnt) 2 ] (2), and [Ni 2 (i-mnt) 2 (opda) 2 ] n (3) have been synthesized in high yield in one step in water and structurally characterized by single crystal X-ray crystallography and spectroscopic techniques. X-ray diffraction studies disclose the diverse i-mnt -2 coordination to the Ni +2 center in the presence of active polyamine ligands, forming a slightly distorted octahedral geometry (NiN 4 S 2 ) in 1, square planar (NiS 4 ) and distorted octahedral geometries (NiN 6 ) in the bimetallic co-crystallized aggregate of cationic [Ni(tren) 2 ] +2 and anionic [Ni(i-mnt) 2 ] -2 in 2, and a one dimensional (1D) polymeric chain along the [100] axis in 3, having consecutive square planar (NiS 4 ) and octahedral (NiN 6 ) coordination kernels. The N–H···O, N–H···S, N–H···N, N–H···S, N–H···N, and N–H···O type hydrogen bonds stabilize the supramolecular assemblies in 1, 2, and 3 respectively imparting interesting graph-set-motifs. The molecular Hirshfeld surface analyses (HS) and 2D fingerprint plots were utilized for decoding all types of non-covalent contacts in the crystal networks. Atomic HS analysis of the Ni +2 centers reveals significant Ni–N metal–ligand interactions compared to Ni–S interactions. We have also studied the unorthodox interactions observed in the solid state structures of 1–3 by QTAIM and NBO analyses. Moreover, all the complexes proved to be highly active water reduction co-catalysts (WRC) in a photo-catalytic hydrogen evolution process involving iridium photosensitizers, wherein 2 and 3 having a square planar arrangement around the nickel center(s) – were found to be the most active ones, achieving 1000 and 1119 turnover numbers (TON), respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Magneto-optical, structural and surface properties of RIB sputtered (Bi,Ga)-substituted DyIG films

Highlights: • The dependences of properties of (Bi,Ga):DyIG films on GGG and CMZGGG substrates on the time of crystallization annealing were studied. • It was found that the films properties depend substantially on the substrate type and the time of crystallization annealing. • A minimal time of annealing to achieve the optimal parameters of the film was determined. - Abstract: The dependences of magneto-optical, structural and morphological properties of reactive ion beam sputtered (RIBS) nanoscale (Bi,Ga)-substituted DyIG [(Bi,Ga:DyIG)] films on (111) GGG and (111) CMZGGG substrates on the time of crystallization annealing were studied using Faraday effect measurements, X-ray diffraction and scanning atomic force microscopy. It was found that the roughness, degree of crystallinity and Faraday rotation angle of the films depend substantially on the substrate type and the time of crystallization annealing. It was determined a minimal time to achieve the optimal ratio between the measured magneto-optical and structural parameters of the film.

36 MATERIALS SCIENCE↗
NASA NTRS1984

The energy dependence and surface morphology of Kapton (trademark) degradation under atomic oxygen bombardment

Data from laboratory simulations and from samples returned from STS-8 are used to derive the energy dependence of the mass loss rate of Kapton under atomic oxygen bombardment and to discuss the development of surface structure and its effect on erosion rates. It is concluded that all the laboratory data from discharge and flow tubes and from accelerated beams, along with the orbital data from STS-3 through STS-8, can be accommodated by a rate of mass loss that varies with impact energy normal to the surface. It is hypothesized that increases of mass loss rate with exposure time may be due to trapping of the incoming atoms by the surface structure which develops.

Ferguson, D. C.↗
DOE OSTI2018

Control of Shell Morphology in p-n Heterostructured Water-Processable Semiconductor Colloids: Toward Extremely Efficient Charge Separation

This article describes p-n heterostructured water-borne semiconductor naonoparticles (NPs) with unique surface structures via control of shell morphology. The shell particles, comprising PC60-PC61BM composite, having n-type semiconductor characteristic, notably influence the charge carrier behavior in the core-shell NPs. A one- or two-phase methodology based on a PC60 surfactant-water phase and PC61BM n-type semiconductor-organic phase provided highly specific control over the shell structure of the NPs, which promoted their superior charge separation ability when combined with poly-3-hexyl-thiophene (P3HT). Moreover, the resulting water-borne NPs exhibit shell morphology-dependent carrier quenching and stability, which was characterized via luminescence studies paired with structural analysis. Corresponding to the results, outstanding performances of photovoltaic cells with over 5 % efficiency were achieved. The results suggest that the surrounding shell environments, such as the shell structure, and its electronic charge density, were crucial in determining the overall activity of the core-shell p-n heterostructured NPs. Thus, this work provides a new protocol in the current fields of water-based organic semiconductor colloids.

charge separation↗
DOE OSTI2020

Stable Surface Terminations of a Perovskite Oxyhydride from First-Principles

Successful synthesis of some perovskite oxyhydrides and their unique catalytic properties have recently attracted researchers’ attention. However, their surface structure remains unclear. Here we identify stable surface terminations of a prototypical perovskite oxyhydride, BaTiO 2.5 H 0.5 , under catalytically relevant temperatures and pressures by using first-principles thermodynamics based on density functional theory. Five low-index facets, including (100), (010), (210), (011), and (211), and their various terminations for a total of 47 different surfaces have been examined for relative stability at different temperatures (700, 500, 300 K) and gas environments (10 –15 ≤ P O2 ≤ 1 atm, 10–15 ≤ PH2 ≤ 100 atm). The most stable ones are found to be (010)-Ba 2 O 2 , (210)-Ti 2 O 2 , and (211)-Ba 2 O 4 H surface terminations. These polar surfaces are stabilized by charge compensation. This work provides important insights into the stable surfaces of perovskite oxyhydrides for future studies of their catalytic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Computational Approach for Improving Three-Dimensional Sub-Surface Earth Structure for Regional Earthquake Hazard Simulations in the San Francisco Bay Area

In our Exascale Computing Project (ECP) we seek to simulate earthquake ground motions at much higher frequency than is currently possible. Previous simulations in the SFBA were limited to 0.5-1 Hz or lower (Aagaard et al. 2008, 2010), while we have recently simulated the response to 5 Hz. In order to improve confidence in simulated ground motions, we must accurately represent the three-dimensional (3D) sub-surface material properties that govern seismic wave propagation over a broad region. We are currently focusing on the San Francisco Bay Area (SFBA) with a Cartesian domain of size 120 x 80 x 35 km, but this area will be expanded to cover a larger domain. Currently, the United States Geologic Survey (USGS) has a 3D model of the SFBA for seismic simulations. However, this model suffers from two serious shortcomings relative to our application: 1) it does not fit most of the available low frequency (< 1 Hz) seismic waveforms from moderate (magnitude M 3.5-5.0) earthquakes; and 2) it is represented with much lower resolution than necessary for the high frequency simulations (> 5 Hz) we seek to perform. The current model will serve as a starting model for full waveform tomography based on 3D sensitivity kernels. This report serves as the deliverable for our ECP FY2017 Quarter 4 milestone to FY 2018 “Computational approach to developing model updates”. We summarize the current state of 3D seismic simulations in the SFBA and demonstrate the performance of the USGS 3D model for a few selected paths. We show the available open-source waveform data sets for model updates, based on moderate earthquakes recorded in the region. We present a plan for improving the 3D model utilizing the available data and further development of our SW4 application. We project how the model could be improved and present options for further improvements focused on the shallow geotechnical layers using dense passive recordings of ambient and human-induced noise.

58 GEOSCIENCES↗
DOE OSTI2015

Enhancement in the structure quality of ZnO nanorods by diluted Co dopants: Analyses via optical second harmonic generation

We report a systematic study about the effect of cobalt concentration in the growth solution over the crystallization, growth, and optical properties of hydrothermally synthesized Zn{sub 1−x}Co{sub x}O [0 ≤ x ≤ 0.40, x is the weight (wt.) % of Co in the growth solution] nanorods. Dilute Co concentration of 1 wt. % in the growth solution enhances the bulk crystal quality of ZnO nanorods, and high wt. % leads to distortion in the ZnO lattice that depresses the crystallization, growth as well as the surface structure quality of ZnO. Although, Co concentration in the growth solution varies from 1 to 40 wt. %, the real doping concentration is limited to 0.28 at. % that is due to the low growth temperature of 80 °C. The enhancement in the crystal quality of ZnO nanorods at dilute Co concentration in the solution is due to the strain relaxation that is significantly higher for ZnO nanorods prepared without, and with high wt. % of Co in the growth solution. Second harmonic generation is used to investigate the net dipole distribution from these coatings, which provides detailed information about bulk and surface structure quality of ZnO nanorods at the same time. High quality ZnO nanorods are fabricated by a low-temperature (80 °C) hydrothermal synthesis method, and no post synthesis treatment is needed for further crystallization. Therefore, this method is advantageous for the growth of high quality ZnO coatings on plastic substrates that may lead toward its application in flexible electronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

TiN diffusion barrier for stable W/SiC(0001) interfaces in inert ambient at high temperature

The effect of high-temperature annealing on tungsten (W) films deposited on silicon carbide (SiC) with and without a titanium nitride (TiN) diffusion barrier was examined as a function of time. Evolutions in phase composition, surface morphology, and roughness from annealing at 1273 K were investigated for up to 24 h. Without a TiN diffusion barrier, solid state reactions between the W film and SiC substrate led to the formation of W 5 Si 3 , W 2 C, and WC species and the rise of an inhomogeneous surface structure that was initially web-like and later discontinuous. Severe roughening on the order of the initial film thickness was observed. Incorporation of a 100 nm TiN diffusion barrier suppressed the formation of W 5 Si 3 and W 2 C and only trace WC could be detected due to species diffusion through TiN grain boundaries. Changes in the surface structure and roughness were minimal. Our results warrant consideration of TiN as an effective diffusion barrier for W on SiC systems where structural stability at high temperatures is highly desired.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Performance of III–V Solar Cells Grown on Reformed Mesoporous Ge Templates

We demonstrate a solar cell on reformed porous Ge with an efficiency of 7.7%. We generate mesopores in (100) Ge by bipolar electrochemical etching and anneal them at high temperature. The pores coalesce deep in the structure rather than at the surface as desired, although resulting in coarse superficial morphology unsuitable for device growth. To combat this issue, we developed a surface treatment involving an HBr dip, annealing at 415 degrees C, and a postannealing ultrasonic De-ionized water dip to improve the surface structure, resulting in a smoother reformed surface on which we grow a GaInAs solar cell. The structure retains embedded pores after growth and the transitions between Ge and III-V layers are distinct. The solar cell fabricated using the improved coalescence has an efficiency of 4.5%. The efficiency improves to 7.7% by isolating the rest of the device from three limiting localized shunt areas. Protruding defects in the porous Ge and III-V layers still limit the performance, but this work establishes a step toward the technical viability of this exfoliation approach, showing decent efficiency if protruding defects can be removed or reduced.

14 SOLAR ENERGY↗
DOE OSTI2022

Impacts of Solvent Washing on the Electrochemical Remediation of Commercial End-of-Life Cathodes

Changes to surface structure and chemistry occurring throughout the functional lifetime of lithium-ion batteries (LIBs) may impact the effectiveness of end-of-life rejuvenation methods. Solvent washing prior to electrochemical relithiation is shown to both increase relithiation efficacy and beneficially alter the interfacial chemistry of heavily degraded industrial cathode material. Four common solvents (acetone, diethyl carbonate, isopropyl alcohol, propylene carbonate) are employed to investigate the role of varying physicochemical solvent properties on the mechanism of capacity recovery. Electrochemical (dQ/dV, EIS), structural (XRD), and chemical (SPME-GC-MS) analysis techniques are employed to comprehensively analyze solvent-cathode interactions. Highly nucleophilic solvents (acetone, DEC) are found to reduce cathode charge-transfer impedance and enable stable impedance growth throughout subsequent cycling. The use of nucleophilic solvents under mechanically aggressive washing conditions may also enable the reintroduction of bulk lattice oxygen, thereby restoring anionic redox capacity. Further, the four solvents are found to selectively remove a subset of surface species from the aged cathode material, including residual electrolyte, additives, and electrolyte-additive reaction products, which are qualitatively analyzed. Surface species removal by each solvent is correlated with the electrochemical performance of the correspondingly washed cathode, highlighting the importance of an optimized washing protocol to effective remediation in the context of direct LIB recycling. For the material under study, the use of a simple acetone washing protocol prior to electrochemical relithiation enables up to 174% capacity recovery relative to unwashed/relithiated black mass.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Strain‐Enhanced Metallic Intermixing in Shape‐Controlled Multilayered Core–Shell Nanostructures: Toward Shaped Intermetallics

Abstract Controlling the surface composition of shaped bimetallic nanoparticles could offer precise tunability of geometric and electronic surface structure for new nanocatalysts. To achieve this goal, a platform for studying the intermixing process in a shaped nanoparticle was designed, using multilayered Pd‐Ni‐Pt core–shell nanocubes as precursors. Under mild conditions, the intermixing between Ni and Pt could be tuned by changing layer thickness and number, triggering intermixing while preserving nanoparticle shape. Intermixing of the two metals is monitored using transmission electron microscopy. The surface structure evolution is characterized using electrochemical methanol oxidation. DFT calculations suggest that the low‐temperature mixing is enhanced by shorter diffusion lengths and strain introduced by the layered structure. The platform and insights presented are an advance toward the realization of shape‐controlled multimetallic nanoparticles tailored to each potential application.

Williams, Benjamin P.↗
DOE OSTI2020

Strain-Enhanced Metallic Intermixing in Shape-Controlled Multilayered Core–Shell Nanostructures: Toward Shaped Intermetallics

Controlling the surface composition of shaped bimetallic nanoparticles could offer precise tunability of geometric and electronic surface structure for new nanocatalysts. To achieve this goal, a platform for studying the intermixing process in a shaped nanoparticle was designed, using multilayered Pd-Ni-Pt core–shell nanocubes as precursors. Under mild conditions, the intermixing between Ni and Pt could be tuned by changing layer thickness and number, triggering intermixing while preserving nanoparticle shape. Intermixing of the two metals is monitored using transmission electron microscopy. The surface structure evolution is characterized using electrochemical methanol oxidation. DFT calculations suggest that the low-temperature mixing is enhanced by shorter diffusion lengths and strain introduced by the layered structure. The platform and insights presented are an advance toward the realization of shape-controlled multimetallic nanoparticles tailored to each potential application.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Effects of laser fluence on silicon modification by four-beam laser interference

This paper discusses the effects of laser fluence on silicon modification by four-beam laser interference. In this work, four-beam laser interference was used to pattern single crystal silicon wafers for the fabrication of surface structures, and the number of laser pulses was applied to the process in air. By controlling the parameters of laser irradiation, different shapes of silicon structures were fabricated. The results were obtained with the single laser fluence of 354 mJ/cm{sup 2}, 495 mJ/cm{sup 2}, and 637 mJ/cm{sup 2}, the pulse repetition rate of 10 Hz, the laser exposure pulses of 30, 100, and 300, the laser wavelength of 1064 nm, and the pulse duration of 7–9 ns. The effects of the heat transfer and the radiation of laser interference plasma on silicon wafer surfaces were investigated. The equations of heat flow and radiation effects of laser plasma of interfering patterns in a four-beam laser interference distribution were proposed to describe their impacts on silicon wafer surfaces. The experimental results have shown that the laser fluence has to be properly selected for the fabrication of well-defined surface structures in a four-beam laser interference process. Laser interference patterns can directly fabricate different shape structures for their corresponding applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Template Assisted Lithium Superoxide Growth for Lithium-Oxygen Batteries

Developing batteries with energy densities comparable to internal combustion technology is essential for a worldwide transition to electrified transportation. Li-O2 batteries are seen as the ‘holy grail’ of battery technologies since they have the highest theoretical energy density of all battery technologies. Current lithium-oxygen (Li-O2) batteries suffer from large charge overpotentials related to electronic resistivity of the insulating lithium peroxide (Li2O2) discharge product. One potential solution is the formation and stabilization of a lithium superoxide (LiO2) discharge intermediate that exhibits good electronic conductivity. However, LiO2 is reported to be unstable at ambient temperature despite its favorable formation energy at -1.0 eV/atom. In this paper, based on our recent work on the development of cathode materials for aprotic lithium oxygen batteries including two intermetallic compounds, LiIr3 and LiIr, that are found to form good template interfaces with LiO2, a simple goodness of fit R factor to gauge how well a template surface structure can support LiO2 growth is developed. The R factor is a quantitative measurement to calculate the geometric difference in the unit cells of specific Miller Index 2D planes of the template surface and LiO2. Using this as a guide, the R factors for LiIr3, LiIr, and La2NiO4+, are found to be good. This guide is attested by simple extension to other noble metal intermetallics with electrochemical cycling data including LiRh3, LiRh, and Li2Pd. Finally, the template concept is extended to main group elements and the R factors for LiO2 (111) and Li2Ca suggest that Li2Ca is a possible candidate for the template assisted LiO2 growth strategy.

Intermetallics↗
NASA NTRS2022

The extended atmosphere and circumstellar environment of the cool evolved star VX Sagittarii as seen by MATISSE

Context. VX Sgr is a cool, evolved, and luminous red star whose stellar parameters are difficult to determine, which affects its classification. Aims. We aim to spatially resolve the photospheric extent as well as the circumstellar environment. Methods. We used interferometric observations obtained with the MATISSE instrument in the L (3–4 μm), M (4.5–5 μm), and N (8–13 μm) bands. We reconstructed monochromatic images using the MIRA software. We used 3D radiation-hydrodynamics simulations carried out with CO5BOLD and a uniform disc model to estimate the apparent diameter and interpret the stellar surface structures. Moreover, we employed the radiative transfer codes OPTIM3D and RADMC3D to compute the spectral energy distribution for the L, M, and N bands, respectively. Results. MATISSE observations unveil, for the first time, the morphology of VX Sgr across the L, M, and N bands. The reconstructed images show a complex morphology with brighter areas whose characteristics depend on the wavelength probed. We measured the angular diameter as a function of the wavelength and showed that the photospheric extent in the L and M bands depends on the opacity through the atmosphere. In addition to this, we also concluded that the observed photospheric inhomogeneities can be interpreted as convection-related surface structures. The comparison in the N band yielded a qualitative agreement between the N-band spectrum and simple dust radiative transfer simulations. However, it is not possible to firmly conclude on the interpretation of the current data because of the difficulty in constraing the model parameters using the limited accuracy of our absolute flux calibration. Conclusions. MATISSE observations and the derived reconstructed images unveil the appearance of VX Sgr’s stellar surface and circumstellar environment across a very large spectral domain for the first time.

stars: atmospheres↗
DOE OSTI2025

Unveiling the Mechanism of Mn Dissolution Through a Dynamic Cathode‐Electrolyte Interphase on LiMn2O4

Abstract Understanding the formation and evolution of the cathode‐electrolyte interphase (CEI), which forms at the interface between the cathode and electrolyte, is crucial for revealing degradation mechanisms in cathode materials, especially for developing strategies to stabilize the interphase in the strongly oxidizing conditions that evolve at high operating voltages in next‐generation Li‐ion batteries. However, The present understanding of the CEI is challenged by its complex and dynamic nature. In this work, near‐edge X‐ray absorption fine structure spectroscopy, electrochemical characterization, and reactive molecular dynamics simulations are combined to reveal a mechanism for CEI formation and evolution above model LiMn 2 O 4 (LMO) thin‐film electrodes in contact with conventional carbonate‐based electrolytes. It is found that Mn dissolution from LMO can be understood in terms of repetitive Mn 3 O 4 formation and dissolution behavior during cycling, which is closely connected to electrolyte decomposition and a key aspect of the CEI formation and growth. The behavior of the CEI in this model system offers detailed insight into the dynamic chemistry of the interphase, underscoring the important role of electrolyte composition and cathode surface structure in interphase degradation.

Ou, Wenhan↗
DOE OSTI2015

Multiferroic properties of Pb{sub 0.90}Sr{sub 0.10}TiO{sub 3}-CoFe{sub 2}O{sub 4} nanostructured bilayered thin film

Pb{sub 0.90}Sr{sub 0.10}TiO{sub 3}-CoFe{sub 2}O{sub 4}(PST10-CFO) nanostructured bilayered thin film were grown on Si (100) substrate by using metallo-organic decomposition chemical route and spin coating technique. Results show that PST (pervoskite structure) and CFO (spinel) phase coexist in the bilayered thin films, annealed at 650°C for 2hr and no obvious impurity phase can be detected. The structural, surface morphology and micro structural properties were confirmed by X-Ray diffraction (XRD), atomic force microscope (AFM) respectively. Excellent ferroelectric behavior at different voltage was observed, with two platinum electrodes only at surface of the bilayer thin film. A room temperature ferromagnetic behavior was observed in the bilayered Pb{sub 0.90}Sr{sub 0.10}TiO{sub 3}-CoFe{sub 2}O{sub 4} nanostructured thin film. The saturation magnetization and variation in coercivity value of the bilayer thin film is lower than that of the pure CFO film in the presence of non ferromagnetic PST layer which is the attributed that the significant coupling between the two phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗