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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
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 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 OSTI2022

CO2 Hydrogenation to Hydrocarbons over Fe/BZY Catalysts

This manuscript reports a CO2 hydrogenation process in a catalytic laboratory-scale packed-bed reactor using an Fe/BZY15 (BaZr0.8Y0.15O3-d) catalyst to form hydrocarbons (e.g., CH4, C2+) at elevated pressure of 30 bar and temperatures in the range 270 = T = 375 degrees C. The effects of temperature, feed composition (i.e., CO2/H2 ratio, and residence time (i.e., Weight Hourly Space Velocity (WHSV) are studied to understand the relationship between CO2 conversion and carbon selectivity. Catalyst characterization elucidates the relationships between the catalyst structure, surface adsorbates, and reaction pathways. Thermodynamic analyses guide the experimental conditions and assist interpreting results. While the feed composition and temperature influence the product distribution, the results suggest that the higher-carbon (C2+) selectivity and yield depend strongly on residence time. The results suggest that the CO2 hydrogenation reaction pathway is similar to Fischer-Tropsch (FT) synthesis. The reaction begins with CO2 activation to form CO, followed by chain-growth reactions similar to the FT process. The CO2 activation depends on the redox activity of the catalyst. However, the carbon chain growth depends primarily on the residence time. as is the case for the FT synthesis, high residence time (on the orders of hours) is required to achieve high C2+ yield. For such high residence times, catalyst-fouling carbon deposition can be problematic. The coke-resistant BZY15 catalyst support contributes to the catalytic activity and enables a coke-free operation for more than 100 h time-on-stream.

bi-functional catalyst↗
DOE OSTI2020

Raman Spectroscopy Analysis of the Structure and Surface Chemistry of Ti3C2Tx MXene

Raman spectroscopy is one of the most useful tools for the analysis of two-dimensional (2D) materials. While MXenes are a very large family of 2D transition metal carbides and nitrides, there have been just a few Raman studies of materials from this family. Here, we report on a systematic study of the most widely used and most important MXene to date: Ti 3 C 2 T x . By synthesizing material using different methods, we show that Raman spectra of Ti 3 C 2 T x are affected not only by the composition and surface groups but also by intercalated species and stacking. Due to a plasmonic peak of Ti 3 C 2 T x around 785 nm, resonant conditions are achieved, enabling us to observe an extra peak at ~120 cm –1 , when excited with a red diode laser. We report differences in Raman spectra collected from single flakes of Ti 3 C 2 T x , colloidal solutions, and multilayer films. Lastly, we show how an undesirable photoluminescent background could serve as evidence of material degradation, which leads to the formation of defective titania and amorphous carbon. Overall, this study shows how Raman spectroscopy can be used for the characterization of important emerging 2D materials: MXenes.

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

Insights into the Surface Electronic Structure and Catalytic Activity of InO x /Au(111) Inverse Catalysts for CO 2 Hydrogenation to Methanol

In this article, the direct conversion of carbon dioxide (CO 2 ) into methanol (CH 3 OH) via low-temperature hydrogenation is crucial for recycling anthropogenic CO 2 emissions and producing fuels or high value chemicals. Nevertheless, it continues to be a great challenge due to the trade-off between selectivity and catalytic activity. For CO 2 hydrogenation, In 2 O 3 catalysts are known for their high CH 3 OH selectivity. Subsequent studies explored depositing metals on In 2 O 3 to enhance CO 2 conversion. Despite extensive research on metal (M) supported In 2 O 3 catalysts, the role of In-M alloys and M/In 2 O 3 interfaces in CO 2 activation and CH 3 OH selectivity remains unclear. In this work, we have examined the behavior of In/Au(111) alloys and InO x /Au(111) inverse systems during CO 2 hydrogenation using synchrotron-based ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) and catalytic tests in a batch reactor. Indium forms alloys with Au(111) after deposition. The In-Au(111) alloys display high reactivity towards CO 2 and can dissociate the molecule at room temperature to generate InO x nanostructures. At very low coverages of In (≤ 0.05 ML), the InO x nanostructures are not stable under CO 2 hydrogenation conditions and the active In-Au(111) alloys produces mainly CO and little methanol. An increase in indium coverage to 0.3 ML led to stable InOx nanostructures under CO 2 hydrogenation conditions. These InO x /Au(111) catalysts displayed a high selectivity (~ 80 %) towards CH 3 OH production and an activity for CO 2 conversion that was at least 10 times larger than that of plain In 2 O 3 or Cu(111) and Cu/ZnO(000$\overline{1)}$ benchmark catalysts. The results of AP-XPS show that InO x /Au(111) produces methanol via methoxy intermediates. Inverse oxide/metal catalysts containing InOx open up a possibility for improving CO 2 → CH 3 OH conversion in processes associated with the control of environmental pollution and the production of high value chemicals.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Gapless surface electronic structure of $1T–$$\mathrm{TiSe_2}$ in the distorted phase

Here, low temperature, high resolution angle resolved photoemission experiments performed on bulk $1T–$$\mathrm{TiSe_2}$ samples display conspicuous band folding as the only prominent signature of the periodic lattice distortion. The presence of a bulk electronic gap supporting a charge density wave phase is not confirmed in light of the new data. These observations cast serious doubts on the common belief of an electronic instability as the likely origin for the observed structural transition in $\mathrm{TiSe_2}$.

36 MATERIALS SCIENCE↗
NASA NTRS1978

Stress analysis for structures with surface cracks

Two basic forms of analysis, one treating stresses around arbitrarily loaded circular cracks, the other treating stresses due to loads arbitrarily distributed on the surface of a half space, are united by a boundary-point least squares method to obtain analyses for stresses from surface cracks in places or bars. Calculations were for enough cases to show how effects from the crack vary with the depth-to-length ratio, the fractional penetration ratio, the obliquity of the load, and to some extent the fractional span ratio. The results include plots showing stress intensity factors, stress component distributions near the crack, and crack opening displacement patterns. Favorable comparisons are shown with two kinds of independent experiments, but the main method for confirming the results is by wide checking of overall satisfaction of boundary conditions, so that external confirmation is not essential. Principles involved in designing analyses which promote dependability of the results are proposed and illustrated.

Bell, J. C.↗
NASA NTRS1989

Design, development and applications of novel techniques for studying surface mechanical properties

Research is reviewed for the adhesion, friction, and micromechanical properties of materials and examples of the results presented. The ceramic and metallic materials studied include silicon carbide, aluminum oxide, and iron-base amorphous alloys. The design and operation of a torsion balance adapted for study of adhesion from the Cavendish balance are discussed first. The pull-off force (adhesion) and shear force (friction) required to break the interfacial junctions between contacting surfaces of the materials were examined at various temperatures in a vacuum. The surface chemistry of the materials was analyzed by X-ray photoelectron spectroscopy. Properties and environmental conditions of the surface regions which affect adhesion and friction-such as surface segregation, composition, crystal structure, surface chemistry, and temperature were also studied.

Miyoshi, Kazuhisa↗