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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Multi-Electron Transfer at H-Terminated p-Si Electrolyte Interfaces: Large Photovoltages under Inversion Conditions

Here, photovoltages for hydrogen terminated p-Si(111) in an acetonitrile electrolyte were quantified with methyl viologen [1,1'-(CH 3 ) 2 -4,4'-bipyridinium](PF 6 ) 2 , abbreviated MV 2+ , and [Ru(bpy) 3 ](PF 6 ) 2 , where bpy is 2,2'-bipyridine, that respectively undergo two and three one-electron transfer reductions. The reduction potentials, E°, of the two MV 2+ reductions occurred at energies within the forbidden bandgap, while the three [Ru(bpy) 3 ] 2+ reductions occurred within the continuum of conduction band states. Bandgap illumination resulted in reduction that were more positive than that measured with a degenerately doped n + -Si demonstrative of a photovoltage, Vph, that increased in the order: MV 2+/+ (260 mV) < MV +/0 (400 mV) < Ru 2+/+ (530 mV) ~ Ru +/0 (540 mV) ~ Ru 0/– (550 mV). Pulsed 532 nm excitation generated electron-hole pairs whose dynamics were nearly constant under depletion conditions and increased markedly as the potential was raised or lowered. A long wavelength absorption feature assigned to conduction band electrons provided additional evidence for the presence of an inversion layer. Collectively, the data reveal that the most optimal photovoltage, as well at the longest electron-hole pair lifetime and the highest surface electron concentration, occur when E° lies energetically within the unfilled conduction band states where an inversion layer is present. The bell-shaped dependence for electron-hole pair recombination with the surface potential was predicted by the time-honored SRH model providing a clear indication that this interface provides access to all four bias conditions, i.e., accumulation, flat band, depletion, and inversion. The implications of these findings for photocatalysis applications and solar energy conversion are discussed.

14 SOLAR ENERGY↗
DOE OSTI2023

Preparation and Characterization Methods of Thin Layer Samples for Standoff Detection

Detection of analytes deposited on surfaces is crucial for many applications: Development of methods to prepare thin layers (e.g. ~5 to 100 µm) is important for both system design and field studies. In this work, solid and liquid analytes were deposited on painted and bare substrates including aluminum, glass, plastic, and concrete using an ExactaCoat ultrasonic spray coater. Laboratory hemispherical reflectance (HRF) spectra were collected for samples with different layer thicknesses so as to characterize both the composition and layer thickness. Preliminary results demonstrate that to prepare homogenous layers on surfaces, parameters such as substrate type, analyte solubility, vapor pressure, paint color, surface porosity, and surface roughness are all important. Liquid chemicals posed several issues during deposition: Diisopropyl methyl phosphonate evaporated from surfaces more quickly than the other chemicals and was thus not detected in the HRF experiments. Less volatile liquids, such as tributylphosphate, remained on the surface for the duration of the test, but a uniform layer thickness could not be obtained as the liquid pooled to one side when mounted at an angle. The deposition of solids (e.g., acetaminophen, caffeine and methylphosphonic acid) from volatile solvents such as chloroform also proved problematic due to streaking caused by rapid solvent evaporation. Solids deposited from ethanol, however, worked well on bare substrates. For most samples plotting the integrated infrared band strength vs. surface thicknesses showed a linear relationship, confirming that the surface loading can be controlled by programming the concentration and the number of passes on the ultrasonic sprayer.

Thin layer, deposition, infrared standoff, Hemisph↗
DOE OSTI2021

Investigations on the effect of current density on SiO/Si composite electrodes

An oxide layer on the surface of silicon particles is inevitable and is necessary for their application as anode materials for lithium ion batteries with high capacity and durability. However, a thick surficial oxide layer could significantly reduce the capacity of a Si anode. Here, Si nanoparticles with a thick surficial oxide layer of ~20 nm (Si@SiO x ) were fabricated through thermal oxidation and investigated electrochemically. The results revealed that very low current density is needed to activate Si@SiO x anodes during the first formation cycle. Once activated, the Si@SiO x anode can deliver reversible capacity as high as ~1000 mAh/g with low current density. Then, the Si@SiO x can be cycled at higher current densities of >700 mAh/g. Electrochemical impedance spectroscopy (EIS) shows that the lower current density results in lower charge-transfer resistance of the Si@SiO x anode, suggesting a higher degree of lithiation of the surficial oxide layer during low-current activation. EIS analysis also reveals that the lithiation of the surficial oxide is irreversible. We believe that the surface silicon oxide layer is lithiated and forms lithium silicate during the initial activation process. Lithium silicate has high conductivity and allows the lithiation/delithiation of Si core under the oxide layer during following charge and discharge.

25 ENERGY STORAGE↗
DOE OSTI2021

Effects of divertor electrical drifts on particle distribution and detachment near the divertor target plate in DIII-D

Strong impacts of drifts on the divertor plasma in–out asymmetry and detachment are demonstrated in DIII-D with an open divertor configuration. For forward toroidal field, B T , i.e., with the ion B × ∇B drift toward the divertor, the particle flux to the inner divertor, as represented by the Langmuir probe measured ion saturation current (J sat ), exhibits a double peak structure, with electron temperature, lower at the inner target. Reversing the B T direction reverses both the radial and poloidal E × B flows, leading to a broad particle flux profile in the outboard scrape-off layer (SOL) with a similar double-peak structure to that observed at the inner target with forward B T . The correlation of a double peak structure with divertor temperature profiles confirms physical coupling between the drift flow and sheath boundary condition and their strong impact on divertor profiles. In addition, under reversed B T conditions, increasing the density flattens the target temperature profile. However, J sat remains high away from the strike point, rendering it difficult to achieve an “effective” detached plasma, i.e., with effective reduction in both peak heat flux and peak temperature (in the far SOL). In contrast, divertor detachment with a cold and flat temperature profile can be achieved at both target plates with the forward B T .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Sample Dependence of Magnetism in the Next-Generation Cathode Material LiNi 0.8 Mn 0.1 Co 0.1 O 2

We present a structural and magnetic study of two batches of polycrystalline LiNi 0.8 Mn 0.1 Co 0.1 O 2 (commonly known as Li NMC 811), a Ni-rich Li ion battery cathode material, using elemental analysis, X-ray and neutron diffraction, magnetometry, and polarized neutron scattering measurements. We find that the samples, labeled S1 and S2, have the composition Li 1–x Ni 0.9+x–y Mn y Co 0.1 O 2 , with x = 0.025(2), y = 0.120(2) for S1 and x = 0.002(2), y = 0.094(2) for S2, corresponding to different concentrations of magnetic ions and excess Ni 2+ in the Li + layers. Both samples show a peak in the zero-field-cooled (ZFC) dc susceptibility at 8.0(2) K, but the temperature at which the ZFC and FC (field-cooled) curves deviate is substantially different: 64(2) K for S1 and 122(2) K for S2. The ac susceptibility measurements show that the transition for S1 shifts with frequency whereas no such shift is observed for S2 within the resolution of our measurements. Our results demonstrate the sample dependence of magnetic properties in Li NMC 811, consistent with previous reports on the parent material LiNiO 2 . Here, we further establish that a combination of experimental techniques is necessary to accurately determine the chemical composition of next-generation battery materials with multiple cations.

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

Revealing High Na-Content P2-Type Layered Oxides as Advanced Sodium-Ion Cathodes

Layered Na-based oxides with the general composition of Na x TMO 2 (TM: transition metal) have attracted significant attention for their high compositional diversity that provides tunable electrochemical performance for electrodes in sodium-ion batteries. The various compositions bring forward complex structural chemistry that is decisive for the layered stacking structure, Na-ion conductivity, and the redox activity, potentially promising new avenues in functional material properties. In this work, we have explored the maximum Na content in P2-type layered oxides and discovered that the high-content Na in the host enhances the structural stability; moreover, it promotes the oxidation of low-valent cations to their high oxidation states (in this case Ni 2+ ). This can be rationalized by the increased hybridization of the O(2p)-TM(3d-e g *) states, affecting both the local TM environment as well as the interactions between the NaO 2 and TMO 2 layers. These properties are highly beneficial for the Na storage capabilities as required for cathode materials in sodium-ion batteries. It leads to excellent Na-ion mobility, a large storage capacity (>100 mAh g –1 between 2.0-4.0 V), yet preventing the detrimental sliding of the TMO 2 layers (P2–O2 structural transition), as reflected by the ultralong cycle life (3000 (dis)charge cycles demonstrated). These findings expand the horizons of high Na-content P2-type materials, providing new insights of the electronic and structural chemistry for advanced cathode materials.

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

Investigation of Chemical Species in the Corrosion Barrier Layer on Thermal CO 2 Treated AZ91D Magnesium Alloy with Lithium Nitrate

A unique corrosion barrier layer, formed by thermal CO 2 treatment with LiNO 3 on AZ91D, was characterized to reveal the chemical species and their spatial distribution using the combination of scanning transmission electron microscopy (STEM), energy dispersive spectroscopy (EDS), and electron energy loss spectroscopy (EELS) techniques. Two distinct and spatially segregated phases were identified as Li compound(s) with MgCO 3 and MgO in the surface barrier layer. Finally, based on the characterization results, it is presumed that the reaction of Mg oxide/hydroxide with LiNO 3 and CO 2 occurred preferentially in some local areas where Li compound(s) with MgCO 3 were present, but the unreacted areas contained MgO in the surface barrier layer.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Surface Conversion of Single-Crystal Bi 2 Se 3 to β-In 2 Se 3

In this work, we demonstrate that the surface layers of single-crystal layered-2D Bi 2 Se 3 can be converted to layered-2D rhombohedral ß-In 2 Se 3 by annealing under a trimethylindium (TMIn) flux. Samples were prepared in a metalorganic chemical vapor deposition (MOCVD) chamber, then transferred under vacuum to a surface analysis chamber for analysis with low-energy electron diffraction (LEED) and Auger electron spectroscopy. Additional ex situ characterization included x-ray diffraction, transmission-electron microscopy (TEM), energy dispersive x-ray spectroscopy (EDS) elemental mapping, and Raman spectroscopy. The resulting single-crystal ß-In 2 Se 3 adopts the rhombohedral crystal structure (space group R-3m) and orientation of the underlying Bi 2 Se 3 , and the excess Bi atoms generated by this process create an underlying region of Bi-rich Bi x Se y . Due to the difference in bandgap between Bi 2 Se 3 and In 2 Se 3 , this conversion reaction presents a pathway to lateral heterojunctions if only selected regions are converted by masking the surface to spatially define the TMIn exposure. The conversion may also have implications for heteroepitaxy, because the in-plane lattice constants of Bi 2 Se 3 and In 2 Se 3 (0001) surfaces match those of InP and GaAs (111), respectively, and the natural cleavage planes of a layered-2D crystal facilitate substrate removal and reuse.

14 SOLAR ENERGY↗
DOE OSTI2026

Proton Conducting Silicon Oxide Membranes as a Fluorine Free Alternative to Nafion for Low Temperature Water Electrolysis

Driven by environmental and health concerns related to per- and polyfluoroalkyl substances (PFAS), there has been growing interest in developing fluorine-free proton (H + ) exchange membrane (PEM) materials for fuel cells and water electrolyzers. In this study, we present a side-by-side comparison of the key transport properties of submicron thick, PFAS-free amorphous silicon dioxide (SiO 2 ) membranes to Nafion, a fluorinated polymer electrolyte membrane that represents the industry standard for PEM fuel cells and electrolyzers. Here, measurements of proton (H + ) conductivity (σ H + ), hydrogen (H 2 ) permeability (P H 2 ), and electrical resistivity (ρ e – ) were conducted using model thin films comprised of SiO 2 membranes deposited by atomic layer deposition (ALD). Although the H + conductivity of the SiO 2 membranes is 2–3 orders of magnitude lower than Nafion, the addition of phosphorus dopants (PO x ) improves H + conductivity such that the area specific membrane resistance of thin (<50 nm) PO x -doped SiO 2 membranes is more than an order of magnitude lower than Nafion-117. Importantly, the safe operation of such nanoscale membranes within a PEM electrolyzer is feasible thanks to the low H 2 permeability of dense SiO 2 -based membranes, which are predicted to limit H 2 crossover rates to acceptable levels for pressures up to ≈ 100 bar. As a proof-of-principle demonstration, a chip-scale water electrolyzer based on 100 nm thick PO x -SiO 2 membrane is shown to achieve a current density of 2 A cm –2 at a potential of 2.5 V. If this technology can be successfully scaled up, H + conducting oxide membranes offer an attractive PFAS-free alternative to Nafion for efficient and durable water electrolysis and fuel cell technologies.

Nafion↗
DOE OSTI2021

Structure and Oxygen Evolution Activity of β-NiOOH: Where Are the Protons?

Ni oxides and oxyhydroxides (NiO x ) have been studied for a long time as cathode materials for alkaline batteries and electrocatalysts for the oxygen evolution reaction (OER). Yet, understanding of the connection between their atomic and electronic structures and electrochemical performance or stability is still incomplete. In this work, we use first-principles density functional theory (DFT) calculations to revisit the structure, electronic properties, and OER activity of β-NiOOH, the catalytically active phase of NiO x . Following extensive DFTbased screening, we identify a hitherto overlooked structure characterized by a uniform distribution of H atoms on the NiO 2 layers. All the Ni 3+ cations in this structure exhibit an identical t g 6 e g 1 electronic configuration with an occupied 3d z2 orbital. Comparison of the calculated bond lengths with extended X-ray absorption fine structure (EXAFS) data unequivocally supports this structure relative to all other low-energy configurations. Based on this structure, we uncover and detail defect-dominated OER mechanisms on the basal β-NiOOH (001) surface, with overpotentials as low as 0.39 V. The present results should provide a valuable contribution to ongoing efforts for understanding and developing enhanced transition-metal hydroxide catalysts for the OER.

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

The complex circumstellar environment of supernova 2023ixf

The early evolution of a supernova (SN) can reveal information about the environment and the progenitor star. When a star explodes in vacuum, the first photons to escape from its surface appear as a brief, hours-long shock-breakout flare, followed by a cooling phase of emission. However, for stars exploding within a distribution of dense, optically thick circumstellar material (CSM), the first photons escape from the material beyond the stellar edge and the duration of the initial flare can extend to several days, during which the escaping emission indicates photospheric heating. Early serendipitous observations that lacked ultraviolet (UV) data were unable to determine whether the early emission is heating or cooling and hence the nature of the early explosion event. Here, in this study, we report UV spectra of the nearby SN 2023ixf in the galaxy Messier 101 (M101). Using the UV data as well as a comprehensive set of further multiwavelength observations, we temporally resolve the emergence of the explosion shock from a thick medium heated by the SN emission. We derive a reliable bolometric light curve that indicates that the shock breaks out from a dense layer with a radius substantially larger than typical supergiants.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Smoothing tool design and performance during subaperture glass polishing

During subaperture tool grinding and polishing, overlaps of the tool influence function can result in undesirable mid-spatial frequency (MSF) errors in the form of surface ripples, which are often corrected using a smoothing polishing step. Here, in this study, flat multi-layer smoothing polishing tools are designed and tested to simultaneously (1) reduce or remove MSF errors, (2) minimize surface figure degradation, and (3) maximize the material removal rate. A time-dependent convergence model in which spatial material removal varies with a workpiece-tool height mismatch, combined with a finite element mechanical analysis to determine the interface contact pressure distribution, was developed to evaluate various smoothing tool designs as a function of tool material properties, thicknesses, pad textures, and displacements. An improvement in smoothing tool performance is achieved when the gap pressure constant, $\overline{h}$ (which describes the inverse rate at which the pressure drops with a workpiece-tool height mismatch), is minimized for smaller spatial scale length surface features (namely, MSF errors) and maximized for large spatial scale length features (i.e., surface figure). Five specific smoothing tool designs were experimentally evaluated. A two-layer smoothing tool using a thin, grooved IC1000 polyurethane pad (with a high elastic modulus, E pad =360 MPa ), thicker blue foam (with an intermediate modulus, E foam =5.3 MPa ) underlayer, and an optimized displacement (d t =1 mm ) provided the best overall performance (namely, high MSF error convergence, minimal surface figure degradation, and high material removal rate).

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Gap Flows Along the Columbia River Observed During the WFIP2 Field Campaign

Data collected in the Columbia River Gorge and Basin Area during the second Wind Forecasting Improvement Project (WFIP2) was used to study gap flow events in the region. In particular, the relationship between 200 m zonal wind speed and the zonal mesoscale pressure gradient at Troutdale (West of the gorge), Wasco (east of the gorge), and Boardman (farther east of the gorge) sites was examined. An objective criterion was used to identify 169 (Troutdale), 161 (Wasco), and 113 (Boardman) gap flow days that had weak synoptic forcing. The 200 m zonal wind speed exhibited a linear relationship with the zonal pressure gradient at Wasco during both easterly and westerly gap flow days at daily timescales. Such a relationship was only observed during easterly gap flow days at Troutdale and was not observed at Boardman. The zonal wind speed exhibited a diurnal cycle at Wasco and Boardman, with greater changes in the nighttime winds than the daytime winds due to changes in pressure gradient. The root mean square differences (RMSDs) between the observed pressure gradient at Wasco and that simulated by the High Resolution Rapid Refresh (HRRR) model in 3 km (HRRR-3km) and 750 m (HRRR-750m) horizontal resolution were 3.14 hPa and 0.57 hPa, respectively. However, the RMSDs for the 200 m zonal wind speed were 1.40 m s -1 for HRRR-3km and 1.20 m s -1 for HRRR- 750m. Improvement in simulating the zonal pressure gradient accompanied by negligible changes in simulating zonal wind speed due to higher horizontal resolution points to a complex interplay between different components of the model physics when simulating the meteorology. The HRRR-750m resolution model accurately mimicked the observed covariability (phase diagram) between the zonal pressure gradient and the 200 m zonal wind speed during the nighttime, but not during the daytime, suggesting model errors might be related to the representation of boundary layer processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The Collaborative Effects of Intrinsic and Extrinsic Impurities in Low RRR SRF Cavities

The SRF community has shown that introducing certain impurities into high-purity niobium can improve quality factors and accelerating gradients. We question why some impurities improve RF performance while others hinder it. The purpose of this study is to characterize the impurity profile of niobium coupons with a low residual resistance ratio (RRR) and correlate these impurities with the RF performance of low RRR cavities so that the mechanism of impurity-based improvements can be better understood and improved upon. The combination of RF testing and material analysis reveals a microscopic picture of why low RRR cavities experience low BCS resistance behavior more prominently than their high RRR counterparts. We performed surface treatments, low temperature baking and nitrogen-doping, on low RRR cavities to evaluate how the intentional addition of oxygen and nitrogen to the RF layer further improves performance through changes in the mean free path and impurity profile. Th e results of this study have the potential to unlock a new understanding on SRF materials and enable the next generation of high Q/high gradient surface treatments.

Howard, K.↗
DOE OSTI2022

Angle- and polarization-resolved luminescence from suspended and hexagonal boron nitride encapsulated MoSe 2 monolayers

The polarized photoluminescence from atomically thin transition metal dichalcogenides is a frequently applied tool to scrutinize optical selection rules and valley physics, yet it is known to sensibly depend on a variety of internal and external material and sample properties. In this work, we apply combined angle- and polarization-resolved spectroscopy to explore the interplay of excitonic physics and phenomena arising from the commonly utilized encapsulation procedure on the optical properties of atomically thin M o S e 2 . We probe monolayers prepared in both suspended and encapsulated manners. We show that the hBN encapsulation significantly enhances the linear polarization of exciton photoluminescence emission at large emission angles. This degree of linear polarization of excitons can increase up to ∼ <#comment/> 17 % <#comment/> in the hBN encapsulated samples. As we confirm by finite-difference time-domain simulations, it can be directly connected to the optical anisotropy of the hBN layers. In comparison, the linear polarization at finite exciton momenta is significantly reduced in a suspended M o S e 2 monolayer, and becomes notable only in cryogenic conditions. This phenomenon strongly suggests that the effect is rooted in the k-dependent anisotropic exchange coupling inherent in 2D excitons. Our results have strong implications on further studies on valley contrasting selection rules and valley coherence phenomena using standard suspended and encapsulated samples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Particle-in-cell modeling of electron beam generated plasma

Plasmas generated using energetic electron beams are well known for their low electron temperature (T e ) and plasma potential, which makes them attractive for atomic-precision plasma processing applications such as atomic layer etch and deposition. A 2-dimensional particle-in-cell model for an electron beam-generated plasma in argon confined by a constant applied magnetic field is described here in this article. Plasma production primarily occurs in the path of the beam electrons in the center of the chamber. The resulting plasma spreads out in the chamber through non-ambipolar diffusion with a short-circuiting effect allowing unequal electron and ion fluxes to different regions of the bounding conductive chamber walls. The cross-field transport of the electrons (and thus the steady-state characteristics of the plasma) are strongly impacted by the magnetic field. T e is anisotropic in the electron beam region, but low and isotropic away from the plasma production zone. The plasma density increases and the plasma becomes more confined near the region of production when the magnetic field strengthens. The magnetic field reduces both electron physical and energy transport perpendicular to the magnetic field. T e is uniform along the magnetic field lines and slowly decreases perpendicular to it. Electrons are less energetic in the sheath regions where the sheath electric field repels and confines the low-energy electrons from the bulk plasma. Even though electron and ion densities are similar in the bulk plasma due to quasi-neutrality, electron and ion fluxes on the grounded chamber walls are unequal at most locations. Electron confinement by the magnetic field weakens with increasing pressure, and the plasma spread out farther from the electron beam region.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗