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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Probing Basal and Prismatic Planes of Graphitic Materials for Metal Single Atom and Subnanometer Cluster Stabilization

Abstract Supported metal single atom catalysis is a dynamic research area in catalysis science combining the advantages of homogeneous and heterogeneous catalysis. Understanding the interactions between metal single atoms and the support constitutes a challenge facing the development of such catalysts, since these interactions are essential in optimizing the catalytic performance. For conventional carbon supports, two types of surfaces can contribute to single atom stabilization: the basal planes and the prismatic surface; both of which can be decorated by defects and surface oxygen groups. To date, most studies on carbon‐supported single atom catalysts focused on nitrogen‐doped carbons, which, unlike classic carbon materials, have a fairly well‐defined chemical environment. Herein we report the synthesis, characterization and modeling of rhodium single atom catalysts supported on carbon materials presenting distinct concentrations of surface oxygen groups and basal/prismatic surface area. The influence of these parameters on the speciation of the Rh species, their coordination and ultimately on their catalytic performance in hydrogenation and hydroformylation reactions is analyzed. The results obtained show that catalysis itself is an interesting tool for the fine characterization of these materials, for which the detection of small quantities of metal clusters remains a challenge, even when combining several cutting‐edge analytical methods.

Vidal, Mathieu↗
DOE OSTI2018

Improving the Electrocatalytic Activity and Durability of the La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3-δ Cathode by Surface Modification

Electrode materials with high activity and good stability are essential for commercialization of energy conversion systems such as solid oxide fuel cells or electrolysis cells at the intermediate temperature. Modifying the existing perovskite-based electrode surface to form a heterostructure has been widely applied for the rational design of novel electrodes with high performance. Despite many successful developments in enhancing electrode performance by surface modification, some controversial results are also reported in the literature and the mechanisms are still not well understood. In this work, the mechanism of how surface modification impacts the oxygen reduction reaction (ORR) activity and stability of perovskite-based oxides was investigated. We took La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3 (LSCF) as the thin-film model system and modified its surface with additive Pr x Ce 1–x O 2 layers of different thicknesses. We found a strong correlation between surface oxygen defects and the ORR activity of the heterostructure. By inducing higher oxygen vacancy concentration compared to bare LSCF, PrO 2 coating is proved to greatly facilitate the rate of oxygen dissociation, thus significantly enhancing the ORR activity. Because of low oxygen vacancy density introduced by Pr 0.2 Ce 0.8 O 2 and CeO 2 coating, on the one hand, it does not boost the rate of ORR but successfully suppresses surface Sr segregation, leading to an enhanced durability. Our findings will demonstrate the vital role of surface oxygen defects and provide important insights for the rational design of high-performance electrode materials through surface defect engineering.

25 ENERGY STORAGE↗
DOE OSTI2024

Surface Self-Diffusion Induced Sintering of Nanoparticles

Despite the critical role of sintering phenomena in constraining the long-term durability of nanosized particles, a clear understanding of nanoparticle sintering has remained elusive due to the challenges in atomically tracking the neck initiation and discerning different mechanisms. Through the integration of in situ transmission electron microscopy and atomistic modeling, this study uncovers the atomic dynamics governing the neck initiation of Pt–Fe nanoparticles via a surface self-diffusion process, allowing for coalescence without significant particle movement. Real-time imaging reveals that thermally activated surface morphology changes in individual nanoparticles induce significant surface self-diffusion. Further, the kinetic entrapment of self-diffusing atoms in the gaps between closely spaced nanoparticles leads to the nucleation and growth of atomic layers for neck formation. This surface self-diffusion-driven sintering process is activated at a relatively lower temperature compared to the classic Ostwald ripening and particle migration and coalescence processes. The fundamental insights have practical implications for manipulating the morphology, size distribution, and stability of nanostructures by leveraging surface self-diffusion processes.

36 MATERIALS SCIENCE↗
DOE OSTI2026

First-principles investigation of structure-property relationships in stable and metastable MXenes

Understanding the structure–property relationships in layered transition-metal carbides or nitrides, known as MXenes, is of critical importance for their rational design, synthesis, and application. However, the vast chemical and structural diversity of MXenes, stemming from their wide range of M and X elements, surface terminations, and different atomic coordination environments, makes it challenging to clearly understand these structure–property relationships. Here, in this work, we perform first-principles density functional theory (DFT) calculations and molecular dynamics (MD) simulations to comprehensively investigate the stability and a variety of physical properties of MXenes with different coordination environments. Using Ti- and Mo-based carbide MXenes as model systems, energetic calculations reveal that Ti-based MXenes are most stable in octahedral coordination, whereas Mo-based MXenes preferentially adopt prismatic coordination. This fundamental difference in preferred atomic coordination gives rise to markedly distinct properties between these two systems as a function of the fraction of octahedral and prismatic sites. For instance, the in-plane stiffness of Ti-based MXenes increases as octahedral coordination becomes dominant, but it decreases in the Mo-based MXenes under the same conditions. Additional stability analyses based on mechanical, lattice-dynamical, and temperature-dependent thermodynamic properties demonstrate that many metastable MXenes not only satisfy the strict stability criteria but can also undergo phase transitions among different structures and even become stabilized at elevated temperatures. Although surface terminations, such as F and O atoms, do not alter the energetic ordering or the overall stiffness trends among stable and metastable MXenes, they influence other material properties. For instance, O termination can induce semiconducting behavior in both stable and metastable Ti 2 ⁢CO 2 MXenes. This study significantly advances the fundamental understanding of structure–property relationships in MXenes and provides valuable guidance for developing coordination-based design principles to precisely engineer MXenes with improved properties.

Oyeniran, Noah [University of Alabama, Tuscaloosa,↗
DOE OSTI2023

Ding_MICRE_V1.0_Environmental_Parameters

The files contain the a variety of quantities useful in the analysis of MICRE datasets. Specifically, 1) Local meteorological conditions including: sea surface temperature (SST), lower tropospheric stability (LTS), marine cold air outbreak (MCAO) index, inversion height, and lifting condensation level (LCL). 2) Location relative to the oceanic polar front (PF), center of the closest cyclone, and nearest warm fronts and cold fronts 3) Location of air parcels 72 hours prior to its arrival at/above the MICRE site computed using the HYSPLIT back trajectory model

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1976

Geared-elevator flutter study

An experimental and analytical study was made of the transonic flutter characteristics of a supersonic transport tail assembly model having an all-movable, horizontal tail with a geared elevator. Two model configurations, namely, one with a gear-elevator (2.8 to 1.0 gear ratio) and one with locked-elevator (1.0 to 1.0 gear ratio), were flutter tested in the Langley transonic dynamics tunnel with an empennage cantilever-mounted on a sting. The geared-elevator configuration fluttered experimentally at about 20% higher dynamic pressures than the locked-elevator configuration. The experimental flutter dynamic pressure boundaries for both configurations were nearly flat over a Mach number range from 0.9 to 1.1. Flutter calculations (mathematical models) were made for the geared-elevator configuration using three subsonic lifting-surface methods. In one method, the elevator was treated as a discrete surface, and in the other two methods, the stabilizer and elevator were treated as a single warped-surface with the primary difference between these two methods being in the mathematical implementation used. A comparison of the experimental and analytical results shows that the discrete-elevator method predicted best the experimental flutter dynamic pressure level. However, the single warped-surface methods predicts more closely the experimental flutter frequencies and Mach number trends.

Ruhlin, C. L.↗
NASA NTRS1982

Variation of albedo with solar incidence angle on planetary surfaces

The general dependence of the albedo of a surface on incidence angle, which is commonly neglected in many calculations of planetary surface temperatures, is shown to be especially pronounced for the case of bright surfaces. In the cases of objects such as Ganymede and Io, the effect generates cooler temperatures near the poles and terminators than would be calculated under the assumption of a constant albedo. This constitutes an important consideration in determining the stability of frosts on such surfaces, such as the SO2 frost on Io.

Squyres, S. W.↗
NASA NTRS2014

Modeling the Influences of Aerosols on Pre-Monsoon Circulation and Rainfall over Southeast Asia

We conduct several sets of simulations with a version of NASA's Goddard Earth Observing System, version 5, (GEOS-5) Atmospheric Global Climate Model (AGCM) equipped with a two-moment cloud microphysical scheme to understand the role of biomass burning aerosol (BBA) emissions in Southeast Asia (SEA) in the pre-monsoon period of February-May. Our experiments are designed so that both direct and indirect aerosol effects can be evaluated. For climatologically prescribed monthly sea surface temperatures, we conduct sets of model integrations with and without biomass burning emissions in the area of peak burning activity, and with direct aerosol radiative effects either active or inactive. Taking appropriate differences between AGCM experiment sets, we find that BBA affects liquid clouds in statistically significantly ways, increasing cloud droplet number concentrations, decreasing droplet effective radii (i.e., a classic aerosol indirect effect), and locally suppressing precipitation due to a deceleration of the autoconversion process, with the latter effect apparently also leading to cloud condensate increases. Geographical re-arrangements of precipitation patterns, with precipitation increases downwind of aerosol sources are also seen, most likely because of advection of weakly precipitating cloud fields. Somewhat unexpectedly, the change in cloud radiative effect (cloud forcing) at surface is in the direction of lesser cooling because of decreases in cloud fraction. Overall, however, because of direct radiative effect contributions, aerosols exert a net negative forcing at both the top of the atmosphere and, perhaps most importantly, the surface, where decreased evaporation triggers feedbacks that further reduce precipitation. Invoking the approximation that direct and indirect aerosol effects are additive, we estimate that the overall precipitation reduction is about 40% due to the direct effects of absorbing aerosols, which stabilize the atmosphere and reduce surface latent heat fluxes via cooler land surface temperatures. Further refinements of our two-moment cloud microphysics scheme are needed for a more complete examination of the role of aerosol-convection interactions in the seasonal development of the SEA monsoon.

SE Asia Monsoon↗
NASA NTRS2012

Thermal Stability of Frozen Volatiles in the North Polar Region of Mercury

Earth-based radar observations have revealed the presence on Mercury of anomalously bright, depolarizing features that appear to be localized in the permanently shadowed regions of high-latitude impact craters [1]. Observations of similar radar signatures over a range of radar wavelengths implies that they correspond to deposits that are highly transparent at radar wavelengths and extend to depths of several meters below the surface [1]. Thermal models using idealized crater topographic profiles have predicted the thermal stability of surface and subsurface water ice at these same latitudes [2]. One of the major goals of the MESSENGER mission is to characterize the nature of radar-bright craters and presumed associated frozen volatile deposits at the poles of Mercury through complementary orbital observations by a suite of instruments [3]. Here we report on an examination of the thermal stability of water ice and other frozen volatiles in the north polar region of Mercury using topographic profiles obtained by the Mercury Laser Altimeter (MLA) instrument [4] in conjunction with a three-dimensional ray-tracing thermal model previously used to study the thermal environment of polar craters on the Moon [5].

Paige, David A.↗
DOE OSTI2022

Stability-limiting heterointerfaces of perovskite photovoltaics

Optoelectronic devices consist of heterointerfaces formed between dissimilar semiconducting materials. The relative energy level alignment between contacting semiconductors determinately affects the heterointerface charge injection and extraction dynamics. For perovskite solar cells (PSCs), the heterointerface between the top perovskite surface and a charge-transporting material (CTM) is often treated for defect passivation to improve PSC stability and performance. However, such surface treatments could also affect the heterointerface energetics. Here we show that surface treatments may induce a negative work function shift (i.e. more n-type), which activates halide migration to aggravate PSC instability. Therefore, despite the beneficial effects of surface passivation, this detrimental side effect limits the maximum stability improvement attainable for PSCs treated in these ways. Furthermore, this trade-off between the beneficial and detrimental effects should guide further work on improving PSC stability via surface treatments.

14 SOLAR ENERGY↗
DOE OSTI2020

Novel syntheses of carbazole-3,6-dicarboxylate ligands and their utilization for porous coordination cages

The molecular nature, and thus potential solubility, of coordination cages endows them with a number of advantages as compared to metal–organic frameworks and other extended network solids. However, their lack of three-dimensional connectivity typically limits their thermal stability as inter-cage interactions in these materials are relatively weak. This is particularly the case for carbazole-based coordination cages. Here, we report the design and synthesis of a benzyl-functionalized octahedral coordination cage that displays moderate surface area and increased thermal stability as compared to its unfunctionalized counterpart. Structural analysis suggests the increased thermal stability is a result of aryl–aryl interactions between ligand groups on adjacent cages. We have further adapted the ligand synthesis strategy to afford a novel, high-yielding preparatory route for the isolation of carbazole-3,6-dicarboxylic acid that does not rely on pyrophoric reagents or transition metal catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

The Stable Solar Analyzer

Progress in the development of an instrument with very high (1:10 billion) wavelength stability designed to measure solar surface velocities and magnetic fields is reported. The instrument determines Doppler and Zeeman shifts in solar spectral lines by a 6-point weighted average. It is built around an electrically tunable solid lithium-niobate Fabry-Perot etalon that is stabilized against a diode laser which itself is locked to a resonance line of cesium 133. Key features are the etalon, which acts as a wide-angle 0.017-nm solar filter, the camera with a specially stabilized shutter, and the instrument control and data collection system. Use of the instrument in helioseismological research is emphasized.

Rust, D. M.↗
DOE OSTI2023

Lattice Oxygen Redox Reversibility Modulation in Enhancing the Cycling Stability of Li-Rich Cathode Materials

The practical application of lithium-rich layered oxides is prohibited by the drawbacks such as severe capacity and voltage degradation resulting from unstable oxygen redox environment and the accompanied irreversible oxygen release. In this report a facile and effective strategy is proposed to regulate the oxygen redox chemistry via foreign Fe doping and its induced intrinsic transition metal (TM) doping as well as the in situ constructed spinel surface layer. The Fe doping, together with the induced intrinsic TM dual doping, can stabilize the lattice oxygen in the bulk due to the formed stronger Fe—O bond, and restrain the irreversible TM migration and then the undesirable phase transformation. More importantly, thermodynamical energy barrier of oxygen activation is dramatically decreased by the O 2p–Fe 3d charge-transfer, allowing stable oxygen redox activity. And the pre-constructed spinel layer can effectively stabilize the surface lattice oxygen and suppress harmful interfacial side-reactions. Such a simple optimizing method make the modified cathode exhibit a high specific capacity of 298 mAh g -1 at 0.2 C, outstanding cycling stability with a superior capacity and voltage retentions of 92.5% and 90.8%, respectively, after 400 cycles at 1 C. This study provides a new direction for developing advanced Li-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2018

Activation of ultrathin SrTiO 3 with subsurface SrRuO 3 for the oxygen evolution reaction

Here, water electrolysis occurs via the oxygen/hydrogen evolution reactions. Achieving sufficiently high oxygen evolution reaction (OER) activity while maintaining stability of the active catalyst surface is a primary challenge of designing OER catalysts. Often high electrocatalytic activity is accompanied by structural instability. This is the case for the metallic perovskite oxide SrRuO 3 (SRO), which exhibits rapid dissolution under OER conditions, both as thin-films and as nanoparticles. On the other hand, large band-gap perovskite oxides such as SrTiO 3 (STO) are inactive for OER in the dark but are stable. In this work, we demonstrate that burying as little as one unit cell of SRO beneath an ultrathin STO capping layer activates the otherwise inert electrocatalyst and gives excellent stability. Using density functional theory (DFT) calculations, we find that such a chemical modification of STO by sub-surface SRO introduces new 4d electronic states including Ru states within the STO band gap, raising the energy level of the electrons, changing the electronic hybridization, and facilitating an easy transfer to the adsorbed intermediates. We validate this hypothesis experimentally using atomically precise heteroepitaxial deposition. We find that a single-unit-cell layer of SRO is sufficient to activate the topmost STO layer towards OER; burying SRO underneath two unit cells of STO protects the inherently unstable SRO against corrosion during OER. Generally, our layered heterostructures are model systems of oxide core–shell structures, where an unstable catalyst (core) is protected against degradation and electronically activates the otherwise inactive shell. As demonstrated in this work, the growth of ultrathin heterostructures establishes a rigorous platform for screening core/shell nanoparticle combinations/thicknesses, and elucidates sub-surface activation mechanism for achieving stable and active oxide electrocatalysts.

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

The significant impact of aerosol vertical structure on lower atmosphere stability and its critical role in aerosol–planetary boundary layer (PBL) interactions

The aerosol–planetary boundary layer (PBL) interaction was proposed as an important mechanism to stabilize the atmosphere and exacerbate surface air pollution. Despite the tremendous progress made in understanding this process, its magnitude and significance still have large uncertainties and vary largely with aerosol distribution and meteorological conditions. In this study, we focus on the role of aerosol vertical distribution in thermodynamic stability and PBL development by jointly using micropulse lidar, sun photometer, and radiosonde measurements taken in Beijing. Despite the complexity of aerosol vertical distributions, cloud-free aerosol structures can be largely classified into three types: well-mixed, decreasing with height, and inverse structures. The aerosol–PBL relationship and diurnal cycles of the PBL height and PM 2.5 associated with these different aerosol vertical structures show distinct characteristics. The vertical distribution of aerosol radiative forcing differs drastically among the three types, with strong heating in the lower, middle, and upper PBL, respectively. Such a discrepancy in the heating rate affects the atmospheric buoyancy and stability differently in the three distinct aerosol structures. Absorbing aerosols have a weaker effect of stabilizing the lower atmosphere under the decreasing structure than under the inverse structure. As a result, the aerosol–PBL interaction can be strengthened by the inverse aerosol structure and can be potentially neutralized by the decreasing structure. Moreover, aerosols can both enhance and suppress PBL stability, leading to both positive and negative feedback loops. This study attempts to improve our understanding of the aerosol–PBL interaction, showing the importance of the observational constraint of aerosol vertical distribution for simulating this interaction and consequent feedbacks.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1978

Effect of the properties of a porous coating on boundary layer stability

Drawing off gas from the boundary layer is a well-known method for increasing the stability of boundary layers. The increase in stability is primarily connected with a change in the velocity profile form in the case of suction. On the basis of the assumption that the velocity perturbations on a porous slate do not equal zero, the influence of the properties of a permeable surface upon the boundary layer stability were studied.

Gaponov, S. A.↗