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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Ternary and Quaternary Nickel-Iron-Oxide-Based Thin Films as Oxygen Evolution Reaction Catalysts in Alkaline Media

Alkaline water electrolyzers are a promising technology for energy storage and conversion through the electrochemical production of hydrogen, however the slow kinetics of the oxygen evolution reaction (OER) pose a major challenge. The alkaline environment enables the use of non-Pt-group metals as OER catalysts, in particular NiFe-based materials. In this study, Mn and/or Cr were elementally mixed with NiFe to further improve the OER catalyst properties through a controlled, systematic synthesis process involving thin films prepared by electron beam-induced physical vapor deposition (PVD). By exploring both simultaneous co-deposition and serial deposition of the different metals, the OER performance was investigated as a function of both the location of Mn or Cr in the multi-metal NiFe-based catalysts and the difference between surface versus bulk mixing. The distinct differences in the redox dynamics, surface oxidation, and stability of the seven studied catalysts reveal metal Cr- and/or Mn-overlayers as a promising synthesis approach for fine-tuning of catalyst properties and improving the OER performance.

Alkaline Water Electrolysis↗
DOE OSTI2017

Phase Transition of H 2 in Subnanometer Pores Observed at 75 K

In this paper, we report a phase transition in H 2 adsorbed in a locally graphitic Saran carbon with subnanometer pores 0.5–0.65 nm in width, in which two layers of hydrogen can just barely squeeze, provided they pack tightly. The phase transition is observed at 75 K, temperatures far higher than other systems in which an adsorbent is known to increase phase transition temperatures: for instance, H 2 melts at 14 K in the bulk, but at 20 K on graphite because the solid H 2 is stabilized by the surface structure. Here we observe a transition at 75 K and 77–200 bar: from a low-temperature, low-density phase to a high-temperature, higher density phase. We model the low-density phase as a monolayer commensurate solid composed mostly of para-H 2 (the ground nuclear spin state, S = 0) and the high-density phase as an orientationally ordered bilayer commensurate solid composed mostly of ortho-H 2 (S = 1). We attribute the increase in density with temperature to the fact that the oblong ortho-H 2 can pack more densely. The transition is observed using two experiments. The high-density phase is associated with an increase in neutron backscatter by a factor of 7.0 ± 0.1. Normally, hydrogen produces no backscatter (scattering angle >90°). This backscatter appears along with a discontinuous increase in the excitation mass from 1.2 amu to 21.0 ± 2.3 amu, which we associate with collective nuclear spin excitations in the orientationally ordered phase. Film densities were measured using hydrogen adsorption. Finally, no phase transition was observed in H 2 adsorbed in control activated carbon materials.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Achieving Highly Durable Random Alloy Nanocatalysts through Intermetallic Cores

Pt catalysts are widely studied for the oxygen reduction reaction, but their cost and susceptibility to poisoning limit their use. A strategy to address both problems is to incorporate a second transition metal to form a bimetallic alloy; however, the durability of such catalysts can be hampered by leaching of non-noble metal components. Here, we show that random alloyed surfaces can be stabilized to achieve high durability by depositing the alloyed phase on top of intermetallic seeds using a model system with PdCu cores and PtCu shells. Specifically, random alloyed PtCu shells were deposited on PdCu seeds that were either the atomically random face-centered cubic phase (FCC A1, Fm$\bar{3}$m) or the atomically ordered CsCl-like phase (B2, Pm$\bar{3}$m). Precise control over crystallite size, particle shape, and composition allowed for comparison of these two core@shell PdCu@PtCu catalysts and the effects of the core phase on electrocatalytic durability. Indeed, the nanocatalyst with the intermetallic core saw only an 18% decrease in activity after stability testing (and minimal Cu leaching), whereas the nanocatalyst with the random alloy core saw a 58% decrease (and greater Cu leaching). The origin of this enhanced durability was probed by classical molecular dynamics simulations of model catalysts, with good agreement between model and experiment. Although many random alloy and intermetallic nanocatalysts have been evaluated, this study directly compares random alloy and intermetallic cores for electrocatalysis with the enhanced durability achieved with the intermetallic cores likely general to other core@shell nanocatalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Structural basis for self-discrimination by neoantigen-specific TCRs

T cell receptors (TCR) are pivotal in mediating tumour cell cytolysis via recognition of mutation-derived tumour neoantigens (neoAgs) presented by major histocompatibility class-I (MHC-I). Understanding the factors governing the emergence of neoAg from somatic mutations is a major focus of current research. However, the structural and cellular determinants controlling TCR recognition of neoAgs remain poorly understood. This study describes the multi-level analysis of a model neoAg from the B16F10 murine melanoma, H2-D b /Hsf2 p.K72N 68-76 , as well as its cognate TCR 47BE7. Through cellular, molecular and structural studies we demonstrate that the p.K72N mutation enhances H2-D b binding, thereby improving cell surface presentation and stabilizing the TCR 47BE7 epitope. Furthermore, TCR 47BE7 exhibited high functional avidity and selectivity, attributable to a broad, stringent, binding interface enabling recognition of native B16F10 despite low antigen density. Our findings provide insight into the generation of anchor-residue modified neoAg, and emphasize the value of molecular and structural investigations of neoAg in diverse MHC-I contexts for advancing the understanding of neoAg immunogenicity.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Bacteria as Bio-Template for 3D Carbon Nanotube Architectures

It is one of the most important needs to develop renewable, scalable and multifunctional methods for the fabrication of 3D carbon architectures. Even though a lot of methods have been developed to create porous and mechanically stable 3D scaffolds, the fabrication and control over the synthesis of such architectures still remain a challenge. Here, we used Magnetospirillum magneticum (AMB-1) bacteria as a bio-template to fabricate light-weight 3D solid structure of carbon nanotubes (CNTs) with interconnected porosity. The resulting porous scaffold showed good mechanical stability and large surface area because of the excellent pore interconnection and high porosity. Steered molecular dynamics simulations were used to quantify the interactions between nanotubes and AMB-1 via the cell surface protein MSP-1 and flagellin. Furthermore, the 3D CNTs-AMB1 nanocomposite scaffold is further demonstrated as a potential substrate for electrodes in supercapacitor applications.

42 ENGINEERING↗
DOE OSTI2019

Insight into Fluorocarbon Adsorption in Metal-Organic Frameworks via Experiments and Molecular Simulations

Abstract The improvement in adsorption/desorption of hydrofluorocarbons has implications for many heat transformation applications such as cooling, refrigeration, heat pumps, power generation, etc. The lack of chlorine in hydrofluorocarbons minimizes the lasting environmental damage to the ozone, with R134a (1,1,1,2-tetrafluoroethane) being used as the primary industrial alternative to commonly used Freon-12. The efficacy of novel adsorbents used in conjunction with R134a requires a deeper understanding of the host-guest chemical interaction. Metal-organic frameworks (MOFs) represent a newer class of adsorbent materials with significant industrial potential given their high surface area, porosity, stability, and tunability. In this work, we studied two benchmark MOFs, a microporous Ni-MOF-74 and mesoporous Cr-MIL-101. We employed a combined experimental and simulation approach to study the adsorption of R134a to better understand host-guest interactions using equilibrium isotherms, enthalpy of adsorption, Henry’s coefficients, and radial distribution functions. The overall uptake was shown to be exceptionally high for Cr-MIL-101, >140 wt% near saturation while >50 wt% at very low partial pressures. For both MOFs, simulation data suggest that metal sites provide preferable adsorption sites for fluorocarbon based on favorable C-F ··· M + interactions between negatively charged fluorine atoms of R134a and positively charged metal atoms of the MOF framework.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Hydrogen bonding directed co-assembly of polyoxometalates and polymers to core–shell nanoparticles

Here, a general strategy has been developed here to co-assemble polyoxometalates (POMs) and polymers into core–shell hybrid nanoparticles via hydrogen bonding interaction. Due to the hydrogen bonds between the pyridine groups of poly(4-vinyl pyridine) (P4VP) and the hydrogen bonding donor groups on the POM surface, P4VP is stabilized by the POMs and dispersed as discrete hybrid core–shell nanoparticles in aqueous solution. For these thermodynamically stable nanoparticles, the P4VP cores are covered with hexagonal close-packed POMs. The size of the core–shell particles is controlled by the electrostatic repulsive interaction among the POMs. The introduction of extra salts screens the repulsive force among the POMs, thus increasing the size of the core–shell structures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Arsenite oxyanions affect CeO 2 nanoparticle dissolution and colloidal stability

While highly reactive cerium oxide nanoparticles (CeO 2 NPs) are widely used in industry, their transport in aquatic systems is not well understood. To fill this knowledge gap, the interactions of CeO 2 NPs with arsenite (As 3+ ), a toxic metalloid and potential co-present contaminant, were investigated with respect to CeO 2 NP colloidal stability, dissolution, and surface redox reactions. Arsenite showed distinctive effects at different concentrations, with a high As 3+ concentration (10 –4 M) inducing 90% of CeO 2 NPs to settle from solution after 8 hours, while lower As 3+ concentrations (10 –5 or 10 –6 M) led to only 20% of CeO 2 NPs settling. The dissolution of NPs was most significant in the 10 –5 M As 3+ system owing to a lesser extent of aggregation, exposing more CeO 2 surface for dissolution. In the three As 3+ concentration systems, >97% of aqueous arsenic remained as As 3+ over 6 hours. On the NP surface, adsorbed As III was oxidized to As V , resulting in 58–70% of the adsorbed arsenic remaining as As III . Simultaneously Ce IV was reduced to Ce III , increasing Ce III on the CeO 2 NP surface from 17% (without arsenite) to 21–25% (with arsenite). Further mechanistic analyses revealed that the adsorption of arsenite was the main contributor to neutralizing the CeO 2 NP surface potential, enhancing particle sedimentation. These findings suggest that the fate and transport of CeO 2 NPs in our experimental systems are strongly affected by arsenite concentration and its adsorption on NPs. Here, the results also highlight the importance of the interplay between NP aggregation, oxidation, and dissolution in predicting the behaviors of CeO 2 NPs and associated toxic elements in aquatic systems.

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

Formation and transformation of iron oxy-hydroxide precursor clusters to ferrihydrite

Iron (Fe) oxy-hydroxide minerals such as ferrihydrite (Fh) are ubiquitous in Earth-surface environments and important in biogeochemical element cycling. Recent research has suggested that their formation is preceded by the precipitation of ultrasmall (~1 nm) Keggin-like Fe oxy-hydroxide clusters. However, relatively little is understood about the structure of the precursor clusters and the impacts of pH and time on their growth and transformation to more stable phases. Here, we used a new method that involves mixed flow reactors (MFR) to synthesize these Fe oxy-hydroxide precursor clusters at pH 1.0, 1.5, 2.5, and 4.5. In situ and ex situ synchrotron scattering measurements and laboratory small-angle X-ray scattering (SAXS) were used to study the structure and size of Fe oxy-hydroxide clusters and their transformation products, respectively. Results show that with increasing pH, the particle size and structural order of samples increase, forming solids that resemble 2-line Fh at pH 4.5. The experimental data were compared with X-ray pair distribution functions (PDF) calculated for a range of Fe(III) oxyhydroxide clusters, including Fe 13 Keggin isomers computed previously using density functional theory (DFT), which yielded at best only partial agreement at short range (<5 Å). Aging of the clusters synthesized at pH 1.5 and 2.5 results in growth and transformation via Ostwald ripening to mixtures of goethite (Gt) and lepidocrocite (Lp). This process was inhibited by immediately reacting the early-formed clusters with phosphate (PO 4 3– ), suggesting that oxyanion surface complexes can stabilize the initial clusters by preventing growth and crystallization to more stable phases.

58 GEOSCIENCES↗
DOE OSTI2021

High Mg activation in implanted GaN by high temperature and ultrahigh pressure annealing

Not provided.We demonstrate high p-type conductivity and hole concentrations >10 18 cm -3 in Mg-implanted GaN. The implantation was performed at room temperature and by post-implantation annealing at 1 GPa of N 2 and in a temperature range of 1200–1400 °C. The high pressure thermodynamically stabilized the GaN surface without the need of a capping layer. We introduce a “diffusion budget,” related to the diffusion length, as a convenient engineering parameter for comparing samples annealed at different temperatures and for different times. Although damage recovery, as measured by XRD, was achieved at relatively low diffusion budgets, these samples did not show p-type conductivity. Further analyses showed heavy compensation by the implantation-induced defects. Higher diffusion budgets resulted in a low Mg ionization energy (~115 meV) and almost complete Mg activation. For even higher diffusion budgets, we observed significant loss of Mg to the surface and a commensurate reduction in the hole conductivity. High compensation at low diffusion budgets and loss of Mg at high diffusion budgets present a unique challenge for shallow implants. A direct control of the formation of compensating defects arising from the implantation damage may be necessary to achieve both hole conductivity and low Mg diffusion.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Metasurface-enhanced photochemical activity in visible light absorbing semiconductors

Heterogeneous photocatalysis is an important research problem relevant to a variety of sustainable energy technologies. However, obtaining high photocatalytic efficiency from visible light absorbing semiconductors is challenging due to a combination of weak absorption, transport losses, and low activity. Aspects of this problem have been addressed by multilayer approaches, which provide a general scheme for engineering surface reactivity and stability independent of electronic considerations. However, an analogous broad framework for optimizing light–matter interactions has not yet been demonstrated. Here, we establish a photonic approach using semiconductor metasurfaces that is highly effective in enhancing the photocatalytic activity of GaAs, a high-performance semiconductor with a near-infrared bandgap. Our engineered pillar arrays with heights of ∼150 nm exhibit Mie resonances near 700 nm that result in near-unity absorption and exhibit a field profile that maximizes charge carrier generation near the solid–liquid interface, enabling short transport distances. Our hybrid metasurface photoanodes facilitate oxygen evolution and exhibit enhanced incident photon-to-current efficiencies that are ∼22× larger than a corresponding thin film for resonant excitation and 3× larger for white light illumination. Key to these improvements is the preferential generation of photogenerated carriers near the semiconductor interface that results from the field enhancement profile of magnetic dipolar-type modes.

Chemistry↗
DOE OSTI2021

Potential ecological impacts of climate intervention by reflecting sunlight to cool Earth

As the effects of anthropogenic climate change become more severe, several approaches for deliberate climate intervention to reduce or stabilize Earth’s surface temperature have been proposed. Solar radiation modification (SRM) is one potential approach to partially counteract anthropogenic warming by reflecting a small proportion of the incoming solar radiation to increase Earth’s albedo. While climate science research has focused on the predicted climate effects of SRM, almost no studies have investigated the impacts that SRM would have on ecological systems. The impacts and risks posed by SRM would vary by implementation scenario, anthropogenic climate effects, geographic region, and by ecosystem, community, population, and organism. Complex interactions among Earth’s climate system and living systems would further affect SRM impacts and risks. We focus here on stratospheric aerosol intervention (SAI), a well-studied and relatively feasible SRM scheme that is likely to have a large impact on Earth’s surface temperature. We outline current gaps in knowledge about both helpful and harmful predicted effects of SAI on ecological systems. Desired ecological outcomes might also inform development of future SAI implementation scenarios. In addition to filling these knowledge gaps, increased collaboration between ecologists and climate scientists would identify a common set of SAI research goals and improve the communication about potential SAI impacts and risks with the public. Without this collaboration, forecasts of SAI impacts will overlook potential effects on biodiversity and ecosystem services for humanity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Crystal structure engineering in multimetallic high-index facet nanocatalysts

Significance Crystal structure engineering in nanoparticles represents an important strategy in catalyst design, as catalytic performance is highly dependent on atomic arrangement. However, realizing crystal structure engineering in high-index facet nanocatalysts has been a synthetic challenge for decades. Here, we first employed density functional theory calculations to determine whether surface modifications can stabilize high-index facets during crystal structure transformations and then synthesized a library of multimetallic high-index facet tetrahexahedral (THH) nanoparticles with controllable crystal structures. Importantly, the crystal structural transition between the intermetallic and chemically disordered states is reversable, and the THH morphology of nanocatalysts is maintained during this transformation. This approach broadens the synthetic scope of nanocatalysts available for use in diverse chemical processes.

Shen, Bo↗
DOE OSTI2025

On the role of ion temperature gradient turbulence in driving ion thermal transport in neutral beam injection-heated L-mode plasmas in a superconducting tokamak

In this paper, we report a detailed experimental study of the role of ion-temperature-gradient driven turbulence in driving ion thermal transport in neutral beam injection (NBI)-heated L-mode plasmas in Experimental Advanced Superconducting Tokamak (EAST) (Wan et al 2000 Nucl. Fusion 40 1057) coupled with linear and nonlinear gyrokinetic simulations. Significant ion-scale turbulence k ⟂ < cm −1 (k ⟂ < 1.5, where k ⟂ where is the perpendicular wavenumber and ρ s is the ion gyroradius calculated using local electron temperature T e ), measured with a microwave reflectometer, is observed in the plasma core at for r/a ≈ 0.265 and 0.5 (where r is half the diameter of the closed flux surface at a given radial position, and a is half the diameter of the last closed flux surface). Local linear stability analysis with experimental equilibrium quantities at these two radial locations using the GS2 gyrokinetic code shows that the most unstable ion-scale micro-instability is the ion temperature gradient (ITG) mode. Since the computed maximum ion-scale linear growth rates are larger than the local Waltz-Miller E × B shearing rate (Waltz and Miller 1999 Phys. Plasmas 6 4265), the E × B shear is unable to suppress ion-scale turbulence, consistent with the experimental observation of ion-scale turbulence. Experimental ion and electron thermal transports, calculated with power balance analysis, are both anomalous with ion thermal transport being the dominant channel. Nonlinear gyrokinetic simulations using the electrostatic global particle-in-cell gyrokinetic tokamak simulation (GTS) code (Weixing Wang et al 2010 Phys. Plasmas 17 072511) show good quantitative agreement between predicted ion thermal transport and that from the power balance analysis. These results demonstrate for the first time the important role of ITG turbulence in driving thermal transport in NBI-heated L-mode plasmas in EAST, showing the effectiveness of GTS code in simulating electrostatic turbulence in EAST and the need of suppressing ITG turbulence to improve energy confinement in EAST.

Sun, P. J. [Chinese Academy of Sciences (CAS), Hef↗
DOE OSTI2024

Design and Analysis of Liquid Lithium Plasma Facing Components

In this study, liquid metal (LM) on plasma-facing components (PFCs) creates a renewable protective cover enhancing power exhaust and protecting the solid substrate. Additionally, energy confinement improvement through particle pumping can be achieved in the case of liquid lithium (LL). A new variant of PFCs was recently introduced at Princeton Plasma Physics Laboratory (PPPL) where a porous wall is used to stabilize the LM surface, while using magnetohydrodynamic (MHD) drive to push the LM flow inside the component. This arrangement allows efficient heat exhaust, and enhanced control of the LM surface temperature, leading to spatial control of evaporation and condensation of LL on the plasma interface. This feature is particularly attractive when vapor shielding is introduced to allow heat flux redistribution. This system has the advantage that as the heat flux increases, the evaporation rate will increase, while decreasing heat flux will decrease the evaporation rate of lithium, ideally creating a feedback effect which could self-regulate the amount of lithium evaporated. Analytical and numerical models for LL PFCs were developed in PPPL. To calculate the target temperature distribution for the case of evaporation from the divertor, we apply an iterative process allowing two-way coupling between the fluid-kinetic analysis of plasma using SOLPS-ITER code and the flow and heat transfer analysis of the PFC using an analytical model. In the last stage, the results are validated using computational fluid dynamics (CFD) analysis with customized version of the CFX code from ANSYS. CFX was modified at PPPL to allow MHD analysis at the high magnetic field typical for fusion applications. Results of the analysis for NSTX-U tokamak conditions will be presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Low-intensity frequent fires in coniferous forests transform soil organic matter in ways that may offset ecosystem carbon losses

The impact of shifting disturbance regimes on soil carbon (C) storage is a key uncertainty in global change research. Wildfires in coniferous forests are becoming more frequent in many regions, potentially causing large C emissions. Repeated low-intensity prescribed fires can mitigate wildfire severity, but repeated combustion may decrease soil C unless compensatory responses stabilize soil organic matter. Here, we tested how 30 years of decadal prescribed burning affected C and nitrogen (N) in plants, detritus, and soils in coniferous forests in the Sierra Nevada mountains, USA. Tree basal area and litter stocks were resilient to fire, but fire reduced forest floor C by 77% (-36.4 Mg C/ha). In mineral soils, fire reduced C that was free from minerals by 41% (-4.4 Mg C/ha) but not C associated with minerals, and only in depths ≤ 5 cm. Fire also transformed the properties of remaining mineral soil organic matter by increasing the proportion of C in a pyrogenic form (from 3.2% to 7.5%) and associated with minerals (from 46% to 58%), suggesting the remaining soil C is more resistant to decomposition. Laboratory assays illustrated that fire reduced microbial CO2 respiration rates by 55% and the activity of eight extracellular enzymes that degrade cellulosic and aromatic compounds by 40–66%. Lower decomposition was correlated with lower inorganic N (-49%), especially ammonium, suggesting N availability is coupled with decomposition. The relative increase in forms of soil organic matter that are resistant to decay or stabilized onto mineral surfaces, and the associated decline in decomposition suggest that low-intensity fires may promote mineral soil C storage in pools with long mean residence times in coniferous forests.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Kinetics of Early Decomposition Stages in Diluted bcc Fe–Сu–Ni–Al Alloy: MC+MD Simulation

A combined approach including the Monte Carlo and molecular-dynamics simulation, decomposition kinetics and segregation formation in the multicomponent low-alloy Fe–1.5Cu–2Ni–1.5Al (at %) alloy is studied. It is shown that the formation of Cu nanoparticles surface-enriched with Ni and Al (coprecipitation mode) includes several stages: (i) the formation of clusters consisting of several Cu atoms, (ii) their enrichment with Ni and Al atoms, and (iii) redistribution of Ni and Al atoms with the formation of a surface layer providing stabilization of Cu nanoparticles. Observed structural features of segregations and their stability in Fe–Cu–Ni–Al alloys is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗