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Results for “stability characterization”

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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

When do hydrocarbons dewet metal surfaces? The case of coronene on Cu(111)

Here, we have used scanning tunneling microscopy and density functional theory calculations to study molecular layers of coronene on Cu(111). The structure and stability of these layers is determined by the balance between coronene-substrate and coronene-coronene interactions. Here, we characterize this balance by measuring the maximum coverage before coronene dewets the substrate to form three-dimensional islands. We find that coronene molecules lie parallel to the substrate at the maximum coverage, in contrast to previous observations of tilted coronene on metal surfaces. We attribute this previously reported tilt to a metastability caused by an activation barrier to nucleate three-dimensional islands.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Interaction of Planar Brushes with End-Functionalized Carboxylic or Amine Groups: Water Structure, Hydrogen Bonds, and Electrostatic Correlations

In this work we present a detailed analysis of two parallel plates grafted with polyethylene glycol (PEG) terminated with carboxylic or amine groups, and discuss the cases of opposite and same charge in the presence of electrolytes. We analyze the screening of charged groups by electrolytes, the role of hydrogen bonds in enhancing attraction or repulsion, hydration forces, competitive binding with counterions, and the hydrogen bond network, crucial to stabilizing the system. Our simulations reveal that, for large plate separation, the system is well described as a “Stern layer”, characterized by strong counterion binding and a subsequent weak diffuse layer. For short plate separation, the system is characterized by strong correlations among end groups and counterions. We also discuss the relevance of charged carboxylic/amine groups in different problems with a particular emphasis on nanoparticle assembly.

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

Using Surface Amide Couplings to Assemble Photocathodes for Solar Fuel Production Applications

A facile surface-amide coupling method was examined to attach dye and catalyst molecules to silatrane-decorated NiO electrodes. Using this method, electrodes with a push-pull dye were assembled, and characterized by photoelectrochemistry and transient absorption spectroscopy. The dye-sensitized electrodes exhibited hole injection into NiO and good photoelectrochemical stability in water, highlighting the stability of the silatrane anchoring group and the amide linkage. The amide coupling protocol was further applied to electrodes that contain a molecular proton reduction catalyst for use in photocathode architectures. Evidence for catalyst reduction was observed during hotoelectrochemical measurements and via fs-transient absorption spectroscopy demonstrating the possibility for application in photocathodes.

solar fuels, photocathode, Nickel oxide, silatrane↗
DOE OSTI2025

Tailoring MoS 2 for Small-Molecule Electroreduction: The Role of Metal Doping and Heterostructures

The electrification of chemical transformations central to sustainable fuel production and waste valorization, such as overall water splitting (OWS), hydrogen evolution reaction (HER), and electrochemical reduction of CO 2 (CO 2 R), presents a powerful opportunity to advance carbon-neutral energy technologies. Transition metal dichalcogenides (TMDs), particularly MoS 2 , have emerged as promising electrocatalyst candidates, owing to their abundance, tunable active sites, and defect-rich structures. This review highlights recent progress in leveraging metal doping and heterostructure engineering of MoS 2 to enhance the electrocatalytic activity and selectivity. By compiling insights from experimental studies and density functional theory (DFT) predictions, we examine how defect creation, electronic structure modification, and interface design contribute to improved charge transport and catalytic efficiency. Particular emphasis is placed on rational design principles, synthetic strategies, and operando characterization methods that provide a pathway to understanding and optimizing MoS 2 -based materials. We also discuss the challenges of stability, mechanistic ambiguity, and scaling while outlining opportunities to bridge theory and experiment. Collectively, this review underscores how defect and heterostructure engineering of MoS 2 can accelerate the development of efficient, sustainable electrocatalysts for both fuel generation and waste-to-value generation.

CO2 reduction↗
DOE OSTI2024

Cooperative Atomically Dispersed Fe–N 4 and Sn–N x Moieties for Durable and More Active Oxygen Electroreduction in Fuel Cells

One grand challenge for deploying porous carbons with embedded metal–nitrogen–carbon (M–N–C) moieties as platinum group metal (PGM)-free electrocatalysts in proton-exchange membrane fuel cells is their fast degradation and inferior activity. Here, we report the modulation of the local environment at Fe–N 4 sites via the application of atomic Sn–N x sites for simultaneously improved durability and activity. We discovered that Sn–N x sites not only promote the formation of the more stable D2 FeN 4 C 10 sites but also invoke a unique D3 SnN x –Fe II N 4 site that is characterized by having atomically dispersed bridged Sn–N x and Fe–N 4 . This new D3 site exhibits significantly improved stability against demetalation and several times higher turnover frequency for the oxygen reduction reaction (ORR) due to the shift of the reaction pathway from a single-site associative mechanism to a dual-site dissociative mechanism with the adjacent Sn site facilitating a lower overpotential cleavage of the O–O bond. This mechanism bypasses the formation of the otherwise inevitable intermediate that is responsible for demetalation, where two hydroxyl intermediates bind to one Fe site. Lastly, a mesoporous Fe/Sn-PNC catalyst exhibits a positively shifted ORR half-wave potential and more than 50% lower peroxide formation. This, in combination with the stable D3 site and enriched D2 Fe sites, significantly enhanced the catalyst’s durability as demonstrated in membrane electrode assemblies using complementary accelerated durability testing protocols.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Thermal tolerance of perovskite quantum dots dependent on A-site cation and surface ligand

A detailed picture of temperature dependent behavior of Cs x FA 1-x PbI 3 perovskite quantum dots across the composition range is constructed by performing in situ optical spectroscopic and structural measurements, supported by theoretical calculations that focus on the relation between A-site chemical composition and surface ligand binding. The thermal degradation mechanism depends not only on the exact chemical composition, but also on the ligand binding energy. The thermal degradation of Cs-rich perovskite quantum dots is induced by a phase transition from black γ-phase to yellow δ-phase, while FA-rich perovskite quantum dots with higher ligand binding energy directly decompose into PbI 2 . Quantum dot growth to form large bulk size grain is observed for all Cs x FA 1-x PbI 3 perovskite quantum dots at elevated temperatures. In addition, FA-rich quantum dots possess stronger electron-longitudinal optical phonon coupling, suggesting that photogenerated excitons in FA-rich quantum dots have higher probability to be dissociated by phonon scattering compared to Cs-rich quantum dots.

14 SOLAR ENERGY↗
DOE OSTI2022

Machine-learning identification of the variability of mean velocity and turbulence intensity for wakes generated by onshore wind turbines: Cluster analysis of wind LiDAR measurements

Light detection and ranging (LiDAR) measurements of isolated wakes generated by wind turbines installed at an onshore wind farm are leveraged to characterize the variability of the wake mean velocity and turbulence intensity during typical operations, which encompass a breadth of atmospheric stability regimes and rotor thrust coefficients. The LiDAR measurements are clustered through the k-means algorithm, which enables identifying the most representative realizations of wind turbine wakes while avoiding the imposition of thresholds for the various wind and turbine parameters. Considering the large number of LiDAR samples collected to probe the wake velocity field, the dimensionality of the experimental dataset is reduced by projecting the LiDAR data on an intelligently truncated basis obtained with the proper orthogonal decomposition (POD). The coefficients of only five physics-informed POD modes are then injected in the k-means algorithm for clustering the LiDAR dataset. The analysis of the clustered LiDAR data and the associated supervisory control and data acquisition and meteorological data enables the study of the variability of the wake velocity deficit, wake extent, and wake-added turbulence intensity for different thrust coefficients of the turbine rotor and regimes of atmospheric stability. Furthermore, the cluster analysis of the LiDAR data allows for the identification of systematic off-design operations with a certain yaw misalignment of the turbine rotor with the mean wind direction.

17 WIND ENERGY↗
DOE OSTI2024

Rare Earth Carbide (Nd-C and Ce-C) Synthesis and Characterization to Inform Phase Equilibrium in Advanced Nuclear Fuels

As advances are being made regarding the performance of nuclear fuels, uranium carbides, and composites, such as (U,Zr)C and UO2 + UCx, have recently gained significant interest for deployment in nuclear space propulsion and high temperature gas-cooled reactors, respectively. However, the phase equilibria of several fission products in carbide systems remain unknown and may impact the overall fuel performance, specifically for particle nuclear fuels that are designed for commercial nuclear energy. Furthermore, comprehensive thermodynamic data on Rare Earth (RE) carbides, such as the Nd-C and Ce-C binary systems, remain limited. Presented in this study are the synthesis methods and characterizations of several Nd-C and Ce-C compositions. The findings from this research provide insights on the stability of RE-C binaries that form in irradiated nuclear fuels and address a critical knowledge gap in the current state of thermodynamics for two key RE-C systems.

Cavazos, Steven J. (ORCID:0009000130329363)↗
DOE OSTI2024

Understanding the stability of a plastic‐degrading Rieske iron oxidoreductase system

Abstract Rieske oxygenases (ROs) are a diverse metalloenzyme class with growing potential in bioconversion and synthetic applications. We postulated that ROs are nonetheless underutilized because they are unstable. Terephthalate dioxygenase (TPA DO PDB ID 7Q05 ) is a structurally characterized heterohexameric α 3 β 3 RO that, with its cognate reductase (TPA RED ), catalyzes the first intracellular step of bacterial polyethylene terephthalate plastic bioconversion. Here, we showed that the heterologously expressed TPA DO /TPA RED system exhibits only ~300 total turnovers at its optimal pH and temperature. We investigated the thermal stability of the system and the unfolding pathway of TPA DO through a combination of biochemical and biophysical approaches. The system's activity is thermally limited by a melting temperature ( T m ) of 39.9°C for the monomeric TPA RED , while the independent T m of TPA DO is 50.8°C. Differential scanning calorimetry revealed a two‐step thermal decomposition pathway for TPA DO with T m values of 47.6 and 58.0°C (Δ H = 210 and 509 kcal mol −1 , respectively) for each step. Temperature‐dependent small‐angle x‐ray scattering and dynamic light scattering both detected heat‐induced dissociation of TPA DO subunits at 53.8°C, followed by higher‐temperature loss of tertiary structure that coincided with protein aggregation. The computed enthalpies of dissociation for the monomer interfaces were most congruent with a decomposition pathway initiated by β‐β interface dissociation, a pattern predicted to be widespread in ROs. As a strategy for enhancing TPA DO stability, we propose prioritizing the re‐engineering of the β subunit interfaces, with subsequent targeted improvements of the subunits.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Performance characterization of 5×5×12 mm 3 virtual Frisch-grid TlBr detectors

Thallium bromide (TlBr) is a promising material for semiconductor gamma-ray detectors due to its high atomic number (Tl = 81, Br = 35), high density (7.56 g/cm 3 ), and relatively low melting point (460 °C). These properties give TlBr several competitive features, including high detection efficiency, good energy resolution, and lower fabrication costs, making it suitable for applications requiring compact, highly sensitive gamma-ray detection systems. Recent developments of TlBr detectors have progressed toward thicker crystals, up to 10–20 mm, configured as pixelated or virtual Frisch-grid (VFG) devices with volumes >1 cm 3 . Despite these advances, challenges remain in practical implementation, including material and fabrication issues that affect energy resolution, device stability, performance, and longevity. These challenges are similar to those faced by HgI 2 and lead-halide perovskite detectors. Here, this study presents results from characterizing over 100 position-sensitive 5×5×12 mm 3 virtual Frisch-grid detectors fabricated by Radiation Monitoring Devices Inc. For a prototype Radioisotope Identification Device (RIID). The work identified factors limiting the performance and longevity of TlBr detectors, including stochastic response variations that limit the energy resolution to 2–3 % (at 662 keV) for most devices, performance degradation associated with defect decoration, and contact delamination. Addressing these issues advances the use of TlBr and similar materials for reliable, high-resolution gamma-ray spectroscopy.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Highly Active Carbon–Platinum-Based Nanozymes: Synthesis, Characterization, and Immunoassay Application

Nanozymes (nanomaterials with intrinsic enzyme-like characteristics) have gained much attention for diagnostics and therapy due to their excellent enzyme-mimicking capability, great stability in environments, and facile and low-cost production. However, developing nanozymes with a high catalytic constant, K cat , has been challenging. Herein, we report a class of nanozyme-mimicking peroxidases, which are formed by depositing ultrasmall platinum nanoparticles (Pt NPs) 1–2 nm in size on the surface of hydrophilic nitrogen-doped carbon nanoparticles (CN NPs). These nanozymes defined as CN-Pt NPs show a high peroxidase-like activity with K cat values of 1.27 M·mL/s·g for 3,3,5,5′-tetramethylbenzidine (TMB) and 1.97 M·mL/s·g for hydrogen peroxide (H 2 O 2 ), respectively, which are at least one or two orders higher than many other reported carbon–noble metal-based nanozymes. Our developed CN-Pt NPs were further utilized in a colorimetric immunoassay as signal amplifiers for the biomarker detection of Burkholderia pseudomallei, a Gram-negative bacterial pathogen classified as a tier 1 select agent by the US CDC. In conclusion, the assay achieved lower limits of detection of 0.11 ng/mL in phosphate-buffered saline (PBS) and 0.16 ng/mL in human serum, when compared to many other assays in detecting the same biomarker.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Synthesis and structure of high-purity BaCe 0.25 Mn 0.75 O 3 : an improved material for thermochemical water splitting

Solar thermochemical hydrogen production (STCH) via redox-active metal oxides is an approach for direct solar-driven hydrogen generation typically using a high-temperature redox cycle involving refractory oxides and steam. Typical cycles involve high-temperature reduction of oxides to form oxygen vacancies, followed by lower temperature reaction between oxygen vacancies and steam where the oxide is re-oxidized and the steam is reduced to hydrogen. Only a few materials have demonstrated reversible cycling under the typically harsh STCH conditions (e.g. 1500°C reduction, 900°C re-oxidation) and critical questions remain on the true reversibility of non-stoichiometric multi-cation oxide systems, significantly hampered by the lack of single-phase samples for these material systems. To date, most STCH processes have relied on CeO 2 as a benchmark active material, but more recently, the 12R phase of BaCe 0.25 Mn 0.75 O 3 (BCM) has demonstrated greater hydrogen-generation potential at lower peak temperatures. However, previous reports of 12R-BCM have included large fractions, > 10 wt%, of secondary phases, which complicate analysis of the stability and performance. A comprehensive understanding of the redox mechanism and reversibility of the process in BCM can only be achieved with nearly single-phase samples which, to date, have been difficult to produce. Here two approaches to BCM synthesis are reported: solid state and sol–gel-based routes. It is demonstrated that both routes can be tuned to produce the 12R structure with > 97 wt% yield when annealed ≥1450°C. Herein synchrotron-based diffraction measurements of rhombohedral 12R-BCM enabled characterization of the anisotropy between thermal expansion along the c-axis and within the ab plane. The impact of high-temperature redox cycling on the stability and phase fraction of the 12R-BCM polytype was also investigated. Our results offer two viable routes for synthesis of high-purity 12R-BCM critically needed for evaluating the efficacy of BCM as a STCH material and validate its ability to split water at lower temperatures over extended numbers of redox cycles.

08 HYDROGEN↗
DOE OSTI2024

Characterization of the ELM-free negative triangularity edge on DIII-D

Tokamak plasmas with strong negative triangularity (NT) shaping typically exhibit fundamentally different edge behavior than conventional L-mode or H-mode plasmas. On DIII-D, every plasma with sufficiently negative triangularity (δ < δ crit ≃ -0.12) is found to be inherently free of edge localized modes (ELMs), even at injected powers well above the predicted L-H power threshold. It is also possible to access an ELM free state at weaker average triangularities provided that at least one of the two x-points is still sufficiently negative. Access to the ELM-free NT scenario is found to coincide with the closure of the second stability region for infinite-n ballooning modes, suggesting that ballooning stability may play a role in limiting the accessible pressure gradient in NT plasmas. Despite this, NT plasmas are able to support small pedestals and are typically characterized by an enhancement of edge pressure gradients beyond those found in traditional L mode plasmas. Further, the pressure gradient inside of this small pedestal is unusually steep, allowing access to high core performance that is competitive with other ELM-free regimes previously achieved on DIII-D. Since ELM-free operation in NT is linked directly to the magnetic geometry, NT fusion pilot plants are predicted to maintain advantageous edge conditions even in burning plasma regimes, potentially eliminating reactor core-integration issues caused by ELMs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Design and Characterization of ALD-Based Overcoats for Supported Metal Nanoparticle Catalysts

Supported metal nanoparticle (SMN) catalysts are enormously crucial for many catalytic applications. However, catalyst deactivation, caused by sintering and coke formation, is a ubiquitous problem that significantly undermines catalytic processing economics. The application of material overcoating onto supported metal nanoparticles by atomic layer deposition (ALD) offers the solution to inhibit catalyst deactivation. Herein, we discuss examples in which ALD has been used to stabilize SMN catalysts in gaseous and aqueous-phase reactions. We highlight the ALD tools and methods in coating high-surface-area catalysts. Besides, various techniques are introduced to understand better how to characterize the overcoating layer and the catalyst itself. Finally, the outlook for new techniques to characterize the ALD overcoated catalytic materials is discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Stabilization of Ultrasmall Platinum Nanoparticles by Nitrogen-Doped Carbon: Implications for Catalysis and Electrocatalysis

Heterogeneous materials comprising platinum nanoparticles on carbon supports have numerous applications including fuel cell electrodes and heterogeneous catalysts. The effective application of these materials for fuel cells and catalysis will be greatly advanced by the ability to control the oxidation and sintering of the nanoparticles by modifications of the carbon support. One attempt of such control has been doping carbon supports with nitrogen. Here, in this work, a cutting-edge, high-sensitivity, in situ XRD instrument, which allows observation of ultrasmall Pt nanoparticles, has been combined with in situ XPS to provide unprecedented clarity in the characterization of supported Pt nanoparticles in oxidizing and high-temperature environments. On a nitrogen-doped carbon support derived from poly-phenylporphyrin, Pt nanoparticles show increased stability to oxidation and thermal sintering. The enhanced Pt–support interaction arising from the N dopant versus the N-free carbon is manifested by (1) decreased initial Pt particle sizes, (2) small particle size at higher surface densities, (3) increased resistance of Pt nanoparticles to oxidation, (4) increased electron binding energy of Pt0, and (5) increased resistance of Pt nanoparticles to sintering. It is expected that the higher stability of Pt on NC will be manifested in higher activity in fuel cells and high-temperature catalytic reactions.

catalytic reactions↗
DOE OSTI2022

Unveiling the Degradation Mechanism of High-Temperature Superconductor Bi 2 Sr 2 CaCu 2 O 8+δ in Water-Bearing Environments

We report the physical properties of copper oxide high-temperature superconductors have been studied extensively, such as its band structure, and doping effects of Bi 2 Sr 2 CaCu 2 O 8+δ (Bi-2212). However, some chemical-related properties of these superconductors are rarely reported, such as their stability in air. Here, we report experiments combined with ab initio calculations that address the effects of water in contact with Bi-2212. The evolution of Bi-2212 flake with exposure to water for different time intervals were tested and characterized by optical microscopy (OM), atomic force microscopy (AFM), Raman spectroscopy, transmission electron microscopy (TEM) and electrical measurements. The thickness of Bi-2212 flakes is gradually decreased in water, and some thin flakes can be completely etched away after a few days. The stability of Bi-2212 in other solvents is also evaluated, including alcohol, acetone, HCl and KOH. The morphology of Bi-2212 flakes is relatively stable in organic solvents. However, the flakes are etched relatively quick in HCl and KOH, especially in acidic environment. Our results imply that hydrogen ion is primarily responsible for the deterioration of their properties. Both TEM and calculation results demonstrate that the atoms in Bi-O plane is relatively stable when compared to the inner atoms in Sr-O, Ca-O and Cu-O planes. This work contributes towards understanding the chemical stability of Bi-2212 superconducting device in environmental medium, which is important for both fundamental studies and practical applications of copper oxide high-temperature superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Li-ion and Na-ion intercalation in layered MnO 2 cathodes enabled by using bismuth as a cation pillar

Low-cost batteries based on Earth-abundant materials are needed for large-scale electrical storage for the grid. Cathodes based almost entirely on Mn oxides would reduce overall battery cost but cycling of Mn oxides is often not stable. In Li-ion cells, most polymorphs of MnO 2 undergo irreversible transformation to spinel LiMn 2 O 4 during cycling, causing capacity loss. Doping MnO 2 with Bi is known to stabilize the structure, but previous reports have relied on low-crystallinity material making it impossible to pinpoint the Bi location in the structure or its mechanism. In this work, we report a series of hydrated Bi-doped layered MnO 2 compounds and characterize their structures as a function of Bi amount. Bi is shown to reside in the material interlayer, provoking higher long-range structural order even at a low doping level of 1.3%. Doped material improves the specific capacity and stability of cycling in both Li-ion and Na-ion cells. A high level of Bi doping, 4.3%, causes loss of the interlayer crystal water in non-aqueous electrolyte, and this reduces the interlayer distance. Crystal water is shown to be beneficial in a Na-ion system, while its loss improves Li-ion cycling. This provides fundamental insight into how pillaring by a heavy, multivalent cation stabilizes layered oxides.

25 ENERGY STORAGE↗
DOE OSTI2023

Smart Droplets Stabilized by Designer Surfactants: From Biomimicry to Active Motion to Materials Healing

The science and technologies of emulsion droplets have been a long‐term focus of extensive research endeavors for their practical utility across a breadth of industries, including pharmaceutical products, oil recovery processes, and the food sciences. However, with advances in materials chemistry and characterization tools, new emerging areas are arising with a focus on “smart droplets”. The versatility of emulsion droplets across is based on their ability to partition and create isolated systems with properties defined by the liquid–liquid interface, while preparative routes allow manipulation of droplet size, stability, and encapsulated contents. As described in this article, significant efforts are being devoted to creating new types of droplets by “activating” this interface through the incorporation of reactive structures that trigger droplet response to applied or environmental stimuli (e.g., pH, temperature, salt, or external fields). Moreover, parallels between droplets and live cells inspire efforts to conceive systems that resemble biological motifs or that can produce cellular behaviors that imitate biology (e.g., swarming, communication, or motion). Here, the authors highlight recent advances in smart droplets, with emphasis on organic, polymer, and/or particle surfactants that give rise to inter‐droplet communication (via aggregation, fusion, division, or mass transfer), droplet vehicles for controlled delivery, autonomous droplet motion, and tunable emulsion inversion. Especially emphasized is the macromolecular design to produce reactive and functional surfactants, which are crucial to responsive droplet behavior and their underlying mechanisms. More generally, the exquisite interplay between materials science and biology inspires the review of this research area that provides unique opportunities for insight and inspiration into the capabilities of new droplet designs.

36 MATERIALS SCIENCE↗