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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Mixed-Valent Copper Chalcogenides: Tuning Structures and Electronic Properties Using Multiple Anions

A series of mixed-anion copper chalcogenides have been prepared using solid-state methods including ACu 4.2 TeS 2 (A = K, Rb, Cs), which adopt the KCu 4 S 3 structure type. The mixedanion motif has an expanded sublattice, relative to KCu 4 S 3 , that can accommodate additional Cu atoms at its interstitial sites that are unoccupied in the parent structure. The variable temperature transport shows that the materials are p-type metals with carrier densities on the order of 10 21 cm -3 and room-temperature electrical conductivity as high as 4000 S cm -1 . Band structures calculated using density functional theory corroborate the experimental data and indicate that the interstitial Cu atoms lower the carrier concentration and increase the Fermi level of the materials. The layered structure has Te and S atoms occupying unique sites within the ACu 4.2 TeS 2 structure, where relatively hard S 2- anions prefer Wyckoff positions where they can form energetically favorable acid-base interactions with hard alkali cations. The phenomenon is observed in the related K 3 Cu 8 Te 2 S 4 system, which also has a fully ordered layered structure. Here, we believe that the report provides new chemical guidelines for targeting ordered multianion structures, as well as a unique method for tuning the electronic properties of metallic chalcogenides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A Panoramic View of MXenes via an Atomic Coordination‐Based Design Strategy

Two‐dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from energy storage to communication, catalysis, sensing, healthcare, and beyond. Despite extensive research and notable advancements, a fundamental understanding of MXenes’ phase diversity and its connection to their hierarchical precursors, including the intermediate MAX phases and the ancestral bulk phases, remains limited. Here, in this study, it is hypothesized that the atomic coordination environments adopted by transition metal and nonmetallic atoms in their three‐dimensional (3D) bulk precursors may persist in 2D MXenes to govern their phase diversity. Using high‐throughput modeling based on first‐principles density functional theory, a wide range of MXene phases is unveiled and comprehensively evaluate their relative stabilities across a large chemical space. The key to the approach lies in considering various atomic coordination environments drawn from four types of ancestral bulk phases. Through this comprehensive structural library of MXenes, general guiding principles are uncovered, such as a close alignment between the phase stability of MXenes and that of their 3D precursors. These findings introduce a new design strategy in which the atomic coordination environments in bulk phases can serve as reliable predictors for accessing the diverse structural landscape of MXenes.

MXenes↗
DOE OSTI2020

Longitudinal unzipping of 2D transition metal dichalcogenides

Unzipping of the basal plane offers a valuable pathway to uniquely control the material chemistry of 2D structures. Nonetheless, reliable unzipping has been reported only for graphene and phosphorene thus far. The single elemental nature of those materials allows a straightforward understanding of the chemical reaction and property modulation involved with such geometric transformations. Here we report spontaneous linear ordered unzipping of bi-elemental 2D MX 2 transition metal chalcogenides as a general route to synthesize 1D nanoribbon structures. The strained metallic phase (1T') of MX 2 undergoes highly specific longitudinal unzipping owing to the self-linearized oxygenation at chalcogenides. Stable dispersions of 1T' MoS 2 nanoribbons with widths of 10–120 nm and lengths up to ~4 µm are produced in water. Edge abundant 1T' MoS 2 nanoribbons reveal the hidden potential of idealized electrocatalysis for hydrogen evolution reactions at a competitive level with the precious Pt catalyst.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ecogenomics of Groundwater Phages Suggests Niche Differentiation Linked to Specific Environmental Tolerance

To our knowledge, this is the first study to identify the bacteriophage distribution in a groundwater ecosystem shedding light on their prevalence and distribution across metal-contaminated and background sites. Our study is uniquely based on selective sequencing of solely the extrachromosomal elements of a microbiome followed by analysis for viral signatures, thus establishing a more focused approach for phage identifications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Construction of the Bioconjugate Py‐Macrodipa‐PSMA and Its In Vivo Investigations with Large 132/135 La 3+ and Small 47 Sc 3+ Radiometal Ions

To harness radiometals in clinical settings, a chelator forming a stable complex with the metal of interest and targets the desired pathological site is needed. Toward this goal, we previously reported a unique set of chelators that can stably bind to both large and small metal ions, via a conformational switch. Within this chelator class, py-macrodipa is particularly promising based on its ability to stably bind several medicinally valuable radiometals including large 132/135 La 3+ , 213 Bi 3+ , and small 44 Sc 3+ . Here, in this study, we report a 10-step organic synthesis of its bifunctional analogue py-macrodipa-NCS, which contains an amine-reactive −NCS group that is amenable for bioconjugation reactions to targeting vectors. The hydrolytic stability of py-macordipa-NCS was assessed, revealing a half-life of 6.0 d in pH 9.0 aqueous buffer. This bifunctional chelator was then conjugated to a prostate-specific membrane antigen (PSMA)-binding moiety, yielding the bioconjugate py-macrodipa-PSMA, which was subsequently radiolabeled with large 132/135 La 3+ and small 47 Sc 3+ , revealing efficient and quantitative complex formation. The resulting radiocomplexes were injected into mice bearing both PSMA-expressing and PSMA-non-expressing tumor xenografts to determine their biodistribution patterns, revealing delivery of both 132/135 La 3+ and 47 Sc 3+ to PSMA+ tumor sites. However, partial radiometal dissociation was observed, suggesting that py-macrodipa-PSMA needs further structural optimization.

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

Highly Distorted Chiral Two-Dimensional Tin Iodide Perovskites for Spin Polarized Charge Transport

Incorporating chiral organic molecules into organic/inorganic hybrid 2D-layered metal-halide perovskites results in a novel family of chiral hybrid semiconductors with unique spin-dependent properties. The embedded chiral organic moieties induce a chiroptical response from the inorganic metal-halide sublattice. However, the structural interplay between the chiral organic molecules and the inorganic sublattice, as well as their synergic effect on the resulting electronic band structure need to be explored in a broader material scope. Here we present three new layered tin iodide perovskites templated by chiral ( R/S -)methylbenzylammonium ( R/S -MBA), i.e. ( R-/S -MBA) 2 SnI 4 , and their racemic phase ( rac -MBA) 2 SnI 4 . These MBA 2 SnI 4 compounds exhibit the largest level of octahedral bond distortion compared to any other reported layered tin iodide perovskite. The incorporation of chiral MBA cations leads to circularly polarized absorption from the inorganic Sn–I sublattice, displaying chiroptical activity in the 300–500 nm wavelength range. The bandgap and chiroptical activity are modulated by alloying Sn with Pb, in the series of (MBA) 2 Pb 1-x Sn x I 4 . Finally, we show that vertical charge transport through oriented ( R-/S -MBA) 2 SnI 4 thin films is highly spin-dependent, arising from a chiral-induced spin selectivity (CISS) effect. We demonstrate a spin-polarization in the current-voltage characteristics as high as 94%. Our work shows the tremendous potential of these chiral hybrid semiconductors for controlling both spin and charge degrees of freedom.

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

NSTX-U liquid metal core-edge facility (LMCE)

NSTX-U/LMCE will provide a unique and world-leading research facility to address the primary challenge to delivering economic and timely magnetic fusion energy, namely the need to develop a power and particle exhaust and first-wall system that can withstand very high edge heat fluxes, maximize energy confinement, and avoid the production of large masses of solid eroded first-wall material. The NSTX-U/LMCE facility will assess the ability of liquid metals (LMs) – especially liquid lithium – to provide a new boundary condition for magnetic fusion systems, to extend the lifetime of the plasma facing components (PFCs) and improve core plasma confinement. Such capability is needed to establish the basis for next-step fusion facilities including fusion pilot plants, and to maintain U.S. world leadership in core-edge integration research. NSTX-U/LMCE will leverage the ability to generate very high divertor perpendicular heat flux q⊥ ~ 100MW/m 2 , extensive diagnostics, and liquid-metal-applicable infrastructure of NSTX-U. NSTX-U/LMCE will provide access to a high-confinement plasma core with majority self-driven plasma current, the flexibility to test a range of liquid metal divertor concepts, access to a range of separatrix collisionalities (from high to very low), and the ability to controllably vary the first-wall temperature to vary the plasma- wall interaction physics on liquid lithium components. Further, NSTX-U/LMCE will utilize more reactor-relevant high-Z refractory-metal PFC substrates. With these capabilities the NSTX-U/LMCE facility will explore the full continuum of core-edge solutions ranging from high core radiated power, to conditions with radiative losses concentrated in the scrape-off layer (SOL), and ultimately low recycling conditions. The low collisionality SOL that may be accessible in the low recycling regime is relatively unexplored and will require a kinetic treatment of the edge, which can be addressed theoretically, and with experiments in LTX-β. Additional smaller-scale preparatory R&D facilities will be required to reduce the risk of premature technical/engineering failure of liquid metal systems implemented in NSTX-U. The NSTX-U/LMCE facility aligns very well with recommendations in the FESAC Long-Range Plan and NASEM Pilot Plant reports and the Bold Decadal Vision, will be unique in the world program throughout the next decade, and is garnering private company interest in utilizing NSTX-U/LMCE for development of LM PFCs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Advanced Processing of Rare Earth Elements and Critical Minerals from Acid Mine Drainage Feedstocks

Ongoing work by the project team identified a process for extracting rare earths and critical mineral (REE/CM) concentrates from acid mine drainage from coal mines, a major stream pollutant. The process removes harmful metals and separates REE/CM into economically attractive concentrates. This project explored the processing of those concentrates into individually separated, high purity metals, suitable for domestic manufacturers. The team brought unique experience in working with AMD-based feedstocks since the inception of USDOE’s coal-based REE/CM program in 2016. The project team has pioneered the recovery of rare earth/critical minerals (REE/CM) from acid mine drainage (AMD). This environmentally beneficial strategy will incentivize AMD treatment while recovering materials critical to the Nation’s defense and advanced manufacturing industries. In addition, the project will investigate the co-production of five high purity CMs from AMD, namely Co, Mn, Li, Cr, Ge. This team’s upstream and midstream recovery and processing technology has been demonstrated at the continuous, small scale pilot scale. In conjunction with the West Virginia Department of Environmental Protection, the team is constructing a full-scale, integrated, 500 gpm AMD treatment plant coupled with an REE/CM facility that will produce 21 tons REE/CM per year. Commissioning is scheduled for September 2021. This will provide feedstock for the team’s proprietary downstream processes that met the project objective: production of individually separated, high purity (ISHP) REE/CM oxides and their further processing to elemental metals (REM). To facilitate entry into the U.S. market, we have teamed up with companies that would use our products to strengthen their domestic supply chains and grow REE/CM based manufacturing in the U.S. They include Rockwell Automation, Rivian, Endress+Hauser, Inc., Northrop Grumman and Hela Novel Metals.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Orbital control of metal-to-insulator transition in high-entropy nickelates

High-entropy materials have emerged as a promising platform for exploring unique electronic and structural properties. In this study, we investigated the orbital control of the metal-to-insulator transition in thin films of high-entropy nickelates, which are composed of five rare-earth elements in equi-atomic concentrations. By manipulating the levels of misfit strain through substrate choice and film thickness, we modulated the electronic properties and examined the intricate interplay between strain, orbital interactions, and the metal-to-insulator transition. Compared to other nickelates thin films like NdNi O 3 and SmNi O 3 , thin films of high-entropy nickelates exhibited remarkable resilience in maintaining control over their transport properties and orbital polarization, even in the presence of considerable A-site disorder. Further, this finding suggests that the electronic properties of A-site disordered high-entropy nickelates are still governed by the electronic bandwidth, primarily influenced by the Ni-O bonding geometry. This study provides valuable insights into the complex interplay among composition, structure, and electronic properties in perovskite oxides. These insights have the potential to guide the development of perovskite oxide materials with tailored electronic properties for a wide range of applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Intercalation-Induced Topotactic Phase Transformation of Tungsten Disulfide Crystals

Recent research has demonstrated the potential for topological superconductivity, anisotropic Majorana bound states, optical nonlinearity, and enhanced electrochemical activity for transition metal dichalcogenides (TMDs) with a 2M structure. These unique TMD compounds exhibit metastability and, upon heating, undergo a transition to the thermodynamically stable 2H phase. The 2M phase is commonly made at high temperatures using traditional solid-state methods, and this metastability further complicates the growth of large 2M WS 2 crystals. Herein, a novel synthetic method was developed, focusing on a molten salt reaction to synthesize large 2H crystals and then inducing transformation to the 2M phase through intercalation and thermal treatment. The 2H crystals were intercalated via a room-temperature sodium naphthalenide solution, producing a previously unreported Na-intercalated 2H WS 2 phase. Thermal heating was required to facilitate the phase transition to the intercalated 2M crystal structure. This phase transition was studied by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), selected area electron diffraction (SAED), electron dispersive X-ray spectroscopy (EDS), and Raman spectroscopy, which confirmed the synthesis of the intercalated 2M phase. Upon deintercalation, crystal and powder samples showed superconductivity with a T c of 8.6–8.7 K, similar to previously reported values. The generality of this process was further demonstrated using alkali metal triethyl borohydride to intercalate 2H WS 2 and produced the desired 2M phase. This novel synthetic method has broad implications for discovering metastable phases in other TMD families and layered materials. Furthermore, separation of the intercalation and phase transition also has the potential to allow for large-scale synthesis of this technologically important phase with greater control over each step of the reaction.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Application-driven synthesis and characterization of hexagonal boron nitride deposited on metals and carbon nanotubes

Hexagonal boron nitride (h-BN) is unique among two-dimensional materials, with a large band gap (~6 eV) and high in-plane thermal conductivity (>400 W m -1 K -1 ), second only to diamond among electrical insulators. Many studies to date have relied on exfoliated h-BN, however, for large-scale applications the material must be synthesized by methods such as chemical vapor deposition (CVD). Here, we first investigate single-layer h-BN synthesized by CVD on single crystal platinum (Pt), comparing these films with h-BN deposited on more commonly used polycrystalline Pt and Cu. The h-BN film grown on single crystal Pt has the lowest surface roughness and best spatial homogeneity, and our electrochemical transfer process allows the Pt to be reused with no measurable degradation. Additionally, we also demonstrate direct capping of carbon nanotubes (CNTs) with as-grown h-BN, but we find that the direct growth partly degrades the CNT electrical conductivity. On the other hand, we show that transferred monolayer h-BN can serve as an ultrathin barrier which protects MoS2 from damage at high temperatures and discuss other applications that take advantage of the conformal h-BN deposition.

2D materials↗
DOE OSTI2024

Hidden phonon highways promote photoinduced interlayer energy transfer in twisted transition metal dichalcogenide heterostructures

Vertically stacked van der Waals (vdW) heterostructures exhibit unique electronic, optical, and thermal properties that can be manipulated by twist-angle engineering. However, the weak phononic coupling at a bilayer interface imposes a fundamental thermal bottleneck for future two-dimensional devices. Using ultrafast electron diffraction, we directly investigated photoinduced nonequilibrium phonon dynamics in MoS 2 /WS 2 at 4° twist angle and WSe 2 /MoSe 2 heterobilayers with twist angles of 7°, 16°, and 25°. We identified an interlayer heat transfer channel with a characteristic timescale of ~20 picoseconds, about one order of magnitude faster than molecular dynamics simulations assuming initial intralayer thermalization. Atomistic calculations involving phonon-phonon scattering suggest that this process originates from the nonthermal phonon population following the initial interlayer charge transfer and scattering. Our findings present an avenue for thermal management in vdW heterostructures by tailoring nonequilibrium phonon populations.

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

Nanoscale Perspectives of Metal Degradation via In Situ Atom Probe Tomography

Abstract We report a unique in situ instrument development effort dedicated to studying gas/solid interactions relevant to heterogeneous catalysis and early stages of oxidation of materials via atom probe tomography and microscopy (APM). An in situ reactor cell, similar in concept to other reports, has been developed to expose nanoscale volumes of material to reactive gas environments, in which temperature, pressure, and gas chemistry are well controlled. We demonstrate that the combination of this reactor cell with APM techniques can aid in building a better mechanistic understanding of resultant composition and surface and subsurface structure changes accompanying gas/surface reactions in metal and metal alloy systems through a series of case studies: O 2 /Rh, O 2 /Co, and O 2 /Zircaloy-4. In addition, the basis of a novel operando mode of analysis within an atom probe instrument is also reported. The work presented here supports the implementation of APM techniques dedicated to atomic to near-atomically resolved gas/surface interaction studies of materials broadly relevant to heterogeneous catalysis and oxidation.

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

Surface diffusion manifestation in electrodeposition of metal anodes

Metal anode-based battery systems have been deemed indispensable towards energy storage renaissance engendering extensive research into strategies countering dendritic growth of metal electrodeposition. Fundamentally, the morphological evolution of a material is uniquely characterized by the heights of its self-diffusion barrier across multiple pathways. Herein, based on a coarse-grained kinetic Monte Carlo method, we derive insights into the nucleation and growth of metallic electrodeposits in liquid electrolytes, governed by surface self-diffusion characteristics cognizant of the diverse diffusion routes including terrace, away from step and interlayer pathways. We deconvolve the roles played by each of these surface diffusion mechanisms in conjunction with the electrochemical reaction rate on the deposition morphology regime (film vs. mossy vs. fractal). We identify interlayer diffusion as the predominant morphology-determining mechanism; dendrite-free deposition even at moderate current rates constrains this diffusion barrier to an upper limit. Additionally, we highlight subtle features amidst the realm of the morphological growth assortment that connect to the cell's electrochemical performance. Finally, we delineate morphological features of Li, Na, Mg and Al based on their respective surface diffusion barriers and applied overpotentials, and provide a baseline for the interpretation of experimental observations. This fundamental study sheds light on the mesoscale underpinnings of morphological variances in mono-valent and multi-valent metal electrodeposition.

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

Thin Film Electrodes for Anodic Stripping Voltammetry: A Mini-Review

Anodic stripping voltammetry (ASV) is a powerful electrochemical analytical technique that allows for the detection and quantification of a variety of metal ion species at very low concentrations in aqueous media. While early, traditional ASV measurements relied on macroscopic electrodes like Hg drop electrodes to provide surfaces suitable for plating/stripping, more recent work on the technique has replaced these electrodes with thin film metal electrodes generated in situ . Such electrodes are plated alongside the analyte species onto the surface of a primary electrode, producing a composite metal electrode from which the analyte(s) can then be stripped, identified, and quantified. In this minireview, we will explore the development and use of these unique electrodes in a variety of different applications. A number of metals (e.g., Hg, Bi, Sn, etc.) have shown promise as thin film ASV electrodes in both acidic and alkaline media, and frequently multiple metals in addition to the analyte of interest are deposited together to optimize the plating/stripping behavior, improving sensitivity. Due to the relatively simple nature of the measurement and its suitability for a wide range of pH, it has been used broadly: To measure toxic metals in the environment, characterize battery materials, and enable biological assays, among other applications. We will discuss these applications in greater detail, as well as provide perspective on future development and uses of these thin film electrodes in ASV measurements.

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

An automated cluster surface scanning method for exploring reaction paths on metal-cluster surfaces

Metal-cluster surfaces present a wide variety of unique coordination environments. This complexity makes it difficult to manually probe the surface reactivity of such clusters. Here, we present a simple and automated method to systematically discover reaction pathways on cluster surfaces, based on the automated cluster surface scanning (ACSS) technique for mapping out potential energy surfaces. We showcase our method on 55-atom icosahedral Cu and Ag clusters, where we determine the activation energies of four elementary steps common in heterogeneous catalysis – hydrogen recombination (H* + H* → H 2 * + *), oxygen recombination (O* + O* → O 2 * + *), water formation (OH* + H* → H 2 O* + *), and CO oxidation (CO* + O* → CO 2 * + *) – with density functional theory calculations (DFT-PBE + D3). We show that the ACSS method requires significantly less human effort than the established manually performed climbing-image nudged elastic band (MP + CI-NEB) technique and locates transition states with comparable accuracy (root-mean-squared error of 0.10 eV) and similar computational cost. Rigorous sampling of the potential energy surface with the ACSS method allows one to locate all lowest-energy reaction pathways obtained via the MP+CI-NEB approach, as well as alternative pathways that one may have missed with the MP+CI-NEB approach due to the many possible pathways available on these clusters. The accuracy and efficiency afforded by the ACSS method could enable high-throughput exploration of the diverse reactivity of metal clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Transition metal carbides and nitrides as catalysts for thermochemical reactions

Transition metal carbides and nitrides (TMCs and TMNs) have attracted much attention due to their unique physical and chemical properties brought by the incorporation of interstitial carbon and nitrogen into the crystal lattice of the parent metals. Recent advances in utilizing TMCs and TMNs have revealed their intriguing catalytic properties in many industrially important reactions, including heteroatom removal, CO 2 activation, alcohol reforming, and water–gas shift reactions. The promising activity, selectivity, and stability of TMCs and TMNs, either as catalysts or as supports for other metals, are often attributed to their strong interactions with the adsorbates, tunable surface properties, as well as the synergy with supported metals. This review summarizes the synthesis and characterization of TMC and TMN model surfaces and powder catalysts, and uses several case studies to demonstrate their unique catalytic properties in these important reactions. Finally, a discussion is also provided regarding the challenges and opportunities associated with the utilization of TMCs and TMNs in thermocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A New Method for Polishing Laminated Dissimilar Metals

Here, this paper presents a novel method for preparing metallographic samples of laminated dissimilar metals, specifically a layered structure of zirconium (Zr), vanadium (V), and tungsten (W), which pose a challenge due to their differing crystal structures and hardness levels. The work was motivated by the need to develop a cladding for tungsten targets in spallation neutron sources, where a zirconium face is applied over an interlayer of either vanadium or titanium to prevent the formation of brittle intermetallic compounds such as ZrW 2 . Traditional polishing techniques prove inadequate because each constituent metal requires a different polishing approach based on its unique material properties. The methodology outlined includes a sequential process involving conductive epoxy mounting, successive grinding and polishing with specific abrasives, and a final chemical-mechanical polish using a colloidal silica-based solution. Optical microscopy confirmed that this multi-step process successfully produced scratch-free surfaces and minimized surface relief across the different metal interfaces. Although developed for refractory metals, this approach shows promise for other layered structures comprised of transition metals, offering a meticulous yet effective technique for high-quality metallographic sample preparation.

Newberry, Daniel [Oak Ridge National Laboratory (O↗