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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Deconvolution of metal apportionment in bulk metal-organic frameworks

We report a general route to decipher the apportionment of metal ions in bulk metal-organic frameworks (MOFs) by solid-state nuclear magnetic resonance spectroscopy. We demonstrate this route in Mg 1-x Ni x -MOF-74, where we uncover all eight possible atomic-scale Mg/Ni arrangements through identification and quantification of the distinct chemical environments of 13 C-labeled carboxylates as a function of the Ni content. Here, we use magnetic susceptibility, bond pathway, and density functional theory calculations to identify local metal bonding configurations. The results refute the notion of random apportionment from solution synthesis; rather, we reveal that only two of eight Mg/Ni arrangements are preferred in the Ni-incorporated MOFs. These preferred structural arrangements manifest themselves in macroscopic adsorption phenomena as illustrated by CO/CO 2 breakthrough curves. We envision that this nondestructive methodology can be further applied to analyze bulk assembly of other mixed-metal MOFs, greatly extending the knowledge on structure-property relationships of MOFs and their derived materials.

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

Anomalous absorption of electromagnetic waves by 2D transition metal carbonitride Ti 3 CNT x (MXene)

Lightweight, ultrathin, and flexible electromagnetic interference (EMI) shielding materials are needed to protect electronic circuits and portable telecommunication devices and to eliminate cross-talk between devices and device components. Here, we show that a two-dimensional (2D) transition metal carbonitride, Ti 3 CNT x MXene, with a moderate electrical conductivity, provides a higher shielding effectiveness compared with more conductive Ti 3 C 2 T x or metal foils of the same thickness. This exceptional shielding performance of Ti 3 CNT x was achieved by thermal annealing and is attributed to an anomalously high absorption of electromagnetic waves in its layered, metamaterial-like structure. These results provide guidance for designing advanced EMI shielding materials but also highlight the need for exploring fundamental mechanisms behind interaction of electromagnetic waves with 2D materials.

Science & Technology - Other Topics↗
DOE OSTI2021

Spatiotemporal characterization of the field-induced insulator-to-metal transition

Watching a metal filament grow Resistive switching is a process in which the electrical resistance of a sample changes abruptly in response to a voltage pulse, often by orders of magnitude. This process is at the heart of many neuromorphic computing approaches but visualizing it in both space and time is tricky. del Valle et al . monitored the resistive switching in three different vanadium oxide compounds by measuring time- and space-resolved optical reflectivity (see the Perspective by Hilgenkamp and Gao). A characteristic conducting filament was quickly nucleated on the inhomogeneities in the sample and then propagated due to Joule heating. —JS

Science & Technology - Other Topics↗
DOE OSTI2020

Metal-containing photopolymer resins generated by reduction of dissolved metal salts

According to one embodiment, a three-dimensional structure includes: at least one photopolymer having at least one metal dispersed throughout at least portions of a bulk of the structure. The structure is characterized by features having a horizontal and/or vertical feature resolution in a range from several hundred nanometers to several hundred microns. The portions of the bulk throughout which metal is dispersed may optionally be selectively determined. In more embodiments, the structure may have electroless plated metal formed on surfaces thereof, alternatively or in addition to the metal dispersed throughout the bulk of the structure. The electroless plating may be achieved without the use of a surface activation bath. Corresponding methods for forming various embodiments of such three dimensional structures are also disclosed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Methods of sheet metal production and sheet metal products produced thereby

Processes for producing sheet metal products by machining a solid metal body with a cutting tool in a single step to continuously produce a continuous bulk form from material obtained from the solid metal body, and without performing a hot rolling operation thereon, cold rolling the continuous bulk form to produce a sheet metal product. The machining step is a large-strain machining process capable of being directly performed on an as-cast ingot or other solid body to produce a continuous intermediate product that can be directly cold rolled without any intervening hot rolling operation, and optionally without homogenization or annealing.

Trumble, Kevin Paul↗
DOE OSTI2020

Solvothermal synthesis and solid-state characterization of metal-metal bonded tetracarboxylatoditechnetium(II,III) polymers

Investigations of solvothermal reactions with pertechnetate, [TcO 4 ] - , have produced four new low-valent Tc extended metal atom chain (EMAC) complexes with multiple metal-metal bonds. The thermal reaction of potassium pertechnetate with glacial acetic acid, under in-situ hydrogen production from the decomposition of sodium borohydride, yields purple elongated crystals determined to be tetraacetato ditechnetium (II,III) acetate (1), [Tc 2 (O 2 CCH 3 ) 4 (μ-O 2 CCH 3 ] n . Compound 1 was characterized by single crystal X-ray diffraction and its magnetic properties recorded between 10 and 300 K. Single crystal X-ray diffraction analysis of 1 indicates the Tc 2 +5 tetraacetato unit is linked by the carboxylate oxygens of the bridging acetate, similar to known chloride and bromide linkage polymers of composition [Tc 2 (μ-O 2 CCH 3 ) 4 Cl] n , and [Tc 2 (μ-O 2 CCH 3 ) 4 Br] n . Here, using the same synthetic method three similar compounds have been synthesized from propionic, benzoic and pivalic acid.

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

An Exceptionally Stable Metal–Organic Framework Constructed from Chelate-Based Metal–Organic Polyhedra

In this paper, we report the rational design and synthesis of a new, water-stable metal-organic framework (MOF), Fe-HAF-1, constructed from supramolecular, Fe3+-hydroxamate-based polyhedra with mononuclear metal nodes. Owing to its chelate-based con-struction, Fe-HAF-1 displays exceptional chemical stability in organic and aqueous solvents over a wide pH range (pH 1-14), including in the presence of 5 M NaOH. Despite the charge-neutrality of the Fe 3+ -tris(hydroxamate) centers, Fe-HAF-1 crystals are negatively charged above pH 4. This unex-pected property is attributed to the formation of defects during crystallization that results in uncoordinated hydroxamate ligands or hydroxide-coordinated Fe centers. The anionic na-ture of Fe-HAF-1 crystals enables selective adsorption of pos-itively charged ions in aqueous solution, resulting in efficient separation of organic dyes and other charged species in a size-selective fashion. Fe-HAF-1 presents a new addition to a small group of chelate-based MOFs and provides a rare framework whose 3D connectivity is exclusively formed by metal-hydroxamate coordination.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spin-orbit-proximitized ferromagnetic metal by monolayer transition metal dichalcogenide: Atlas of spectral functions, spin textures, and spin-orbit torques in Co/MoSe 2 , Co/WSe 2 and Co/TaSe 2 heterostructures

In this work, the heterostructures composed of an ultrathin ferromagnetic metal (FM) and a material hosting strong spin-orbit (SO) coupling are the principal resource for SO torque and spin-to-charge conversion nonequilibrium effects in spintronics. The key quantity in theoretical description of these effects is nonequilibrium spin density, which can appear on any monolayer of the heterostructure through which the current is flowing as long as the monolayer bands are affected by the native or proximity induced SO coupling. Here we demonstrate how hybridization of wave functions of Co layer and a monolayer of transition metal dichalcogenides (TMDs)—such as semiconducting MoSe 2 and WSe 2 or metallic TaSe 2 —can lead to dramatic transmutation of electronic and spin structure of Co within some distance away from its interface with TMD, when compared to the bulk of Co or its surface in contact with a vacuum. This is due to proximity induced SO splitting of Co bands encoded in the spectral functions and spin textures on its monolayers, which we obtain using noncollinear density functional theory (ncDFT) combined with equilibrium Green function (GF) calculations. In fact, SO splitting is present due to structural inversion asymmetry of the bilayer—i.e., just the presence of the interface—even if SO coupling within TMD monolayer is artificially switched off in ncDFT calculations. However, switching it on makes the effects associated with proximity SO coupling within Co layer about five times larger. Injecting spin-unpolarized charge current through SO-proximitized monolayers of Co generates nonequilibrium spin density over them, so that its cross product with the magnetization of Co determines SO torque. The SO torque computed via first-principles quantum transport methodology, which combines ncDFT with nonequilibrium GF calculations, can be used as the screening parameter to identify optimal combination of materials and their interfaces for applications in spintronics. In particular, we identify heterostructure two-monolayer-Co/monolayer-WSe 2 as the most optimal one, at least in the clean limit.

2-dimensional systems↗
DOE OSTI2022

Demonstration of Spectral Selectivity of Efficient and Ultrafast GaN/AlGaN-Based Metal–Semiconductor–Metal Ultraviolet Photodiodes

Efficient and ultrafast (aluminum)-gallium-nitride-based metal-semiconductor-metal (Al x )Ga 1–x N ultraviolet photodiodes were implemented to investigate the spectral properties of GaN/AlGaN-based photodetectors. Al composition of the GaN templates were varied from 0-% to 30% to demonstrate the impact of Al mole fraction on the cutoff wavelength of these UV photodiodes. Asymmetric metal contact electrodes were fabricated to optimize the external quantum efficiency without compromising their ultrafast photoresponse. Here, the best performing devices exhibited a peak response of 4 V and an oscilloscope limited temporal pulse width of 61 ps at a 20-V bias with a peak spectral responsivity of 36.5 mA/W at 280 nm.

42 ENGINEERING↗
DOE OSTI2023

Metal-semiconductor-metal structured p-i-n GaN/AlGaN ultrafast detectors for deep-UV photodetection

We report the productive outcome of the design, fabrication, and testing of a new class of GaN/AlGaN-based ultrafast, sensitive photodiodes for deep-UV solar blind photodetection. Pt was employed as the interdigitated metal electrode to establish that while a Schottky contact was formed at the metal/semiconductor heterojunction, it was the quantum wells in the p-i-n vertical structure that produced the diode characteristics of the detectors. The metal–semiconductor–metal design retained its ultrafast property as expected in the p-i-n structure because the spacing between the interdigitated fingers was asymmetrically implemented to optimize the photogenerated carriers’ transit time from the quantum well to the external circuitry. Also, the vertical p-i-n structure provided its renowned efficient photocarrier generation, which was significantly enhanced by the delta quantum well architecture of the vertical epitaxial structure. The active area of the device was 300 μm × 300 μm with 5-μm finger width, and asymmetric electrode spacing of 2 μm, 3 μm, and 5 μm. Here, the best device had peak responsivity of 3.5 A/W under 262-nm illumination with full width half maximum of 337.2-ps and 37.5-ps rise times when biased with 20 V.

efficient↗
DOE OSTI2024

Developing Platinum-Group-Metal-Free Catalysts for Oxygen Reduction Reaction in Acid: Beyond the Single Metal Site

This project is to develop M (x) -N-C catalysts with dense multiple metal center (MMC) sites to meet the DOE 2025 activity target of 0.044 mA/cm 2 at 0.9 V IR-free ., as well as other goals such as durability. We have made important contributions to both catalyst development and fundamental understandings of the active sites in M-N-C catalysts in this project. We successfully made M (x) -N-C catalysts with some multiple metal center (MMC) sites by combining ionothermal carbonization with chemical vapor deposition (CVD). These catalysts, however, are not as active as the most active single-atom Fe-N-C catalysts made by the similar CVD process, owing likely to the low site density and the presence of inorganic Fe species such as iron carbides and nanoparticles. The most significant accomplishments we achieved in this project are: (1) we unraveled the formation pathway of Fe-N 4 sites during pyrolysis step-by-step and identified the trans-metalation mechanism, in collaboration with Deborah Myers and her colleagues at Argonne National Laboratory (ANL); (2) inspired by this finding, we pioneered the CVD synthesis of M-N-C catalysts (M = Mn, Fe, and Co), in which the Fe-N-C catalyst by CVD demonstrated an ORR activity of 33 mA/cm 2 at 0.9 V in H 2 -O 2 proton exchange membrane fuel cells (PEMFCs), very close to the ultimate goal of 35 mA/cm 2 of our project. This catalyst is the first Fe-N-C catalyst that contains only D1 sites without the D2 sites; whereas D1 and D2 sites have been always identified by Mossbauer in previous Fe-N-C catalysts. This finding helps to understand what the D1 and D2 sites are and their roles in catalyzing the ORR. (3) by improving the mass transport of the carbon matrix prior to the CVD process, the revised Fe-N-C catalyst made by CVD delivered a maximum power density of 0.53 W/cm 2 in H 2 -air PEMFCs. The improvement strategy was partly inspired by the computational modeling work by Adam Weber from LBNL, the Co-PI of this project, by developing, coding, and exercising a continuum level model of transport phenomena within a PGM-free catalyst layer. The model demonstrated that local resistances combined with limited site density of the PGM-free catalyst can result in limiting currents and poor polarization performance. The model also gave design guidance for impact of ECSA and overall catalyst-layer thickness. However, both Fe-N-C and Co-N-C catalysts developed by CVD showed poor durability in PEMFCS, in comparison with the traditional M-N-C catalysts synthesized via regular pyrolysis process. Consequently, we did not achieve the proposed durability targets. Despite so, we believe the FeNC-CVD catalysts with the poor durability and D1 sites only provides an excellent platform to understand the degradation mechanism of Fe-N-C in PEMFCs, the most important challenge in the development of M-N-C catalysts.

08 HYDROGEN↗
DOE OSTI2022

Persona of Transition Metal Ions in Solids: A Statistical Learning on Local Structures of Transition Metal Oxides

Abstract The local structure of a transition metal (TM) ion is a function of cation elements and valence states. More than that, in this work, by employing a trove of first‐principles data of TM oxides, the local structures of TM cations are statistically analyzed to extract detailed information about cation site preference, bond length, site structural distortion, and cation magnetization. It is found that cation radius alone poorly describes the local structure of a transition metal oxide, while the statistics of coordination number as well as the TMO bond length distribution, especially that of the 3d TMs, can provide comprehensive knowledge for understanding the behavior of TM elements. Based on these statistics, the interplay of site distortion due to the Jahn–Teller effect, cation site similarity, and a new set of ionic radii are all obtained to chart the “persona” of transition metal ions in solids.

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

PowderJet: Spherical metal powder production via multi-orifice droplet-on-demand metal jetting

Leading metal additive manufacturing techniques, such as laser powder bed fusion and directed energy deposition, rely on high-quality spherical metal powders. However, traditional powder production methods like gas atomization face limitations, including low in-spec yield, asphericity, and internal porosity. We introduce PowderJet, a powder production platform that uses electromagnetic pulses to eject liquid metal droplets from a multi-orifice nozzle. Unlike stochastic methods, PowderJet tightly controls powder size, distribution, and purity through a droplet-on-demand approach. We detail the system’s design, operation, and performance using a combined experimental and computational fluid dynamics (CFD) framework. Initial results with Al4008 and Cu110 alloys demonstrate successful production, yielding unsieved aluminum powder batches with a mean diameter of 200 µm and a narrow size distribution (15 µm standard deviation). The produced powders are highly spherical, achieving a roundness > 0.95. PowderJet operates with a small melt volume (3 mL) and supports continuous refilling, enabling production rates between 30 and 140 cm³/hr depending on jetting frequency, number of orifices and particle size. CFD simulations show that future systems could achieve rates exceeding 1000 cm³/hr for particle sizes as small as 40 µm. PowderJet’s high yield of in-spec powder makes it ideal for producing precious or hazardous materials that are inefficient to manufacture using conventional methods. This platform offers a scalable, precise, and efficient solution for producing high-quality powders tailored for advanced manufacturing applications.

Atomization↗
DOE OSTI2022

Leaching Model of Radionuclides in Metal-Organic Framework Particles

Metal-organic frameworks (MOFs) have been used to sequester radionuclides and seal them inside of porous scaffolds using postsynthetic modification procedures. Experiments show that certain Zr-MOF with different capping linkers significantly affects the radionuclide release kinetics. In this work, we developed a leaching model of radionuclides in Zr-MOF particles. The model assumes that uranyl species occupy two energetically favored sites: the metal node and the MOF pores. For a given overall concentration of uranyl species, the partitions of uranyl species at the metal nodes and within the pores are determined by their chemical potentials. The model also considers the effect of particle surface and concentration on chemical potentials and diffusivity. The effects of spatial and structural dependent chemical potentials and diffusivity as well as particle sizes on leaching kinetics are investigated with the model. Predicted and measured uranyl leaching kinetics in Zr-MOF particles under batch experiments are compared. The results demonstrate the model’s capability for exploring the mechanisms of leaching and provide guidance for material design.

Metal-Organic Framework, Diffusion, uranyl, Leachi↗
DOE OSTI2020

Ambient and High Pressure CuNiSb 2 : Metal-Ordered and Metal-Disordered NiAs-Type Derivative Pnictides

The mineral Zlatogorite, CuNiSb 2 , was synthesized in the laboratory for the first time by annealing elements at ambient pressure (CuNiSb 2 -AP). Rietveld refinement of synchrotron powder X-ray diffraction data indicates that CuNiSb 2 -AP crystallizes in the NiAs-derived structure ( P 3 m 1, #164) with Cu and Ni ordering. The structure consists of alternate NiSb 6 and CuSb 6 octahedral layers via face-sharing. The formation of such structure instead of metal disordered NiAs-type structure ( P 6 3 / mm c, #194) is validated by the lower energy of the ordered phase by first-principle calculations. Interatomic crystal orbital Hamilton population, electron localization function, and charge density analysis reveal strong Ni-Sb, Cu-Sb, and Cu-Ni bonding and long weak Sb-Sb interactions in CuNiSb 2 -AP. The magnetic measurement indicates that CuNiSb 2 -AP is Pauli paramagnetic. First-principle calculations and experimental electrical resistivity measurements reveal that CuNiSb 2 -AP is a metal. The low Seebeck coefficient and large thermal conductivity suggest that CuNiSb 2 is not a potential thermoelectric material. Single crystals were grown by chemical vapor transport. The high pressure sample (CuNiSb 2 -8 GPa) was prepared by pressing CuNiSb 2 -AP at 700 °C and 8 GPa. However, the structures of single crystal and CuNiSb 2 -8 GPa are best fit with a disordered metal structure in the P 3 m 1 space group, corroborated by transmission electron microscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗