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At least 109 records · Page 6

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DOE OSTI2023

Predicting the superconducting critical temperature in transition metal carbides and nitrides using machine learning

Transition metal carbides and nitrides have unique mechanical and chemical characteristics. At low temperatures many of them also exhibit superconductivity, which can be controlled by substitutions into both the transition metal and carbon/nitrogen sites. To investigate the factors governing the superconducting state, we apply machine learning methods. Here we collected a dataset containing 147 materials, which was used to create a pipeline for predicting their superconducting critical temperature. When this pipeline is applied to a randomly selected test set, it shows a good performance, with of 0.82 and RMSE of 1.9 K. To explore the limits of the machine learning approach, we also use it to predict entire substitution series within the dataset. This represents a realistic test for the predictive models, which can be extremely useful when applied to new substitutions in materials systems. The performance of the pipeline in this case is much more uneven, with good predictions for some series, while for others the model shows minimal predictive power. We discuss possible reasons for these results, as well as methods to estimate the performance of machine learning on new substitution series.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Functional CeO x nanoglues for robust atomically dispersed catalysts

Single-atom catalysts make exceptionally efficient use of expensive noble metals and can bring out unique properties. However, applications are usually compromised by limited catalyst stability, which is due to sintering. Although sintering can be suppressed by anchoring the metal atoms to oxide supports, strong metal–oxygen interactions often leave too few metal sites available for reactant binding and catalysis, and when exposed to reducing conditions at sufficiently high temperatures, even oxide-anchored single-atom catalysts eventually sinter. Here we show that the beneficial effects of anchoring can be enhanced by confining the atomically dispersed metal atoms on oxide nanoclusters or ‘nanoglues’, which themselves are dispersed and immobilized on a robust, high-surface-area support. We demonstrate the strategy by grafting isolated and defective CeO x nanoglue islands onto high-surface-area SiO 2 ; the nanoglue islands then each host on average one Pt atom. Further, we find that the Pt atoms remain dispersed under both oxidizing and reducing environments at high temperatures, and that the activated catalyst exhibits markedly increased activity for CO oxidation. We attribute the improved stability under reducing conditions to the support structure and the much stronger affinity of Pt atoms for CeO x than for SiO 2 , which ensures the Pt atoms can move but remain confined to their respective nanoglue islands. The strategy of using functional nanoglues to confine atomically dispersed metals and simultaneously enhance their reactivity is general, and we anticipate that it will take single-atom catalysts a step closer to practical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

High-throughput dataset of impurity adsorption on common catalysts in biomass upgrading applications

Abstract An extensive dataset consisting of adsorption energies of pernicious impurities present in biomass upgrading processes on common catalysts and support materials has been generated. This work aims to inform catalyst and process development for the conversion of biomass-derived feedstocks to fuels and chemicals. A high-throughput workflow was developed to execute density functional theory calculations for a diverse set of atomic (Al, B, Ca, Cl, Fe, K, Mg, Mn, N, Na, P, S, Si, Zn) and molecular (COS, H 2 S, HCl, HCN, K 2 O, KCl, NH 3 ) species on 35 unique surfaces for transition-metal (Ag, Au, Co, Cu, Fe, Ir, Ni, Pd, Pt, Re, Rh, Ru) and metal-oxide (Al 2 O 3 , MgO, anatase-TiO 2 , rutile-TiO 2 , ZnO, ZrO 2 ) catalysts and supports. Approximately 3,000 unique adsorption geometries and corresponding adsorption energies were obtained.

09 BIOMASS FUELS↗

DOE OSTI2021

New Extrusion Method is Taking ShAPE

PNNL’s patented Shear Assisted Processing and Extrusion (ShAPE™) includes a novel extrusion machine, tooling, and associated processing techniques that delivers high-performance metal alloys for a wide range of market needs. ShAPE is a technique for manufacturing wire, bar, and tubular extrusions with unprecedented properties and manufacturing advantages compared to conventional extrusion. In a single step, ShAPE extrudes metal powder, flake, chip, and ingot directly into products with properties that cannot be achieved by conventional means. ShAPE delivers better products, because it uniquely mixes and deforms the metal feedstocks in their solid form without melting them, dramatically improving product properties and the energy efficiency of production.

Joshi, Vineet V.↗

DOE OSTI2025

Single Metal Atom Catalysts Prepared by Diluted Atomic Layer Deposition

The scalable and facile preparation of single-atom catalysts remains a critical challenge. Here, in this study, we introduce diluted atomic layer deposition (DALD), a unique approach for synthesizing supported metal catalysts with precisely tunable loadings. Unlike conventional metal deposition by ALD which uses pure metal precursors, DALD employs a diluted precursor mixture, combining organometallic precursors with the corresponding free ligand in controlled ratios. The method enables precise control over metal loadings, allowing the synthesis of structures ranging from nanoparticles to isolated single atoms, as exemplified by Ir, Rh, and Pt on high-surface-area γ-Al 2 O 3 . With its inherent simplicity and exceptional efficiency in metal precursor utilization, DALD represents a highly scalable strategy, unlocking opportunities for integrating single-atom catalysts into industrial processes.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Universal behavior of the bosonic metallic ground state in a two-dimensional superconductor

Anomalous metallic behavior, marked by a saturating finite resistivity much lower than the Drude estimate, has been observed in a wide range of two-dimensional superconductors. Utilizing the electrostatically gated LaAlO 3 /SrTiO 3 interface as a versatile platform for superconductor-metal quantum phase transitions, we probe variations in the gate, magnetic field, and temperature to construct a phase diagram crossing from superconductor, anomalous metal, vortex liquid, to the Drude metal state, combining longitudinal and Hall resistivity measurements. We find that the anomalous metal phases induced by gating and magnetic field, although differing in symmetry, are connected in the phase diagram and exhibit similar magnetic field response approaching zero temperature. Namely, within a finite regime of the anomalous metal state, the longitudinal resistivity linearly depends on the field while the Hall resistivity diminishes, indicating an emergent particle-hole symmetry. The universal behavior highlights the uniqueness of the quantum bosonic metallic state, distinct from bosonic insulators and vortex liquids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Monolayer Films of Binary Metal Oxide Nanoparticles for Carbon Nanotube Synthesis

Binary metal oxide nanoparticles (biMO-NPs) combining transition and main-group metals with well-organized atomic architectures have unique potential as robust and economical heterogeneous catalysts. Herein, metal oxide nanoparticles (CoAlxOy) using cobalt and aluminum were synthesized, and their structure, morphology, and chemical composition were investigated using various characterization techniques. The biMO-NPs, which had a Gaussian-type size distribution (∼6 nm), were assembled on plain silicon substrates modified chemically with linker molecules bearing suitable end groups. Surface analysis revealed an ordered, uniform, close-packed arrangement of biMO-NPs forming a monolayer architecture with nanoscale thickness (∼12 nm), high surface uniformity, and negligible defects. The nanoparticle monolayer film (NP-MF) was employed as a catalyst to grow carbon nanotube (CNT) forests via the thermal chemical vapor deposition (CVD) method, similar to those grown from catalyst thin films deposited by physical vapor deposition. Structural characterization confirmed the growth of a dense, uniform, high-quality vertically aligned carbon nanotube (VA-CNT) forest with a length of ∼125 µm, which is comparable to the VA-CNTs grown from expensive thin films. Thus, CNT growth was successfully catalyzed by the biMO-NPs, highlighting a simple and inexpensive alternative for catalyst deposition. In this innovative wet-chemistry approach, the catalyst and catalyst support are combined within a single nanoparticle before NP-MF assembly. Interestingly, this approach provides a scalable and cost-effective pathway for CNT growth, eliminating the need for expensive thin deposition techniques.

Regmi, Bishow [University of Cincinnati]↗

DOE OSTI2022

Application of Liquid Metals in Nano Particles and Vitrimers (Summer Quarter Report)

The melting points of pure elemental metals can be decreased by forming liquid metal alloys at the eutectic point composition. Utilizing this unique characteristic, the desirable properties of electron rich metals can be incorporated into new materials and applications. Liquid metals can be made into nanoparticles (LMNP), allowing for increased surface areas of a highly tunable and functional metal oxide skins. Careful characterization is important for understanding LMNP with many methods available to not only investigate size and distribution, but also surface chemistries. This is a review article written to fulfill the UO KCGIP Masters Program requirements.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Oxidative Dehydrogenation of Propane to Propylene with Soft Oxidants via Heterogeneous Catalysis

Oxidative dehydrogenation of propane to propylene can be achieved using conventional, oxygen-assisted dehydrogenation of propane (O 2 –ODHP) or via the use of soft oxidants, such as CO 2 , N 2 O, S-containing compounds, and halogens/halides. The major roles of soft oxidants include inhibiting overoxidation and improving propylene selectivity, which are considered to be current challenges in O 2 -assisted dehydrogenation. For both CO 2 – and N 2 O–ODHP reactions, significant efforts have been devoted to developing redox-active (e.g., chromium, vanadate, iron, etc.), nonredox-type main group metal oxide (e.g., group IIIA, gallium), and other transition metal/metal oxide catalysts (e.g., molybdenum, palladium platinum, rhodium, ruthenium, etc.), as well as zeolite-based catalysts with adjustable acid–base properties, unique pore structures, and topologies. Metal sulfides have shown promising performance in DHP, whereas the development of suitable catalysts has lagged for SO 2 - or S-assisted ODHP. Recently, significant efforts have been focused on homogeneous and heterogeneous ODHP using halogens (e.g., Br 2 , I 2 , Cl 2 , etc.) and hydrogen halides (e.g., HCl and HBr) for the development of facile processes for C 3 H 6 synthesis. This work aims to provide a critical, comprehensive review of recent advances in oxidative dehydrogenation of propane with these soft oxidants, especially highlighting the current state of understanding of the following factors: (i) relationships between composition, structure, and catalytic performance, (ii) effects of the support, acidity, and promoters, (iii) reaction pathway and mechanistic insights, and (iv) the various roles of soft oxidants. Theoretical and computational insights toward understanding reaction mechanisms and catalyst design principles are also covered. Future research opportunities are discussed in terms of catalyst design and synthesis, deactivation and regeneration, reaction mechanisms, and alternative approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

On the inconsistency of [C/Fe] abundances and the fractions of carbon-enhanced metal-poor stars among various stellar surveys

Carbon-enhanced metal-poor (CEMP) stars are a unique resource for Galactic archaeology because they probe the properties of the First Stars, early chemical evolution, and binary interactions at very low metallicity. Comparing the fractions and properties of CEMP stars in different Galactic environments can provide us with unique insights into the formation and evolution of the Milky Way halo and its building blocks. In this work, we investigate whether directly comparing fractions of CEMP stars from different literature samples of very metal-poor [Fe/H] < -2.0 stars is valid. We compiled published CEMP fractions and samples of Galactic halo stars from the past 25 years, and find that they are not all consistent with each other. Focusing on giant stars, we find significant differences between various surveys when comparing their trends of [Fe/H] versus [C/Fe] and their distributions of CEMP stars. To test the role of the analysis pipelines for low-resolution spectroscopic samples, we re-analysed giant stars from various surveys with the sspp and ferre pipelines. We found systematic differences in [C/Fe] of ~0.1-0.4 dex, partly independent of degeneracies with the stellar atmospheric parameters. These systematics are likely due to the different pipeline approaches, different assumptions in the employed synthetic grids, and/or the comparison of different evolutionary phases. We conclude that current biases in (the analysis of) very metal-poor samples limit the conclusions one can draw from comparing different surveys. We provide some recommendations and suggestions that will hopefully aid the community to unlock the full potential of CEMP stars for Galactic archaeology.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Frequency shifts in the electron paramagnetic resonance spectrum of 39 K due to spin-exchange collisions with polarized 3 He and precise 3 He polarimetry

The Zeeman splittings and electron paramagnetic resonance frequencies of alkali-metal atoms are shifted in the presence of a polarized noble gas. For a spherical geometry, the shift is enhanced over what is expected classically by a dimensionless atomic parameter 𝜅 0 that is unique to each alkali-metal-atom–noble-gas pair. Here, we present a precise measurement of 𝜅 0 for the 39 K − 3 He system with a relative accuracy of better than 1%. A critical component of achieving subpercent accuracy involved characterizing the shape of our samples using both MRI and CT medical-imaging techniques. The parameter 𝜅 0 plays an important role in establishing the absolute polarization of 3 He in a variety of contexts, including polarized targets for electron-scattering experiments and MRI of the gas space of the lungs. Our measurement more than doubles the accuracy possible when using 𝜅 0 for polarimetry purposes. Just as important, the work presented here represents a direct measurement of 𝜅 0 for the 39 K − 3 He system; previous values for 𝜅 0 in the 39 K − 3 He system relied on a chain of measurements that were benchmarked by previous measurements of 𝜅 0 in the Rb- 3 He system.

Zeeman effect↗

DOE OSTI2024

Complex polycation redox material interfaced with renewable porous carbon for asymmetric supercapacitors

Mixed polycation transition metal ferrites are known to exhibit unique and superior characteristics for structural, electrical, magnetic, and optical applications. Although a few binary transition metal ferrites are found to be suitable for electrochemical energy storage application, ternary transition metal ferrites are not investigated for asymmetric supercapacitors (ASCs). Mixed polycation oxides are expected to have increased active sites that can facilitate proton and electron transfer impacting the redox reactions. Specific crystal structure and associated lattice parameters as well as surface and morphological characteristics can also influence the energy storage properties. This study for the first time reports a novel complex polycation redox material, (Cu p Mn q Zn r ) x Fe y O z and renewable pinewood (PW) derived porous carbon (POC) as electrodes for ASC. Both (Cu p Mn q Zn r ) x Fe y O z and PW-POC are subjected to electrochemical characterization and used in ASC configuration with aqueous KOH electrolyte. It is anticipated that the Faradaic characteristics of (Cu p Mn q Zn r ) x Fe y O z will make it to serve as a cathode while PW-POC with capacitive behavior will act as anode in ASCs. Relatively higher specific capacitance of > 200 F/g is observed for the (Cu p Mn q Zn r ) x Fe y O z reference electrode and fabricated ASCs. Capacitance retention rate is tested in 10,000 cycles for the working electrodes whereas for ASC, the stability tests are performed over 100 charging-discharging cycles exhibiting relatively higher capacitance retention. (Cu p Mn q Zn r ) x Fe y O z appears to be a promising material for a supercapacitor.

(CupMnqZnr)xFeyOz↗

DOE OSTI2023

Haldane topological spin-1 chains in a planar metal-organic framework

Haldane topological materials contain unique antiferromagnetic chains with symmetry-protected energy gaps. Such materials have potential applications in spintronics and future quantum computers. Haldane topological solids typically consist of spin-1 chains embedded in extended three-dimensional (3D) crystal structures. Here, we demonstrate that [Ni(μ-4,4'-bipyridine)(μ-oxalate)] n (NiBO) instead adopts a two-dimensional (2D) metal-organic framework (MOF) structure of Ni 2+ spin-1 chains weakly linked by 4,4'-bipyridine. NiBO exhibits Haldane topological properties with a gap between the singlet ground state and the triplet excited state. The latter is split by weak axial and rhombic anisotropies. Several experimental probes, including single-crystal X-ray diffraction, variable-temperature powder neutron diffraction (VT-PND), VT inelastic neutron scattering (VT-INS), DC susceptibility and specific heat measurements, high-field electron spin resonance, and unbiased quantum Monte Carlo simulations, provide a detailed, comprehensive characterization of NiBO. Vibrational (also known as phonon) properties of NiBO have been probed by INS and density-functional theory (DFT) calculations, indicating the absence of phonons near magnetic excitations in NiBO, suppressing spin-phonon coupling. The work here demonstrates that NiBO is indeed a rare 2D-MOF Haldane topological material.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Exploratory Studies of Mechanical Properties, Residual Stress, and Grain Evolution at the Local Regions near Pores in Additively Manufactured Metals

Directed energy deposition (DED) is gaining widespread acceptance in various industrial applications since its unique manufacturing features allow the DED to print metallic parts with very complex geometries. However, DED inevitably generates a lot of internal pores which can limit the widespread applications of the DED technique. The current studies on DED porosity are mostly focused on analyzing pores’ bulk-scale influences on mechanical properties and performances. Since DED pores have a micro-scale existence, with dimensions ranging from a few microns to several hundred microns, it is fundamental to explore the pores’ influences on the micro-scale, including local mechanical properties, residual stress, and grains near pores. However, this important research direction has been neglected. The objective of this work is to fill the above gap in DED porosity research and acquire a fundamental understanding of the role of porosity on a microscopic scale. The authors used nanoindentation approaches to investigate internal pores’ effects on mechanical properties and residual stress in local regions surrounding the pores. In addition, the grains near pores were observed through EBSD, and simulated with the Kinetic Monte Carlo model. The research findings can be provided for DED researchers and industrial practitioners as technical guidance. Most importantly, the research results can work as a good reference for tracing the source of bulk-scale mechanical performances and properties of DED parts with internal pores.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Dual Optical Hyperbolicity of PdCoO 2 and PdCrO 2 Delafossite Single Crystals

Hyperbolic materials exhibit a very peculiar optical anisotropy with simultaneously different signs of the dielectric tensor components. This anisotropy allows the propagation of exotic surface-wave excitations like hyperbolic phonons and plasmon polaritons. While hyperbolic materials hold promise for applications in subwavelength photonics and enhanced light-matter interactions, their natural occurrence is limited to a few materials, often accompanied by significant dielectric losses and limited hyperbolic spectral bandwidth. Focusing on PdCoO 2 and PdCrO 2 delafossite transition-metal oxides, in this paper unique dual hyperbolic regimes are demonstrated:: one localized around a phonon absorption in the mid-infrared spectral region, and the other extending into the visible range. Both hyperbolic regimes show exceptional properties including low dissipation and high hyperbolic quality factors. These results pave the way for innovative applications of delafossite layered metals in subwavelength photonics, imaging, and sensing.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Isolation of a Terminal Cobalt Nitride in a Metal–Organic Framework

Transition metal nitrides are reactive intermediates in biological and industrial processes. Chemists have synthesized molecular model complexes of such reactive species to understand their function and electronic requirements for new applications. However, molecular chemistry can suffer from intra- and intermolecular decomposition pathways, which preclude further discovery of unknown reactive species. Metal-organic frameworks offer an opportunity for creating long-lived forms of such species with the vacuum of the pore suppressing degradation while simultaneously enabling substrate access for controlled reactivity studies. Here, in this study, we report the characterization of an elusive terminal cobalt nitride species generated through photolysis or thermolysis of a site-isolated cobalt azide within the evacuated metal-organic framework CoN 3 -MFU-4l. The first crystal structure of such a species is presented, with vibrational, X-ray absorption, and electron paramagnetic resonance spectroscopies providing further direct evidence for its formation while elucidating its electronic structure. The system additionally enables subsequent reactivity studies with selected substrates, revealing a unique ambiphilic behavior for a metal nitride species.

Börgel, Jonas [University of California, Berkeley,↗

DOE OSTI2024

Assessment of wafer scale MoS 2 atomic layers grown by metal–organic chemical vapor deposition using organo-metal, organo-sulfide, and H 2 S precursors

Transition Metal Dichalcogenides (TMDs) are a unique class of materials that exhibit attractive electrical and optical properties which have generated significant interest for applications in microelectronics, optoelectronics, energy storage, and sensing. Considering the potential of these materials to impact such applications, it is crucial to develop a reliable and scalable synthesis process that is compatible with modern industrial manufacturing methods. Metal–organic chemical vapor deposition (MOCVD) offers an ideal solution to produce TMDs, due to its compatibility with large-scale production, precise layer control, and high material purity. Optimization of MOCVD protocols is necessary for effective TMD synthesis and integration into mainstream technologies. Additionally, improvements in metrology are necessary to measure the quality of the fabricated samples more accurately. In this work, we study MOCVD of wafer-scale molybdenum disulfide (MoS 2 ) utilizing two common chalcogen precursors, H 2 S and DTBS. We then develop a metrology platform for wafer scale samples quality assessment. For this, the coalesced films were characterized using Raman spectroscopy, atomic force microscopy, transmission electron microscopy, X-ray photoelectron spectroscopy, and Kelvin probe force microscopy. We then correlate the structural analysis of these grown films with electrical performance by using aerosol jet printing to fabricate van der Pauw test structures and assess sheet resistance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Magnetic electron collimation in three-dimensional semi-metals

While electrons moving perpendicular to a magnetic field are confined to cyclotron orbits, they can move freely parallel to the field. This simple fact leads to complex current flow in clean, low carrier density semi-metals, such as long-ranged current jets forming along the magnetic field when currents pass through point-like constrictions. Occurring accidentally at imperfect current injection contacts, the phenomenon of "current jetting" plagues the research of longitudinal magneto-resistance, which is particularly important in topological conductors. Here we demonstrate the controlled generation of tightly focused electron beams in a new class of micro-devices machined from crystals of the Dirac semi-metal Cd 3 As 2 . The current beams can be guided by tilting a magnetic field and their range tuned by the field strength. Finite element simulations quantitatively capture the voltage induced at faraway contacts when the beams are steered towards them, supporting the picture of controlled electron jets. These experiments demonstrate direct control over the highly non-local signal propagation unique to 3D semi-metals in the current jetting regime, and may lead to applications akin to electron optics in free space.

36 MATERIALS SCIENCE↗