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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 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Enhanced Activity in Layered Metal-Oxide-Based Oxygen Evolution Catalysts by Layer-by-Layer Modulation of Metal-Ion Identity

Few-layered potassium nickel and cobalt oxides show drastic differences in catalytic activity based on metal ion preorganization. Uniform compositions [(CoO 2 /K) 6 or (NiO 2 /K) 6 ] show limited activity, while homogeneously mixed-metal cobalt/nickel oxides [(Co n Ni (1–n) O 2 /K) 6 ] display moderate improvement. However, a layer-by-layer arrangement of alternating cobalt and nickel oxide sheets [e.g., (CoO 2 /K/NiO 2 /K)] provides superior catalytic performance, reducing the oxygen evolution overpotential by ∼200–400 mV. Density functional theory simulations provide an illustration of the electronic properties (density of states and localization of orbitals) that promote catalysis in the layer-segregated materials over those of homogeneous composition. This study reveals that atomic preorganization of metal ions within layered catalysts plays a more crucial role than the overall metal composition in enhancing catalytic efficiency for oxygen evolution.

catalysts↗
DOE OSTI2020

On the use of charged particles to characterize precipitation in irradiated reactor pressure vessel steels with a wide range of compositions

Nuclear reactor lifetimes may be limited by nano-scale Cu-Mn-Ni-Si precipitates (CRPs and MNSPs) that form under neutron irradiation (NI) of pressure vessel (RPV) steels, resulting in hardening and ductile to brittle transition temperature increases (embrittlement). Physical models of embrittlement must be based on characterization of precipitation as a function of the combination of metallurgical and irradiation variables. Here we focus on rapid and convenient charged particle irradiations (CPI) to both: a) compare to precipitates formed in NI; and, b) use CPI to efficiently explore precipitation in steels with a very wide range of compositions. Atom probe tomography (APT) comparisons show NI and CPI for similar bulk steel solute contents yield nearly the same precipitate compositions, albeit with some differences in their number density, size and volume fraction (f) dose (dpa) dependence. Yet, the overall precipitate evolutions are very similar. Advanced high Ni (>3 wt%) RPV steels, with superior unirradiated properties, were also investigated at high CPI dpa. For typical Mn contents, MNSPs have Ni 16 Mn 6 Si 7 or Ni 3 Mn 2 Si phase type compositions, with f values that are close to the equilibrium phase separated values. In contrast, in steels with very low Mn and high Ni, Ni 2-3 Si silicide phase type precipitate compositions are observed; and when Ni is low, the precipitate compositions are close to the MnSi phase field. Low Mn significantly reduces, but does not eliminate, precipitation in high Ni steels. A comparison of dispersed barrier model predictions with measured hardening data suggests that the Ni-Si dominated precipitates are weaker dislocation obstacles than the G phase type MNSPs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Targeted Chemical Looping Materials Discovery by an Inverse Design

Chemical looping with oxygen uncoupling (CLOU) materials is actively sought for combustion of carbonaceous materials to achieve complete conversion and capture of carbon dioxide. These materials may play a vital role in reducing atmospheric carbon via negative carbon output. However, there is no one‐size‐fits‐all approach as different operating conditions and feedstocks may require different CLOU materials. As a result, the exploration and discovery of high‐performance CLOU materials can be a slow process. To address this challenge, a high‐throughput inverse machine learning workflow that identifies optimum materials from perovskite oxides for a given set of targets is developed—temperature and Gibbs free energy of oxygen formation. The model is trained on high‐throughput density functional theory calculations of CLOU materials and inverts the materials design process using a genetic algorithm to produce realistic substituted SrFeO 3‐δ compositions as output. Using the inverse model, it is able to identify several interesting new families of CLOU materials: Sr 1‐ x A x Fe 1‐ y B y O 3‐δ (e.g., A = Ca or K; B = Mg, Bi, Mn, Ni, Co, Cu, or Zn). These materials have shown promising properties, and some of them even outperform the benchmark material in terms of oxygen release kinetics under relevant CLOU operating conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Emergence of Local Magnetic Moment in Ternary TaWSe 2 Single Crystal via Atomic Clustering

Ternary transition metal dichalcogenides (TMDs) provide a versatile platform to explore novel electronic and magnetic ground states via compositional substitution and local structural modulations. Using a combination of scanning tunneling microscopy and spectroscopy (STM/S), magnetic property measurements, and density functional theory (DFT) calculations, the emergence of local magnetic moments driven by the clustering of Ta atoms in ternary TaWSe 2 single crystals is analyzed. STM topography reveals triangular clusters of Ta atoms embedded within W-rich regions of TaWSe 2 . These clusters exhibit a consistent shape and an orderly arrangement throughout the surfaces. DFT calculations show that these Ta clusters induce local strain, giving rise to localized magnetic moments. The magnetic behavior is further corroborated by temperature-dependent magnetization measurements, which exhibit a magnetic anomaly at ∼50 K. In conclusion, this study offers a pathway to engineer magnetism in TMD systems with potential applications in spintronic and quantum materials.

DFT↗
DOE OSTI2023

Microscale spatiotemporal patterns of water, soil organic carbon, and enzymes in plant litter detritusphere

Understanding biophysical and biochemical processes in detritusphere is critical to quantifying and modeling plant residue decomposition dynamics and subsequent soil organic carbon (C) accrual. The objectives of the study were to explore (i) micro-environmental conditions within the detritusphere formed around decomposing corn and soybean leaves, and (ii) the relationships between moisture distribution, enzyme activity, and C dynamics during decomposition. We assessed spatial and temporal dynamics of moisture distribution using X-ray and neutron computed tomography, and activities of β-glucosidase and chitinase, two enzymes involved in soil C and N processing, using zymography. We used 13 C labeled residue to track residue contribution to atmospheric CO 2 and soil organic C. Moisture redistribution pattern varied depending on the residue type. While the water was immediately absorbed by the corn leaves and maintained afterward, switchgrass leaves absorbed water more slowly and created water-deficient zones within ~1mm from the residue. This initial moisture depletion led to lower chitinase activity and residue-derived CO 2 emissions in switchgrass. In contrast to chitinase, β-glucosidase activity was influenced by a combination of vegetation history and residue type, and it was higher when the origin of the residue matched the vegetation history of the soil. Pore size had an opposite impact on the studied enzymes, supporting the notion that contrasting soil pore architecture can stimulate activities of different enzymes through a selection of dominant enzyme producers. We concluded that the decomposition dynamics of plant residues is not only a simple function of residue chemistry, but rather a combined effect of the vegetation history, in part through its effect on microbial community composition, the plant residue chemical and likely physical characteristics, and the soil pore structure in the detritusphere. Together, they create temporally dynamic micro-environmental conditions influencing decomposition. Specifically, our study demonstrated that the initial micro-environment formulated in detritusphere can play an important role in enzyme activities and consequent C dynamics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Electrochemical Control of Magnetism on the Breathing Kagome Network of Li x ScMo 3 O 8

Controlling properties within a given functional inorganic material structure type is often accomplished through tuning the electronic occupation, which is in turn dictated by the elemental composition determined at the time of material preparation. We employ electrochemical control of the lithium content, with associated electronic occupancy control, to vary the magnetic properties of a material where a kagome-derived network of Mo 3 triangles carry the spin. In this case, Li is electrochemically inserted into LiScMo 3 O 8 , a layered compound containing a breathing Mo kagome network. Up to two additional Li can be inserted into LiScMo 3 O 8 , transforming it into Li 3 ScMo 3 O 8 . Li 2 ScMo 3 O 8 prepared by electrochemical lithiation is compared to the quantum spin liquid candidate compound Li 2 ScMo 3 O 8 prepared through high-temperature solid-state methods, which has a slightly different structural stacking sequence but a similar kagome-derived network. Magnetic measurements are supported by first-principles calculations, showing that electrons remain localized on the Mo clusters throughout the doping series. As x is varied in Li x ScMo 3 O 8 , the measurements and calculations reveal the evolution from a diamagnetic band insulator at x = 1 to a geometrically frustrated magnet at x = 2, back to a diamagnetic insulator at x = 3. These results indicate a likelihood of strong coupling between the degree of Li disorder and charge/magnetic ordering over the Mo 3 clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Stability of Metal–Organic Framework-Supported Amines under Exposure to Ozone Generated from Air

Amine compounds supported on porous materials such as metal–organic frameworks (MOFs) have shown promising performance for direct air capture (DAC) due to their enhanced affinity for CO 2 . Although features such as adsorption capacity and selectivity are paramount in these composites, their long-term stability has a major impact on the operating cost of DAC systems. In this work, changes in carbon capture performance, crystallinity, porosity and chemical environment of the constituting atoms of MOF-amine composites are explored after exposure to ozone and NOx impurities generated from corona discharge applied to air. From the obtained results, the stabilities of Mg 2 (dobpdc) (dobpdc 4– = 4,4′-dioxidobiphenyl-3,3′-dicarboxylate) grafted with ethylenediamine (en), N-methylethylenediamine (men), and N,N-dimethylethylenediamine (dmen), as well as MIL-101(Cr) MOF impregnated with polyethylenimine (PEI), are compared. A negative effect in the overall CO 2 adsorption capacity is observed for all MOF composites after exposure, as well as a decrease in the adsorption step pressure of CO 2 for Mg 2 (dobpdc) amine-grafted composites, as shown via dynamic gravimetric adsorption experiments. Spectroscopic analyses indicate that oxidation of amine groups through the formation of nitro functional groups occurs as well as a decrease in the electron-donation interaction between the supported amines and the metal nodes of the MOFs.

adsorption↗
DOE OSTI2025

Role of Salt Concentration on Interphase Dynamics and Chemistry of Silicon Anodes during Electrochemical Cycling

We investigated the chemistry and structure of the solid electrolyte interphase (SEI) grown over a silicon anode as a function of the lithium salt concentration. In these experiments, in situ neutron reflectivity measurements were performed to measure the thickness and composition of the SEI formed from 1.0 and 5.5 M lithium bis(trifluoromethane)sulfonimide (LiTFSI) in standard ethylene carbonate:dimethyl carbonate electrolytes. These measurements reveal the formation of a 350+ Å thick SEI layer that is predominantly organic (∼80%) and dimensionally stable when using a 1.0 M salt solution. In contrast, increasing the salt concentration to 5.5 M resulted in an SEI that exhibited thickness changes from 100 to 375 Å and became up to 30% inorganic. In conclusion, these compositional and structural changes point to the role of salt speciation on the resulting passivation of silicon electrodes and indicate the need to form more organic-like passivation layers to promote the calendar life of silicon anodes.

Electrodes↗
DOE OSTI2024

Catalytic, Spectroscopic, and Theoretical Studies of Fe 4 S 4 -Based Coordination Polymers as Heterogenous Coupled Proton–Electron Transfer Mediators for Electrocatalysis

Iron–sulfur clusters play essential roles in biological systems, and thus synthetic [Fe 4 S 4 ] clusters have been an area of active research. Recent studies have demonstrated that soluble [Fe 4 S 4 ] clusters can serve as net H atom transfer mediators, improving the activity and selectivity of a homogeneous Mn CO 2 reduction catalyst. Here, in this work, we demonstrate that incorporating these [Fe 4 S 4 ] clusters into a coordination polymer enables heterogeneous H atom transfer from an electrode surface to a Mn complex dissolved in solution. A previously reported solution-processable Fe 4 S 4 -based coordination polymer was successfully deposited on the surfaces of different electrodes. The coated electrodes serve as H atom transfer mediators to a soluble Mn CO 2 reduction catalyst displaying good product selectivity for formic acid. Furthermore, these electrodes are recyclable with a minimal decrease in activity after multiple catalytic cycles. The heterogenization of the mediator also enables the characterization of solution-phase and electrode surface species separately. Surface enhanced infrared absorption spectroscopy (SEIRAS) reveals spectroscopic signatures for an in situ generated active Mn–H species, providing a more complete mechanistic picture for this system. The active species, reaction mechanism, and the protonation sites on the [Fe 4 S 4 ] clusters were further confirmed by density functional theory calculations. The observed H atom transfer reactivity of these coordination polymer-coated electrodes motivates additional applications of this composite material in reductive H atom transfer electrocatalysis.

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

Colloidal crystal engineering with metal–organic framework nanoparticles and DNA

Abstract Colloidal crystal engineering with nucleic acid-modified nanoparticles is a powerful way for preparing 3D superlattices, which may be useful in many areas, including catalysis, sensing, and photonics. To date, the building blocks studied have been primarily based upon metals, metal oxides, chalcogenide semiconductors, and proteins. Here, we show that metal–organic framework nanoparticles (MOF NPs) densely functionalized with oligonucleotides can be programmed to crystallize into a diverse set of superlattices with well-defined crystal symmetries and compositions. Electron microscopy and small-angle X-ray scattering characterization confirm the formation of single-component MOF superlattices, binary MOF–Au single crystals, and two-dimensional MOF nanorod assemblies. Importantly, DNA-modified porphyrinic MOF nanorods (PCN-222) were assembled into 2D superlattices and found to be catalytically active for the photooxidation of 2-chloroethyl ethyl sulfide (CEES, a chemical warfare simulant of mustard gas). Taken together, these new materials and methods provide access to colloidal crystals that incorporate particles with the well-established designer properties of MOFs and, therefore, increase the scope of possibilities for colloidal crystal engineering with DNA.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Tunable valleytronics with symmetry-retaining high polarization degree in SnS x Se 1–x model system

SnS has recently been shown to possess unique valleytronic capability with a large polarization degree, where non-degenerate valleys can be accessed using linearly polarized light, bestowed upon by the unique anisotropy and wavefunction symmetry. It is thus of utmost importance to demonstrate the extension of such effects for the IV–VI system in general, thereby elucidating the generality and tunability of such valleytronics. In this study, we show the highly tunable valleytronics via gradual compositional control of the tin(II) sulfo-selenide (SnS x Se 1–x ) alloy system with excellent retainment of symmetry-determined selection rules. We show the presence of both ΓY and ΓX valleys in all alloy compositions via selectivity in absorption and emission of linearly polarized light by optical reflection (R)/transmission (T) and photoluminescence measurements and tuned the bandgaps of the valleys within a range of 1.28 eV–1.05 eV and 1.48 eV–1.24 eV, respectively. This simultaneous tuning of non-degenerate valleys agrees well with theoretical calculations. We then fitted the bandgap values in compositional space, obtaining bowing parameters as a useful database. We further demonstrated the feasibility of using IV–VI valleytronics systems in general by elucidating the retainment of strong polarization degrees of as high as 91% across all compositions. The generalization of such purely symmetry-dependent valleytronics also opens up opportunities for the discovery of more multi-functional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Landau-level composition of bound exciton states in magnetic field

Here, we present a theory that studies the state composition of a bound exciton in magnetic field. Using a basis set made of products of free electron and hole wave functions in Landau gauge, we derive a secular equation which shows the relation between Landau levels (LLs) of the electron and hole when a bound exciton is formed. Focusing on excitons in the light cone, we establish a scattering selection rule for the interaction of an electron in LL 𝑛 e with a hole in LL 𝑛 h . We solve the resulting secular equation and identify a simple pairing law, 𝑛 e =𝑛 h +𝑙, which informs us on the construction of a bound exciton state with magnetic quantum number 𝑙, and on the interaction of the exciton magnetic moment with magnetic field. We obtain good agreement between theory results and recent measurements of the diamagnetic shifts of exciton states in WSe 2 monolayers.

2-dimensional systems↗
DOE OSTI2024

Short-range order parameter expansions for simple configurational energetics

Local chemical environments of multicomponent crystals are parametrized according to basis vectors of their irreducible invariant subspaces. These short-range order parameters enable Taylor expansions of configurational properties that easily incorporate additional couplings. As one example, expansions including long-range composition can describe the energies of many alloys more accurately than conventional cluster expansions while using far fewer neighbors and basis functions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

FePt binary alloy with 32 atoms - LSMS-3 data

This dataset contains the estimate of atomic charge density, atomic magnetic moment and total energy for 32,000 configurations of the iron-platinum (FePt) binary alloy with body-centered cubic (BCC) structure. The configurations span all the compositions from 0%Fe - 100% Pt through 100%Fe - 0% Pt. The results have been produced running ab-initio density functional theory (DFT) calculations with the LSMS-3 code on OLCF supercomputer Titan. LSMS-3 GitHub repository: https://github.com/mstsuite/lsms Deep Learning research papers published with results based on this dataset: Fast and stable deep-learning predictions of material properties for solid solution alloys Massimiliano Lupo Pasini, Ying Wai Li, Junqi Yin, Jiaxin Zhang, Kipton Barros and Markus Eisenbach Published 14 December 2020 • © 2020 IOP Publishing Ltd Journal of Physics: Condensed Matter, Volume 33, Number 8 Citation Massimiliano Lupo Pasini et al 2021 J. Phys.: Condens. Matter 33 084005 https://iopscience.iop.org/article/10.1088/1361-648X/abcb10

36 MATERIALS SCIENCE↗
DOE OSTI2021

CuAu binary alloy with 32 atoms - LSMS-3 data

This dataset contains the estimate of atomic charge density, atomic magnetic moment and total energy for 32,000 configurations of the iron-platinum (CuAu) binary alloy with face-centered cubic (FCC) structure. The configurations span all the compositions from 0%Cu - 100% Au through 100%Cu - 0% Au. The results have been produced running ab-initio density functional theory (DFT) calculations with the LSMS-3 code on OLCF supercomputer Titan. LSMS-3 GitHub repository: https://github.com/mstsuite/lsms Deep Learning research papers published with results based on this dataset: Fast and stable deep-learning predictions of material properties for solid solution alloys Massimiliano Lupo Pasini, Ying Wai Li, Junqi Yin, Jiaxin Zhang, Kipton Barros and Markus Eisenbach Published 14 December 2020. 2020 IOP Publishing Ltd Journal of Physics: Condensed Matter, Volume 33, Number 8 Citation Massimiliano Lupo Pasini et al 2021 J. Phys.: Condens. Matter 33 084005 https://iopscience.iop.org/article/10.1088/1361-648X/abcb10

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-resolution analysis of clay minerals and amorphous materials in martian analog environments

Mudrocks and mud-sized sediments (i.e., silt to clay) dominate the surface of Earth and Mars. These fine-grained sediments preserve a rich history of sedimentary processes from source to sink and shed light on ancient climates. However, both the physical and chemical nature of these materials make them difficult to fully characterize with traditional laboratory techniques. Here, we explore a cross-disciplinary and high-resolution approach using synchrotron radiation for X-ray diffraction, pair distribution function analysis, and submicrometer-scale X-ray fluorescence, combined with transmission electron microscopy, to better understand the nanostructure and composition of mud-sized sediments from a glacio-fluvial watershed in southwest Iceland. Our results demonstrate that sediments in the cold and wet climate of Iceland are more altered than previously thought, as evidenced by the identification of kaolinite and mixed-layer kaolinite-smectite. Additionally, sediments are enriched in amorphous materials and nanocrystalline phases, as determined from grain morphologies and compositions consistent with allophane, hisingerite, ferrihydrite, and halloysite. These alteration products are present as intimate mixtures that vary across depositional sites, demonstrating the dynamic nature of the secondary assemblage from source to sink. This work has implications for Mars, where, for example, basalt-sourced sedimentary rocks from Gale crater are abundant in clay minerals and amorphous materials. Finally, this work underpins the importance of using high-resolution techniques, a coordinated methodology, and developing innovative approaches for future planetary sample return missions (e.g., Mars sample return).

36 MATERIALS SCIENCE↗