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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 OSTI2024

Performance Evaluation of a Single-Phase Grid-Forming Inverter Through Hardware Experiments

This study conducts hardware experiments to assess the performance of a commercial single-phase grid-forming (GFM) inverter using a purely hardware-based approach. We adhere to a testing protocol for the GFM inverter and enhance it by exploring the transient performance of GFM inverters across various grid dynamic events. Quantifiable performance metrics are established for each testing scenario to gain insights into the performance of the single-phase GFM inverters. Based on the comprehensive tests, the following observations are summarized: 1) The performance of the single-phase GFM inverter is satisfactory, and it is capable of being the islanding master for residence homes when the main grid is gone. 2) For frequency response, the inverter is able to stay connected but cannot inject the needed active power to support the grid. This may be improved by the manufacturer by using droop control. 3) The GFM inverter exhibits harmful transients in voltage and frequency during islanding operation, which can be enhanced by maintaining the same operating points before and after the breaker is open.

dynamic performance↗
DOE OSTI2024

Surface Atomic Rearrangement with High Cation Ordering for Ultra-Stable Single-Crystal Ni-Rich Co-Less Cathode Materials

It is crucial to minimize cobalt content in Ni-rich layered single-crystal cathodes due to their high price and limited availability, yet it will inevitably lead to cation disordering, capacity degradation, and thermal issues. Herein, to overcome the intrinsic trade-off between performance and composition of Ni-rich Co-less single-crystal cathodes, a precursor engineering strategy with an epitaxially grown cobalt enrichment on the surface is innovatively proposed. In contrast to traditional coating modifications with random orientation and rigid surface-bulk boundary, the epitaxially enriched surface cobalt layer on the precursor undergoes rapid interdiffusion with the internal Ni 3+ during the optimized sintering process. This interdiffusion eliminates the surface-bulk boundary, promoting the uniform distribution of cobalt and synergistically addressing the Li/Ni intermixing. Moreover, an enhanced surface Li + diffusion is obtained, thereby suppressing the Li + concentration gradient and intragranular cracks generation. Consequently, the modified LiNi 0.7 Co 0.07 Mn 0.23 O 2 exhibits impressive cycling stability with increased capacity retention in both coin-type half-cells and pouch-type full-cells (91% after 1000 cycles), even under the harsh condition of high-temperature, surpassing the majority of previously reported Ni-rich cathodes. Finally, this work opens new avenues toward the low cost, high energy density, thermal stability, and long cyclic life for Ni-rich Co-less cathodes and sheds light on large-scale commercial production.

25 ENERGY STORAGE↗
DOE OSTI2023

Review of Carbon Support Coordination Environments for Single Metal Atom Electrocatalysts (SACS)

This topical review focuses on the distinct role of carbon support coordination environment of single-atom catalysts (SACs) for electrocatalysis. The article begins with an overview of atomic coordination configurations in SACs, including a discussion of the advanced characterization techniques and simulation used for understanding the active sites. A summary of key electrocatalysis applications is then provided. These processes are oxygen reduction reaction (ORR), oxygen evolution reaction (OER), hydrogen evolution reaction (HER), nitrogen reduction reaction (NRR), and carbon dioxide reduction reaction (CO 2 RR). The review then shifts to modulation of the metal atom-carbon coordination environments, focusing on nitrogen and other non-metal coordination through modulation at the first coordination shell and modulation in the second and higher coordination shells. Representative case studies are provided, starting with the classic four-nitrogen-coordinated single metal atom (M$-$N 4 ) based SACs. Bimetallic coordination models including homo-paired and hetero-paired active sites are also discussed, being categorized as emerging approaches. The theme of the discussions is the correlation between synthesis methods for selective doping, the carbon structure–electron configuration changes associated with the doping, the analytical techniques used to ascertain these changes, and the resultant electrocatalysis performance. In conclusion, critical unanswered questions as well as promising underexplored research directions are identified.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hole‐Carrier‐Dominant Transport in 2D Single‐Crystal Copper

Abstract In 2D noble metals like copper, the carrier scattering at grain boundaries has obscured the intrinsic nature of electronic transport. However, it is demonstrated that the intrinsic nature of transport by hole carriers in 2D copper can be revealed by growing thin films without grain boundaries. As even a slight deviation from the twin boundary is perceived as grain boundaries by electrons, it is only through the thorough elimination of grain boundaries that the hidden hole‐like attribute of 2D single‐crystal copper can be unmasked. Two types of Fermi surfaces, a large hexagonal Fermi surface centered at the zone center and the triangular Fermi surface around the zone corner, tightly matching to the calculated Fermi surface topology, confirmed by angle‐resolved photoemission spectroscopy (ARPES) measurements and vivid nonlinear Hall effects of the 2D single‐crystal copper account for the presence of hole carriers experimentally. This breakthrough suggests the potential to manipulate the majority carrier polarity in metals by means of grain boundary engineering in a 2D geometry.

36 MATERIALS SCIENCE↗
DOE OSTI2024

In Situ Conversion of Artificial Proton‐Rich Shell to Inorganic Maskant Toward Stable Single‐Crystal Ni‐Rich Cathode

Single-crystal high-nickel oxide with an integral structure can prevent intergranular cracks and the associated detrimental reactions. Yet, its low surface-to-volume ratio makes surficial degradation a more critical factor in electrochemical performance. Herein, artificial proton-rich (ammonium bicarbonate) shell is successfully introduced on the nickel-rich LiNi 0.92 Co 0.06 Mn 0.02 O 2 single crystals for in situ electrochemically conversing into inorganic maskant to enhance stability of cathode. The process is that the surficial enriched proton, once released from the ammonium bicarbonate shell (proton reservoir) during 1st charge, is immediately captured by LiPF 6 , in situ electrochemically conversing to LiF and Li 3 PO 4 sub-nano particle dense maskant (sub-nano F-&P-maskant). The in situ formed compact nano F-&P-maskant significantly resists the cathode against electrolyte attack and improves the surface stability of particles during long-term cycling. Consequently, this surface modification enables 95% capacity retention after 100 cycles at a high voltage of 4.5 V in the half cell and 83% capacity retention after 800 cycles in the full cell. In conclusion, this work demonstrates a strategy for reconstructing the protective layer using the rational design of surficial enriched proton shells for advanced lithium batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

Effective Corrosion-Resistant Single-Atom Alloy Catalyst on HfO 2 -Passivated BiVO 4 Photoanode for Durable (≈800 h) Solar Water Oxidation

Green hydrogen (H 2 ) production from solar water splitting necessitates photoelectrodes with superior photoelectrochemical (PEC) activity and durability. However, surface defects and photocorrosion instability—especially at high potentials—limit PEC performance and stability. Herein, the prototypical bismuth vanadate (BiVO 4 ) photoanode is used to demonstrate a holistic approach to improve photocurrent density and long-term stability. In this approach, high surface-area nanostructuring of BiVO 4 is combined with barium (Ba) doping with semi-crystalline hafnium oxide (HfO 2 ) surface passivation and single-atom nickel platinum (NiPt) catalysts. The introduction of Ba 2+ ions into BiVO 4 increases the concentration of conductive V 4+ ions or the ratio of V 4+ ions to oxygen vacancies, avoiding V 5+ dissolution during water oxidation. The semi-crystalline HfO 2 , which serves as a passivation layer, prevents BiVO 4 photocorrosion by suppressing harmful chemical reactions when holes are transferred to the electrolyte. The synergistic use of isolated single-atom and Ni-Pt coordination improves charge transfer at the photoanode/electrolyte interface, leading to enhanced PEC kinetics and stability. As a result, a photoelectrode is demonstrated with ≈6.5 mA cm -2 at 1.23 V versus a reversible hydrogen electrode (RHE) and continuous operation for 800 h with a negligible degradation rate. This work provides a promising approach to improve photoanodes for PEC H 2 production.

08 HYDROGEN↗
DOE OSTI2026

Heterogeneous Multilayer Nanopores via Chemically Tuned Dielectric Breakdown for Single‐Molecule Sensing

Solid-state nanopores are powerful platforms for single-molecule sensing, yet their performance is often constrained by fabrication complexity, noise, and limited control over surface properties. Here we report a direct method to fabricate heterogeneous multilayer nanopores using chemically tuned controlled dielectric breakdown (CT-CDB). We integrate hBN, MoS 2 , or graphene atop a silicon nitride membrane to form five distinct bilayer and tri-layer architectures, with bare SiN x nanopore as a control. CT-CDB achieves pore formation reproducibly through material-stacks with high efficiency, good pore size control, and strong yield, validated by various characterizations. Transferrin protein translocation experiments, supported by simulations, reveal that multilayer configurations modulate protein conformations, ionic current blockade and dwell time distributions, reflecting combined effects of membrane type, interfacial chemistry, and local electric field gradients. A supervised machine learning framework is implemented to assist identifying multilayer structure effects embedded in signal signatures, with over 96% accuracy. This work presents a modular and scalable framework for functional nanopore engineering with complex structural integration, thereby expanding the potential of 2D materials in single-molecule sensing applications.

2D materials↗
DOE OSTI2024

Tailoring the d-band center on Ru 1 Cu single-atom alloy nanotubes for boosting electrochemical non-enzymatic glucose sensing

The development of cost-effective and highly efficient electrocatalysts is critical to help electrochemical non-enzymatic sensors achieve high performance. Here, in this work, a new class of catalyst, Ru single atoms confined on Cu nanotubes as a single-atom alloy (Ru 1 Cu NTs), with a unique electronic structure and property, was developed to construct a novel electrochemical non-enzymatic glucose sensor for the first time. The Ru 1 Cu NTs with a diameter of about 24.0 nm showed a much lower oxidation potential (0.38 V) and 9.0-fold higher response (66.5 μA) current than Cu nanowires (Cu NWs, oxidation potential 0.47 V and current 7.4 μA) for glucose electrocatalysis. Moreover, as an electrochemical non-enzymatic glucose sensor, Ru1Cu NTs not only exhibited twofold higher sensitivity (54.9 μA mM −1 cm −2 ) and wider linear range (0.5–8 mM) than Cu NWs, but also showed a low detection limit (5.0 μM), excellent selectivity, and great stability. According to theoretical calculation results, the outstanding catalytic and sensing performance of Ru 1 Cu NTs could be ascribed to the upshift of the d-band center that helped promote glucose adsorption. This work presents a new avenue for developing highly active catalysts for electrochemical non-enzymatic sensors.

electrochemistry↗
DOE OSTI2026

Sub-melt nanosecond pulsed-laser induced densification and strain-field relaxation in single-crystal diamond

Dislocations and polishing-induced defect networks in synthetic diamond introduce local strain fields and broaden Raman features, limiting performance in optical, thermal, and electronic applications. Laser annealing is emerging as a promising approach to repair surface and near-surface defects in diamond without entering the melt regime, yet surface densification, defect-state modification, and associated structural changes have not been well quantified. In this work, we show that sub-melt nanosecond pulsed-laser annealing (PLA) induces near-surface densification and defect-mediated strain relaxation in single-crystal Chemical Vapor Deposition (CVD) diamond. Single- and two-pulse PLA were applied, and structural evolution was quantified using co-registered ISO 25,178 white-light interferometry, depth-resolved Raman spectroscopy, and cross-sectional STEM with geometric phase analysis (GPA). Across a 5 × 6 grid (n = 30), responsive regions exhibit large reductions in local slope (Sdq 45–65%), developed area (Sdr 60–90%), height spread (Sp, Sz 30–65%), void volume (Vv 57–60%), and roughness amplitude (Sa, Sq 48–57%), consistent with densification of ∼4–6.5 nm. Raman profiling shows narrowing of the diamond line and improved spectral uniformity to depths of ∼2–3 μm. Given that the Raman probing depth significantly exceeds the densified layer thickness, this response is interpreted as consistent with long-range strain-field redistribution originating from the near-surface region. STEM-GPA strain maps further support this interpretation, showing smoother strain fields, suppressed hotspots, and redistribution of localized strain concentrations following PLA. These results are consistent with defect-mediated strain relaxation and densification-driven modification of the near-surface energy state. The approach provides a scalable pathway for improving near-surface structural quality in diamond relevant to electronic, photonic, and quantum applications.

Areal surface metrology (ISO 25,178)↗
DOE OSTI2024

Amorphous-crystalline transition-driven synthesis of Co single-atom catalysts on MoO 3 for enhanced hydrogen evolution in acidic and alkaline media

Single atom catalysts (SACs) dispersed in metal oxide supports offer not only maximized catalyst utilization but also extended modulation capabilities through interactions between the SA and its support. However, achieving facile preparation and ensuring electrochemical durability of such SACs, particularly for hydrogen evolution reaction (HER) applications, remain formidable challenges. Here, our study addresses these issues by employing an amorphous-to-crystalline phase transition in MoO 3 to synthesize a cobalt (Co) SA catalyst. This method facilitates the production of highly selective SA catalysts at low temperatures and ensures their enhanced stability in HER applications. The Co SA MoO 3 catalyst exhibits superior performance in HER, operating effectively in both acidic and alkaline environments. Significantly, it maintains stable HER activity across these diverse electrolytic conditions. Our Density Functional Theory (DFT) calculations provide insights into the exceptional HER performance of Co SA MoO 3 . These calculations reveal that the strong affinity for hydrogen and water, facilitated by the modulation of the p-band orbitals at specific oxygen sites adjacent to the Co SA, establishes a thermoneutral pathway for HER. This study represents a pivotal advancement, showcasing a highly practical and robust single-atom catalyst, marking a significant stride towards sustainable energy solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Singly and doubly oxidized carbenes and their applications in catalysis

Over the last three decades, the highly tunable properties of N-heterocyclic carbenes (NHCs) and other stable singlet carbenes have led to a variety of applications. This perspective shows a novel facet of carbenes—i.e., their reductive properties—that allows them to function as catalysts in single-electron transfer (SET) reactions. The isolation and even the spectroscopic characterization of a singly oxidized carbene have yet to be done, but these species readily abstract hydrogen atoms while giving back the carbene conjugate acid, which behaves as the resting state of catalytic cycles. In sharp contrast, a doubly oxidized carbene has been isolated, and there is a strong likelihood that many other carbene dications will be isolated. Their first Lewis acidity is very high, suggesting possible applications in Lewis acid catalysis.

dication↗
DOE OSTI2025

Atomic-resolution imaging as a mechanistic tool for studying single-site heterogeneous catalysis

Heterogeneous catalysts dominate the chemical industry but typically feature diverse, incompletely defined active sites. Thus, describing structure-activity relationships, unlike homogeneous catalysts, remains challenging. In contrast, molecularly defined single-site heterogeneous catalysts (SSHCs), using appropriate tools, are poised to address these challenges and provide new avenues for catalysis research and development. The present study explores eco-friendly H 2 production mediated by discrete MoO 2 sites supported on carbon nanohorns (CNHs) and active for alcohol dehydrogenation. While informative, detailed ensemble EXAFS/XANES/XPS, kinetic measurements, and DFT analysis alone cannot provide a full molecular picture of the reaction pathway. Here, using single-molecule atomic-resolution time-resolved electron microscopy (SMART-EM), we propose the identification of four key catalytic intermediates anchored to CNHs and uncover a new reaction pathway involving alkoxide/hemiacetal equilibration and acetal oligomerization. Furthermore, these intermediates are inferred through a combination of theory and SMART-EM, showcasing the potential of SMART-EM as a complementary tool for exploring mechanistic hypotheses in catalysis.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mesoscale interplay among composition heterogeneity, lattice deformation, and redox stratification in single-crystalline layered oxide cathode

Single-crystalline layered oxide materials for lithium-ion batteries are featured by their excellent capacity retention over their polycrystalline counterparts, making them sought-after cathode candidates. Their capacity degradation, however, becomes more severe under high-voltage cycling, hindering many high-energy applications. It has long been speculated that the interplay among composition heterogeneity, lattice deformation, and redox stratification could be a driving force for the performance decay. The underlying mechanism, however, is not well-understood. In this study, we use X-ray microscopy to systematically examine single-crystalline NMC particles at the mesoscale. This technique allows us to capture detailed signals of diffraction, spectroscopy, and fluorescence, offering spatially resolved multimodal insights. Focusing on early high-voltage charging cycles, we uncover heterogeneities in valence states and lattice structures that are inherent rather than caused by electrochemical abuse. These heterogeneities are closely associated with compositional variations within individual particles. Our findings provide useful insights for refining material synthesis and processing for enhanced battery longevity and efficiency.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hydrogen effects on the deformation and slip localization in a single crystal austenitic stainless steel

Hydrogen is known to embrittle austenitic stainless steels, which are widely used in high-pressure hydrogen storage and delivery systems, but the mechanisms that lead to such material degradation are still being elucidated. The current work investigates the deformation behavior of single crystal austenitic stainless steel 316L through combined uniaxial tensile testing, characterization and atomistic simulations. Thermally precharged hydrogen is shown to increase the critical resolved shear stress (CRSS) without previously reported deviations from Schmid’s law. Molecular dynamics simulations further expose the statistical nature of the hydrogen and vacancy contributions to the CRSS in the presence of alloying. Slip distribution quantification over large in-plane distances (> 1 mm), achieved via atomic force microscopy (AFM), highlights the role of hydrogen increasing the degree of slip localization in both single and multiple slip configurations. The most active slip bands accumulate significantly more deformation in hydrogen precharged specimens, with potential implications for damage nucleation. For $\langle$110$\rangle$ tensile loading, slip localization further enhances the activity of secondary slip, increases the density of geometrically necessary dislocations and leads to a distinct lattice rotation behavior compared to hydrogen-free specimens, as evidenced by electron backscatter diffraction (EBSD) maps. Finally, the results of this study provide a more comprehensive picture of the deformation aspect of hydrogen embrittlement in austenitic stainless steels.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Monotonic testing of single shear-plane CLT-to-CLT joint with hardwood dowels

Reducing embodied carbon emissions in buildings and striving for carbon neutrality through sustainable design has become a primary goal in the construction industry. The industry is expanding its use of wood-engineered products, such as cross-laminated timber (CLT) to achieve those sustainability goals. Furthermore, replacing steel fasteners with lower embodied carbon alternatives is gaining increased attention in timber engineering. This paper aims to quantify the mechanical behavior of single shear-plane CLT-to-CLT joints using hardwood dowels. The study includes 154 single shear-plane experimental tests with four different CLT species, two hardwood dowel species, and two dowel diameters. Further, the test specimens were subjected to cyclic and monotonic loading until failure, and mechanical properties such as yielding and ultimate strength, serviceability and yielding stiffness, and ductility were quantified. The hardwood dowel CLT-to-CLT joints demonstrated high strength with up to 10.3 kN (2.3 kips) capacity per dowel and lateral stiffness of up to 5.2 kN/mm (30.8 k/in) per dowel. This strength and stiffness are roughly equivalent to or exceed values for mass timber wood screws, making hardwood dowels a good alternative. In addition, the observed mean ductility of joints ranged from 2.4 to 4.5. Finally, analytical equations for the joints' yielding strength, lateral serviceability stiffness, and yielding stiffness were derived with non-linear regression analysis and validated using the experimental test results.

42 ENGINEERING↗
DOE OSTI2024

High strain-rate strength response of single crystal tantalum through in-situ hole closure imaging experiments

The properties of crystalline materials often depend on directionality and operating conditions. Specifically, the strength of materials can depend anisotropically on crystal direction and the loading condition. To probe these effects, a preliminary series of high strain-rate (> 105/s) strength plate-impact hole closure experiments were performed on high purity single crystal Tantalum cubes. The orientation of the single crystals with respect to impact/loading were varied to provide data to inform crystal plasticity modeling efforts. The experiments consist of in-situ high-resolution X-ray radiographic imaging of the hole collapse under dynamic compression conditions to infer the material strength via its resistance to closure at increasing levels of plastic strain. The experiments are compared against hydrocode simulation predictions. Here, a comparison with simple elastic perfectly plastic strength model predictions is presented to elucidate the response of the different crystal orientations at high strain-rate and large plastic strains.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quenching of single-particle strength inferred from nucleon-removal transfer reactions on 15 C

The difference in the proton and neutron separation energies (ΔS) of the weakly bound 15 C ground state is -19.86 MeV, an extreme value. Data from intermediate-energy heavy-ion induced (HI-induced) knockout reactions on nuclei spanning -20 ≲ ΔS ≲ +20 MeV, suggest that the degree to which single-particle strength is quenched, R s , has a negative correlation with ΔS, decreasing from unity around -20 MeV to around 0.2 at +20 MeV. For the 15 C ground state (R s = 0.96 (4) in HI-induced knockout), contrasting results have recently been obtained via the neutron-adding transfer reaction, which reveal a value of R s = 0.64 (15), similar to the value observed at modest and more extreme values of ΔS with reaction probes other than HI knockout. In order to explore the any potential differences between adding and removing processes in transfer reactions at extreme ΔS, single-neutron removal transfer reactions on 15 C were performed at 7.1 MeV/u in inverse kinematics. The removal of a valence neutron in 2s 1/2 orbit using both (p, d) and (d, t) reactions shows consistent quenching factors and agrees with those from the neutron-adding reaction. The present results, which can be compared with neutron knockout reaction, suggest that correlations, represented by the quenching factor, show limited dependence on neutron-proton asymmetry under the most extreme asymmetry conditions so far achieved in transfer reactions.

quenching factor↗
DOE OSTI2024

Unraveling plant–microbe symbioses using single-cell and spatial transcriptomics

Plant-microbe symbioses require intense interaction and genetic coordination to successfully establish in specific cell types of the host and symbiont. Traditional RNA-seq methodologies lack the cellular resolution to fully capture these complexities, but single-cell and spatial transcriptomics (ST) are now allowing scientists to probe symbiotic interactions at an unprecedented level of detail. Here, we discuss the advantages that novel spatial and single-cell transcriptomic technologies provide in studying plant-microbe endosymbioses and highlight key recent studies. Finally, we consider the remaining limitations of applying these approaches to symbiosis research, which are mainly related to the simultaneous capture of both plant and microbial transcripts within the same cells.

59 BASIC BIOLOGICAL SCIENCES↗