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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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511 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Structure–Activity Relationships for Ethanol Dehydrogenation to Acetaldehyde by Silica-Supported Zinc Oxide Catalysts

Silica-supported ZnO efficiently catalyzes the nonoxidative dehydrogenation of ethanol to acetaldehyde, which is relevant for production of 1,3-butadiene from bioethanol. Characterization with in situ spectroscopies under dehydrated conditions (high sensitivity-low energy ion scattering (HS-LEIS), diffuse reflectance (DR) UV–vis, X-ray absorption spectroscopy (XAS), diffuse reflectance Fourier transform infrared spectroscopy (DRIFTS), inelastic neutron scattering (INS), and UV Raman), and ammonia adsorption probed by temperature-programmed desorption followed by DRIFTS and mass spectrometry (DRIFTS-MS NH 3 -TPD), and DFT calculations revealed that the supported ZnO x phase was present as isolated surface ZnO x sites on SiO 2 , with the vast majority coordinated by two siloxane bonds and one silicon atom with two nonbridging oxygens ((≡SiO) 2 Zn 2+ O 2 Si=), anchored at 4-, 5-, and 6-membered siloxane rings. A minor fraction of surface ZnO x sites possessed Lewis acidity, and even fewer sites possessed a Bro̷nsted acidic Zn(OH) + Si moiety. Ethanol temperature-programmed surface reaction-mass spectrometry (TPSR-MS) with various oxidative or ethanol reaction pretreatments indicated that only sites with Lewis and Bro̷nsted acidic character (Zn(OH) + Si) were active for ethanol dehydrogenation, while the majority surface (≡SiO) 2 Zn 2+ O 2 Si= sites were inactive. Greater heterogeneity among all surface ZnO x sites, as assessed by in situ DR UV–vis spectroscopy, was associated with a greater number of ZnO x sites that were active for ethanol dehydrogenation as well as lower enthalpic barriers for acetaldehyde production among the most active surface ZnO x sites. Turnover frequencies and the apparent activation energy for ethanol dehydrogenation were determined from steady-state kinetics. Together, these findings suggested that anchoring inactive surface (≡SiO) 2 Zn 2+ O 2 Si= sites on the silica support caused a greater number of active surface ZnO x sites to adopt a more strained configuration, promoting ethanol dehydrogenation catalysis. Pretreatments and catalysts that promoted desorption of ethanol during TPSR, taken as a marker of surface dehydroxylation, were associated with an increased number of the most active surface (Zn(OH) + Si) sites. Such findings suggested that inactive surface ZnO x sites were activated for ethanol dehydrogenation by dehydroxylation of the support and/or decreased coordination to hemilabile siloxane ligands.

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

Theory Guided Fine‐Tune of Strain Effects in Pt Ternary Alloy via Rare Earth Templating: Achieving High Performance PEMFCs Catalysts

The sluggish kinetics and insufficient durability of platinum-based catalysts remain crucial barriers limiting proton-exchange-membrane fuel cells (PEMFCs) deployment. Here, we report a theory-guided synthesis combined with rare-earth templating to realize a previously inaccessible Pt 5 Co-like phase with tailored atomic-scale strain. Guided by density functional theory (DFT) calculations, we identified that a Pt 5 Co-like sublayer can induce a unique mild compressive strain (−1.24%) to the Pt(111) shell and an optimal *OH binding energy shift (ΔE ≈ 0.11 eV). This shift positions the alloy catalyst near the apex of the oxygen reduction reaction activity volcano. This prediction guided the synthesis of ternary alloy Pt 5 (Ce)Co@Pt multilayer nanoparticles, featuring a Ce-stabilized core, a Pt 5 Co-like sublayer, and a Pt-rich shell. This catalyst demonstrates both exceptionally high activity and durability, achieving a mass activity of 2.6 A∙mg Pt −1 in rotating disk electrode testing. In fuel cell membrane electrode assembly tests, Pt 5 (Ce)Co@Pt achieves a current density of 1.9 A∙cm −2 at 0.7 V under heavy-duty vehicle conditions. Remarkably, it maintains 1.2 A∙cm −2 after 1 80 000 AST cycles, doubling the U.S. DOE 2025 target. This work demonstrates a rational design strategy that DFT-guided strain engineering integrates with rare-earth templating to advance Pt-based catalysts for fuel cell applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Application of electron backscatter diffraction techniques to quantify effects of aging on sub-grain and spatial heterogeneity in NMC cathodes

Identification and evaluation of structural heterogeneity in spent cathode materials is crucial to developing appropriate remediation strategies for novel recycling processes. Native heterogeneities may be exacerbated during the cell's operational lifetime, as sub-particle-scale variations induce anisotropic expansion and contraction upon cycling. Structural transformations resulting from repeated cycling and calendar aging predominantly occur at the secondary particle surface and at the grain boundaries (GBs) between primary particles. However, the diffusion and stress build up around and across GBs are poorly understood. In this study, electron backscatter diffraction (EBSD) is employed to track sub-grain lattice structure across a statistically relevant number of Li(Ni0.33Mn0.33Co0.33)O2 (NMC-111) particles. Specifically, differences in lattice misorientation – measured as the deviation from the grain's average orientation – are tracked as a function of position within the electrode (near current collector, middle, and near separator) and as a function of electrochemical cycling. Further, a novel method of structural analysis is developed, offering insight into sub-grain diffusion behavior by comparing lattice misorientation near the grain boundary versus in the grain bulk. The present results suggest that electrode-scale spatial heterogeneity in lattice structure is induced by initial manufacturing conditions, and that radial gradients in lattice misorientation evolve at the primary particle scale with repeated electrochemical cycling.

25 ENERGY STORAGE↗
DOE OSTI2020

Demonstration of Embedded Sensors in Ceramic Structures

The Transformational Challenge Reactor (TCR) program seeks to demonstrate an advanced 3D printed nuclear reactor core. A binder jet additive manufacturing process is used to fabricate the complex SiC ceramic components of the TCR core. After printing, the components are densified via chemical vapor infiltration (CVI). This process allows complex cavities to be created in which sensors can be placed at strategic locations. Inserting the sensors during the CVI process allows the sensors to be embedded within the component as it is infiltrated. The primary challenge for embedding the sensors is identifying the sensors and sensor sheath materials that can survive the temperatures (>1,000°C) and chemical exposure to H 2 and HCl during CVI. The embedded sensors that are being investigated for use during TCR operation include thermocouples, self-powered neutron detectors, and spatially distributed fiber-optic temperature sensors. This report describes the CVI materials compatibility tests and initial trials for embedding functional sensors. Mo is identified as the most suitable sensor sheath material based on its availability in small diameter tubing, relatively low neutron absorption cross section, and compatibility with H 2 , HCl, and the surrounding SiC matrix at the process temperatures. Amorphous SiO2 fiber-optic samples with Au and Cu metal coatings were successfully embedded in SiC along with bare fibers, although the metal coatings showed some evidence of localized melting during CVI. Initial experiments attempting to embed functional sensors showed that the sensors can be embedded in 3D printed SiC parts, but there are still challenges that must be overcome to ensure that the sensors and sensor sheaths do not fail during CVI. In particular, Nb-sheathed Mo-Nb thermocouples failed at temperatures far lower than expected despite thermodynamic calculations and materials compatibility tests that show the Nb sheath to be compatible with the CVI environment. One potential explanation for the large expansion of the Nb sheath could be related to hydride formation in the lower temperature region of the sheath. Future work will focus on Mo-sheathed thermocouples instead of Nb. The fiberoptic sensors tested during the instrumented experiment broke due to the lack of mechanical protection after their polymer-based coatings were vaporized. Future instrumented experiments will use metal-coated optical fibers for strain sensing to provide additional mechanical protection. However, custom coatings with higher melting points than commercially available Au and Cu might be required. Regardless, fiber-optic sensors are still candidates for spatially distributed temperature measurements since they can be inserted into an embedded metal sheath after CVI.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Static and shock compression studies of eutectic high-entropy alloy AlCoCrFeNi 2.1 to ultrahigh pressures

The high-entropy alloy with composition AlCoCrFeNi 2.1 , additively manufactured with the laser powder-bed fusion technique, has a far-from-equilibrium BCC/FCC eutectic nanolamellar structure. We studied the high-pressure response of this alloy under both static compression and high-strain rate shock compression. The response to static compression using a diamond anvil cell was studied at pressures up to 302 GPa with synchrotron x-ray diffraction at the advanced photon source. The high-pressure FCC-only phase of the EHEA previously observed by Pope et al. [AIP Adv. 13, 035124 (2023)] is found to be stable up to the highest pressure achieved in this study with a volume compression of V/V 0 = 0.587 at ambient temperature. The shock experiments were performed by using GEKKO XII lasers at the Institute of Laser Engineering, Osaka University. The principal Hugoniot equation-of-state of the EHEA was measured up to a pressure of 515 GPa and a compression of V/V 0 = 0.613. Additionally, the thermal equation of state of the EHEA was measured up to 6.2 GPa and 1623 K using a large-volume Paris–Edinburgh cell to obtain the temperature dependence of bulk modulus and thermal expansion coefficients. The melting temperature for EHEA AlCoCrFeNi 2.1 at a pressure of 5.6 GPa was measured to be 1648 ± 25 K. These results can be used to refine stochastic (or special) quasi-random structure (SQS) models for high-pressure high-temperature behavior of high-entropy alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Micromechanical and fatigue in situ synchrotron characterization of an additively manufactured superalloy with porosity

Additive manufacturing (AM) has the potential to transform component production, but its widespread adoption is constrained by defects, such as pores, that compromise structural integrity. Here, this study investigates the influence of porosity on the micromechanical and fatigue response of AM Inconel 718 (IN718), a widely used aerospace superalloy. One baseline specimen with minimal stochastic porosity and another intentionally seeded with lack of fusion (LOF) pores were examined using high-energy X-ray diffraction microscopy (HEDM) and micro-computed tomography during cyclic loading. Fatigue cracks in the LOF specimen initiated more frequently and at lower cycle counts than in the baseline specimen. The number fraction of fatigue cracks that grew was comparatively higher in the LOF specimen. Grain-level metrics, including stress and diffraction spot widths, were quantified using far-field HEDM. Across the thousands of grains detected in both specimens, the pores in the LOF specimen increased the variability of stress and spot width evolution in the azimuthal direction, the latter serving as a surrogate measure of plastic deformation. However, no correlations emerged between these metrics and grain proximity to fatigue crack initiation sites or pores, underscoring the limitations of grain-averaged metrics for predicting fatigue. Nonetheless, the rich dataset reported here provides a foundation for future modeling efforts.

High-energy X-ray diffraction microscopy↗
DOE OSTI2025

Reverse martensitic transformation on the corrosion behavior of a 2304 lean duplex stainless steel

This study investigates the influence of the reverse martensitic transformation on the corrosion behavior of 2304 lean duplex stainless steel (LDSS) at low temperatures (400–600°C). The steel underwent cold rolling, followed by isochronal annealing for 0.5 h. Phase transformations and microstructures were analyzed using X-ray diffraction, scanning electron microscopy, and transmission electron microscopy. Corrosion resistance was evaluated using a syringe cell with cyclic potentiodynamic polarization in 0.6 M NaCl solution and double-loop electrochemical potentiokinetic reactivation in 0.5 M H 2 SO 4 + 0.001 M KSCN solution. A bimodal breakdown potential behavior, associated with either pitting or transpassivity, was observed in the as-received (AR) and samples annealed at 400°C. Pitting in the AR sample was associated with Al–Mg–Si–Ca–O inclusions, while pitting on the samples annealed at 400°C was linked to local reduced passive film resistance. Severe cold rolling enhanced the pitting resistance of 2304 LDSS. Selective electrochemical etching revealed preferential corrosion at phase interfaces and within the austenite phase. Additionally, annealing at 500°C to 600°C led to a marked decrease in pitting resistance and increased sensitization. Electron backscatter diffraction analysis of the corroded pits in the annealed specimens indicated that pits tend to nucleate and grow in α'-martensite/austenite regions. Furthermore, the nanostructure formed during low-temperature reversion, characterized by dislocation-cell martensite with high dislocation density and stacking faults, may adversely affect corrosion resistance due to heterogeneities associated with alloying element redistribution.

36 MATERIALS SCIENCE↗