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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Decoupling of Nitrogen and Oxygen Impurities in Nitrogen Doped SRF Cavities

The performance of superconducting radiofrequency (SRF) cavities is critical to enabling the next generation of efficient high-energy particle accelerators. Recent developments have focused on altering the surface impurity profile through \textit{in-situ} baking, furnace baking, and doping to introduce and diffuse beneficial impurities such as nitrogen, oxygen, and carbon. However, the precise role and properties of each impurity are not well understood. In this work, we attempt to disentangle the role of nitrogen and oxygen impurities through time-of-flight secondary ion mass spectrometry of niobium samples baked at temperatures varying from 75-800 $^\circ$C with and without nitrogen injection. From these results, we developed treatments recipe that decouple the effects of oxygen and nitrogen in doping treatments. Understanding how these impurities and their underlying mechanisms drive further optimization in the tailoring of impurity profiles for high-performance SRF cavities.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Mechanistic insights into metal, nitrogen doped carbon catalysts for oxygen reduction: progress in computational modeling

We report metal and nitrogen doped carbon materials (denoted as M–N–C) synthesized through high-temperature pyrolysis have been found to exhibit activity for oxygen reduction reaction (ORR) approaching that of Pt and electrochemical stability higher than previous MN 4 -containing macrocyclic molecular catalysts. Tremendous efforts have thus been devoted to the advancement of M–N–C catalysts as an economical alternative to Pt-based catalysts for proton exchange membrane fuel cell cathodes with a focus on simultaneously improving activity and stability. To this end, novel computational modeling techniques have been developed and applied to acquire knowledge crucial for accelerating the pace of M–N–C catalyst development. In this review, recent progress in computational method development, as well as the predictions of chemical structure of active sites, reaction pathways, ORR kinetics, and catalyst stability in electrochemical environments, are critically surveyed. Moreover, the crucial role of computational modeling to elucidate the functional mechanism of M–N–C catalysts for ORR in acid media and enable rational design of M–N–C catalysts is discussed with a visionary outlook for the field.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Enhanced Performance of Pt Nanoparticles on Ni-N Co-Doped Graphitized Carbon for Oxygen Reduction Reaction in Polymer Electrolyte Membrane Fuel Cells

Since the reaction rate and cost for cathodic catalyst in polymer electrolyte membrane fuel cells are obstacles for commercialization, the high-performance catalyst for oxygen reduction reaction is necessary. The Ni encapsulated with N-doped graphitic carbon (Ni@NGC) prepared with ethylenediamine and carbon black is employed as an efficient support for the oxygen reduction reaction. Characterizations show that the Ni@NGC has a large surface area and mesoporous structure that is suitable to the support for the Pt catalyst. The catalyst structure is identified and the size of Pt nanoparticles distributed in the narrow range of 2–3 nm. Four different nitrogen species are doped properly into graphitic carbon structure. The Pt/Ni@NGC shows higher performance than the commercial Pt/C catalyst in an acidic electrolyte. The mass activity of the Pt/Ni@NGC in fuel cell tests exhibits over 1.5 times higher than that of commercial Pt/C catalyst. The Pt/Ni@NGC catalyst at low Pt loading exhibits 47% higher maximum power density than the Pt/C catalyst under H2-air atmosphere. These results indicate that the Ni@NGC as a support is significantly beneficial to improving activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Rare Earth Nickelate Electrodes Containing Heavily Doped Ceria for Reversible Solid Oxide Fuel Cells

The electrochemical performance of composite rare-earth nickelate-rare-earth doped ceria oxygen electrodes, with a high level of rare-earth doping in ceria are reported. Additionally, the chemical stability of these compositions is reported at both the sintering (1240 ?C) and operating temperature (800 ?C). Specifically, a lanthanum nickelate La2NiO4+d (LNO) ?? 50 mol% lanthanum doped ceria (LDC50) oxygen electrode and a neodymium nickelate Nd2NiO4+d (NNO) ?? 50 mol% neodymium doped ceria (NDC50) oxygen electrode are tested in solid oxide fuel cell (SOFC) and solid oxide electrolysis cell (SOEC) modes and compared to a composite (La0.75Sr0.25)0.95MnO3±d (LSM)-8 mol% yttria stabilized zirconia (YSZ) electrode. The LNO–LDC50 oxygen electrode reaches a current density which is approximately three times that of the LSM-YSZ electrode in SOFC mode at 0.7 V and approximately two times the LSM-YSZ electrode at 1.2 V in SOEC mode. Similarly the NNONDC50 oxygen electrode reaches a current density which is approximately two times and approximately one and a half times that of LSM-YSZ at 0.7 V and 1.2 V respectively. Oxygen surface exchange results for LNO and NNO are also reported which show different oxygen exchange kinetics during oxidation versus reduction steps.

solid oxide electrolysis, solid oxide fuel cell (S↗
DOE OSTI2024

Decoupling of Nitrogen and Oxygen Impurities in Nitrogen Doped SRF Cavities

The performance of superconducting radiofrequency (SRF) cavities is critical for enabling the next generation of efficient high-energy particle accelerators. Recent developments have focused on altering the surface impurity profile through \textit{in-situ} baking, furnace baking, and doping to introduce and diffuse beneficial impurities such as nitrogen, oxygen, and carbon. However, the precise role and properties of each impurity are not well understood. In this work, we attempt to disentangle the role of nitrogen and oxygen impurities through time-of-flight secondary ion mass spectrometry using niobium cavity cutouts baked at temperatures varying from 120-800$^\circ$C with and without nitrogen injection. Understanding the underlying mechanisms behind these impurities will drive further optimization in the tailoring of nitrogen and oxygen profiles for high-performance SRF cavities.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Solvent-free synthesis of Co single atom and nanocluster decorated N-doped carbon for efficient oxygen reduction

The advancement of efficient, cheap, and durable catalysts for oxygen reduction reaction (ORR) to substitute Pt/C in metal-air batteries is of paramount importance. However, traditional solvent-based methods fall short in terms of environmental benign and scalability. Herein, a solvent-free organic-inorganic self-assembly approach is explored to construct cobalt single atom and cobalt nanocluster decorated nitrogen-doped porous carbon spheres (Co-SA/NC@NCS). The solvent-free synthesis demonstrates an impressively high yield (282 g/L) and the resultant Co-SA/NC@NCS possesses a high N content (6.9 wt%). Density functional theory calculations disclose that the Co-SAs and Co-NCs are able to optimize the surface oxygen adsorption capability and enhance the conductivity of the NCS, thereby facilitating the ORR performance. Here, the solvent-free synthesis is also feasible for the synthesis of other non-noble metal element (Fe, Ni, and Zn) decorated nitrogen-doped porous carbon spheres.

Nitrogen-doped carbon↗
DOE OSTI2025

Efficient CO2 and Natural Gas Refinery for Ethylene Production - Catalyst Development for Oxidative Coupling of Methane (OCM)

We designed a new electro-catalyst for oxidative coupling of methane (OCM) reaction, the structure of the Sc doped La0.3Sr0.7TiO3-d (LaSrTi) Sc doping to LaSrTi leading to lattice expansion and more distorted lattice, Investigated the effect of doping on the oxygen vacancy formation energy DFT calculations shows that Sc doping facilitate oxygen vacancy formation. Quantifying the surface basicity of the sample before and after Sc doping Sc doped sample exhibits high surface basicity.

catalysis↗
DOE OSTI2023

Resolving Diverse Oxygen Transport Pathways Across Sr‐Doped Lanthanum Ferrite and Metal‐Perovskite Heterostructures

Abstract Perovskite structured transition metal oxides are important technological materials for catalysis and solid oxide fuel cell applications. Their functionality often depends on oxygen diffusivity and mobility through complex oxide heterostructures, which can be significantly impacted by structural and chemical modifications, such as doping. Further, when utilized within electrochemical cells, interfacial reactions with other components (e.g., Ni‐ and Cr‐based alloy electrodes and interconnects) can influence the perovskite's reactivity and ion transport, leading to complex dependencies that are difficult to control in real‐world environments. Here, this work uses isotopic tracers and atom probe tomography to directly visualize oxygen diffusion and transport pathways across perovskite and metal‐perovskite heterostructures, that is, (Ni‐Cr coated) Sr‐doped lanthanum ferrite (La 0.5 Sr 0.5 FeO 3 ; LSFO). Annealing in 18 O 2(g) results in elemental and isotopic redistributions through oxygen exchange (OE) in the LSFO while Ni‐Cr undergoes oxidation via multiple mechanisms and transport pathways. Complementary density functional theory calculations at experimental conditions provide rationale for OE reaction mechanisms and reveal a complex interplay of different thermodynamic and kinetic drivers. These results shed light on the fundamental coupling of defects and oxygen transport in an important class of catalytic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Operando Characterization of Fe in Doped Ni x (Fe 1– x )O y H z Catalysts for Electrochemical Oxygen Evolution

Iron-doped nickel oxyhydroxides, Ni x (Fe 1– x )O y H z , are among the most promising oxygen evolution reaction (OER) electrocatalysts in alkaline environments. Although iron (Fe) significantly enhances the catalytic activity, there is still no clear consensus on whether Fe directly participates in the reaction or merely acts as a promoter. To elucidate the Fe’s role, we performed operando X-ray spectroscopy studies supported by DFT on Ni x (Fe 1– x )O y H z electrocatalysts. We probed the reversible changes in the structure and electronic character of Ni x (Fe 1– x )O y H z as the electrode potential is cycled between the resting (here at 1.10 V RHE ) and operational states (1.66 V RHE ). DFT calculations and XAS simulations on a library of Fe structures in various NiO y H z environments are in favor of a distorted local octahedral Fe(III)O 3 (OH) 3 configuration at the resting state with the NiO y H z scaffold going from α-Ni(OH) 2 to γ-NiOOH as the potential is increased. Under catalytic conditions, EXAFS and HERFD spectra reveal changes in p-d mixing (covalency) relative to the resting state between O/OH ligands and Fe leading to a shift from octahedral to square pyramidal coordination at the Fe site. XES measurements and theoretical simulations further support that the Fe equilibrium structure remains in a formal Fe(III) state under both resting and operational conditions. These spectral changes are attributed to potential dependent structural rearrangements around Fe. The results suggest that ligand dissociation leads to the C 4v symmetry as the most stable intermediate of the Fe during OER. This implies that Fe has a weakly coordinated or easily dissociable ligand that could serve to coordinate the O–O bond formation and, tentatively, play an active role in the Ni x (Fe 1– x )O y H z electrocatalyst.

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

Property Measurements of LiF-NaF-KF Molten Salts Doped with Corrosion Products and Oxygen

Measurements of thermophysical properties of molten salts are needed for modeling and simulation activities that support the development of molten salt reactor (MSR) technologies. Properties of interest including transition temperatures, phase behavior, heat capacity, density, volumetric thermal expansion, surface tension, viscosity, thermal diffusivity, thermal conductivity, and vapor pressure are being performed at Argonne. Results of these property measurements are suitable for use in evaluating reactor performance during startup and the early operating life of the reactor. Ingressions of oxygen and moisture into the fuel salt are expected to occur at different times during the operating life of the reactor due to system leaks, maintenance, and refueling activities. The presence of these environmental contaminants induces corrosion of structural materials. The introduction of corrosion-derived species, oxygen and moisture is expected to affect the physical and chemical properties of the salt and operation of the reactor. Previous work performed at Argonne evaluated the effects of fission product dopants on the thermal properties of eutectic LiF-NaF-KF (FLiNaK). Properties of FLiNaK are commonly used to represent those of fluoride-bearing fuel salts. Metallic corrosion products such as chromium and nickel ions together with dissolved oxygen are expected to affect system redox differently than the accumulation of fission products. Work summarized in this report was performed to measure the effects of corrosion products and dissolved oxygen on the phase transitions, and specific heat capacity of FLiNaK. Thermophysical property measurements were made using four salts that were prepared by doping aliquots of a eutectic mixture of FLiNaK with surrogate corrosion products. Controlled additions of CrF 3 and NiF 2 were used as surrogates for corrosion product contamination anticipated during extended reactor operations in which fuel salt is in contact with steel reactor components. Controlled additions of UF 4 from two sources containing known amounts of UO 2 at different concentrations were used to represent oxygen contamination. The phase transitions and specific heat capacities of the four salts were measured by using differential scanning calorimetry. Measurements were made at temperatures spanning the range of 500−900 °C, which is the expected operating range of MSRs. Measured property values were compared to values measured previously with eutectic FLiNaK without dopants. Differences between property values measured for the doped and non-doped salts were compared with the uncertainties of the measurements to determine the significance of the effect of corrosion products and oxygen on salt properties.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

In Situ Reconstructed Mo–doped Amorphous FeOOH Boosts the Oxygen Evolution Reaction

Developing a fast and highly active oxygen evolution reaction (OER) catalyst to change energy kinetics technology is essential for making clean energy. Herein, we prepare three-dimensional (3D) hollow Mo-doped amorphous FeOOH (Mo-FeOOH) based on the precatalyst MoS 2 /FeC 2 O 4 via in situ reconstruction strategy. Mo-FeOOH exhibits promising OER performance. Specifically, it has an overpotential of 285 mV and a durability of 15 h at 10 mA cm –2 . Characterizations indicate that Mo was included inside the FeOOH lattice, and it not only modifies the electronic energy levels of FeOOH but also effectively raises the inherent activity of FeOOH for OER. Additionally, in situ Raman analysis indicates that FeC 2 O 4 gradually transforms into the FeOOH active site throughout the OER process. Finally, this study provides ideas for designing in situ reconstruction strategies to prepare heteroatom doping catalysts for high electrochemical activity.

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

Complex-Concentrated Anion Doping Enables Ultra-Stable Lattice Oxygen and Structural Integrity in Lithium-Rich Layered Oxide Cathodes

Lithium- and manganese-rich layered oxides (LMR) stand out as next-generation lithium-ion cathode chemistries, which harness both transition-metal and lattice-oxygen redox processes to deliver exceptional capacity and energy density. However, their full potential is hindered by intrinsic oxygen instability and structural degradation, resulting in pronounced voltage fade and capacity decay. Here, we present a complex-concentrated anion-doping paradigm in which multiple anions, F, Br, and S, are incorporated into the oxygen sublattice to enhance oxygen-redox and structural stability. X-ray absorption spectroscopy and aberration-corrected scanning transmission electron microscopy confirm ultra-stable local oxygen coordination environments during long-term cycling, with detrimental phase transformations and oxygen-loss-induced cavitation dramatically inhibited. Notably, we show that the characteristic LiTM6 transition metal (TM) honeycomb ordering is preserved even after electrochemical cycling. Concurrently, this strategy yields an unprecedented volume change of only 0.63% upon charging to 4.8 V vs. Li+/Li, achieving the first zero-strain LMR cathode. The resulting LMR cathode delivers ultralow voltage fade (1 mV per cycle during the first 100 cycles and becomes negligible in subsequent cycles) and outstanding energy retention (93% after 200 cycles) in a pouch cell configuration. Our complex-concentrated anion-doping concept establishes a broadly applicable strategy for resolving chemo-mechanical failure mechanisms in ceramic intercalation electrodes for next-generation energy storage.

Li-ion batteries↗