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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Optimized Electrolyte with High Electrochemical Stability and Oxygen Solubility for Lithium–Oxygen and Lithium–Air Batteries

Lithium-oxygen (Li-O2) batteries with high reversibility require a stable electrolyte against the side reactions with Li metal anode and reactive oxygen species. Moreover, an electrolyte which can effectively utilize the low partial pressure of oxygen in atmosphere has significance effect on the practical application lithium-air batteries. In this study, we developed a localized high concentration electrolyte (LHCE) using 1H,1H,5H-Octafluoropentyl 1,1,2,2-tetrafluoroethyl ether (OTE) as a diluent, which satisfies all these conditions at the same time. The OTE-based LHCE exhibits much improved electrochemical performances in Li-O2 batteries and Li-air batteries compared to the conventional electrolyte and high concentration electrolyte. The design principle of this novel electrolyte also provides an important guideline and reference for future researches of electrolytes in Li-O2 and Li-air batteries.

lithium air batteries, Localized high concentratio↗
DOE OSTI2022

Research on oxygen solubility in aqueous amine solvents with common additives used for CO 2 chemical absorption

Oxidative degradation in amine based post-combustion carbon capture (PCCC) leads to solvent losses and decreased solvent performance. Oxygen (O 2 ) in the flue gas is dissolved into the aqueous solvent and can reactively degrade the amine component. Advanced aqueous amine solvents are designed to contain additional surfactant and anti-foam additives as well as two types of corrosion inhibitors. These additives contribute to improve the solvent performance while reducing foaming and corrosion of expensive equipment. This work examines the impact of these additives on oxygen solubility (or dissolved oxygen - DO) in various aqueous amines used in PCCC including ethanolamine (MEA), 1-amino-2-propanol (A2P), 2-amino-1-propanol (2A1P), 2-(methylamino)-ethanol (NMEA), 2-(ethylamine)-ethanol (2EAE), diethanolamine (DEA), methyl-diethanolamine (MDEA), dimethylethanolamine (DMEA), piperazine (PZ), 1,2-ethyldiamine (EDA), and 1,6 hexadiamine (HDA). Further, the impact of carbon loading on oxygen solubility with and without these additives was also examined. The surfactant and anti-foam additives had minimal impact on DO for all the solvents investigated. The two anticorrosion additives had opposite effects in the measured DO, 2- mercaptobenzothiazole (MBT) decreased the DO concentration, and sodium metavanadate showed an increase. These results indicate that several of these common additives can be expected to minimally affect DO related oxidative degradation in these advance amine solvents.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Oxygen Solubility in Aqueous Amine Solvents with Common Additives Used for CO 2 Chemical Absorption

Major sources of anthropogenic CO 2 are power generation and transportation industries where researcher continue to explore CO 2 emission mitigation strategies as applied to these CO 2 sources through carbon capture, utilization, and sequestration (CCUS). The most mature CO 2 capture technology is post-combustion carbon capture (PCCC) using aqueous amine solutions/solvents, however solvent degradation and regeneration costs are slowing the widespread adoption of PCCC. Solvent degradation of the aqueous amine solutions is mainly caused from the temperature gradient between the absorber and stripper columns and common flue gas components such as SOx, NOx, and oxygen (O 2 ). The two main classifications of solvent degradation are thermal degradation, occurring when the amine reacts with itself at elevated temperatures and anaerobic conditions and oxidative degradation. Oxidative degradation reactions can occur from oxygen mass transfer and free radical oxidation. Metals, such as iron from the corrosion of steel structures used in industrial applications such as PCCC, can help to catalyze these reactions. Various oxidative degradation studies have shown how O 2 concentrations in flue gas and, to a lesser extent, temperature influence the extent of oxidative degradation. Accurately measuring the O 2 solubility, commonly referred to as dissolved oxygen (DO), in a quick, continuous, and efficient manner in aqueous amine solvents should contribute to determine the effectiveness of mitigation strategies for oxidative degradation. Knowing that commercial PCCC amine solvents contain components beyond water, amine, carbonate species and CO 2 , this investigation was conducted to determine the oxygen solubility changes of common aqueous amines solutions with commonly used and published solvent additives. The impact of carbon loadings with and without the additives was also examined. A commercial dissolved oxygen probe was used to measure the DO concentrations and compared them against standard Winkler Method titration values. The results show that antifoam shows minimal change in [DO]. MBT yielded lower DO values, and NaVO 3 showed a higher DO concentration due to interferences. These results indicate that most common amine solvent additives should be expected to minimally impact oxygen solubility and amine oxidative degradation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Proton Conducting Sulfonated Poly(Ionic Liquid) Block Copolymers

Herein, we report the synthesis of proton-conducting sulfonated poly(ionic liquid) block copolymers (S-PILBCPs) containing one block with sulfonic acid (sulfonated styrene, SS) and the other with an IL moiety (vinylbenzylmethylimidazolium bis(trifluoromethylsulfonyl)imide, VBMIm-TFSI) using reversible addition–fragmentation chain-transfer (RAFT) polymerization and post-polymerization modifications (i.e., functionalization, anion exchange reactions, and sulfonation). The S-PILBCPs uniquely conjoin the SS block with mobile protons (H + ) and the PIL block with mobile anions (TFSI – ), where multiple highly desired properties, including high proton conductivity (from the SS block), and high IL-philicity and oxygen solubility (from the PIL block) can exist compartmentally within a microphase separated morphology (evidenced by differential scanning calorimetry (DSC) and small-angle X-ray scattering (SAXS)). High ion conductivity of 79.7 mS/cm at a PIL block composition of 21.6 mol % was observed at 80 °C and 90% relative humidity (RH) (comparable to the benchmark Nafion ionomer). This work successfully demonstrates the design of S-PILBCPs as a new material platform and showcases its promise as an ionomer for proton exchange membrane fuel cells (PEMFCs) as they simultaneously and compartmentally combine proton conductivity and oxygen solubility. Furthermore, these benefits have recently been leveraged to achieve substantial improvement in oxygen reduction reaction (ORR) activity and subsequently fuel cell performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Tailoring critical Al concentration to form external Al 2 O 3 scale on Ni–Al alloys by computational approach

Abstract Nickel (Ni)‐based superalloys for high‐temperature applications are often designed to form a continuous and slow‐growing oxide scale by adding Al and Cr and other beneficial elements. In the present work, the critical Al concentration in Ni–Al alloys needed to establish an α‐Al 2 O 3 scale in contrast to internal oxide formation is predicted as a function of temperature by means of the CALPHAD approach coupled with models in the literature, which account for the thermodynamics and kinetics of oxidation. The present thermodynamic remodeling of the Ni–O system results in a better agreement with experimental data of oxygen solubility in Ni at high temperatures. The oxygen solubility is combined with kinetic parameters to determine oxygen permeability in Ni, and the critical Al concentration needed to establish an α‐Al 2 O 3 scale at a given exposure temperature. Good agreement is found with available experimental data for both oxygen permeability and critical Al concentration, indicating the capacity of the CALPHAD approach to tailor oxidation resistance for materials of interest using thermodynamic and kinetic knowledge.

Ross, Austin↗
DOE OSTI2020

Effects of Fluorinated Diluents in Localized High‐Concentration Electrolytes for Lithium–Oxygen Batteries

Abstract A stable electrolyte is critical for practical application of lithium–oxygen batteries (LOBs). Although the ionic conductivity and electrochemical stability of the electrolytes have been extensively investigated before, their oxygen solubility, viscosity, volatility, and the stability against singlet oxygen ( 1 O 2 ) still need to be comprehensively investigated to provide a full picture of the electrolytes, especially for an open system such as LOBs. Herein, a systematic investigation is reported on the localized high‐concentration electrolytes (LHCEs) using different fluorinated diluents in comparison with those of conventional electrolytes. The physical properties and activation energies for reactions with singlet oxygen ( 1 O 2 ) of these electrolytes are calculated by density functional theory. The electrochemical performances of LOBs using these electrolytes are compared. This study reveals that the correlation between the stability of the electrolytes and their physical and electrochemical properties depends strongly on the diluents in LHCEs. Therefore, it shines light on the rational design of new electrolytes for LOBs.

Kwak, Won‐Jin↗
DOE OSTI2020

Deposit geometry and oxygen concentration spatial variations due to composition change in printed functionally graded components

Functionally graded materials (FGMs) with site specific chemical composition are commonly manufactured by directed energy deposition (DED). Although previous work fabricated an FGM with a compositional variation between a ferritic and austenitic alloy, difficulties arose due to variations in deposit shape with composition change. This problem also occurs for FGMs in literature; however, unlike other cases, the thermophysical properties of these two alloys were similar throughout the build. Here, we investigate the role of chemical composition and surface-active elements on deposit geometry during the manufacture of FGMs by laser DED. Single-track experiments for the relevant FGM compositions are analyzed with results from a well-tested, three-dimensional, transient numerical heat transfer and fluid flow model and thermodynamic calculations. Experiments showed deposit shape varied as a function of composition for constant laser power and scan speed. Thermodynamic analysis indicated that the oxygen solubility in the fusion zone varied significantly for each composition used for the FGM. Numerical modeling revealed that the change in fluid flow caused by Marangoni convection due to dissolved oxygen in the fusion zone were mainly responsible for the changes in deposit shape observed in experiments. Finally, because oxygen can be introduced into the fusion zone through the feedstock as well as the surrounding atmosphere, these findings elucidate a previously unconsidered aspect of process control during DED fabrication of FGMs.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Catalytic Autoxidation for Depolymerization of Multilayer Plastic Films

Recycling multilayer plastic films is challenged by a diversity of polymers, prompting development of new recycling methods. For the depolymerization of mixed polymers like those in multilayer films, metal-catalyzed autoxidation offers a versatile chemical recycling method to deconstruct multiple polymers to useful oxygenates. Here, we demonstrate that catalytic autoxidation is effective for depolymerizing multilayer films across diverse chemistries. We investigated conditions for a model polyethylene substrate using a Co, Mn, and Br cocatalyst system, achieving full carbon closure with oxygenated small molecules contributing up to 48 mol% carbon. Subsequently, we characterized product distributions for several common polymers used in multilayer films using high-resolution mass spectrometry (HRMS) and developed analytical methods to quantify the resulting complex product streams. Optimized conditions for polyethylene were applied to 11 multilayer plastic films containing 10 different polymers, including films with nonpolymeric potential disrupters like aluminum foil and titanium dioxide, showing that catalytic autoxidation is effective across a broad range of polymer types and is resistant to disrupters and additives. The generation of CO 2 in these reactions overall suggests that both reaction engineering and modifications to the reaction conditions will be required to achieve higher yields of soluble oxygenated products.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Hydrogen defects in LaBi 2 O 4 X (X = Cl, Br, and I) Sillén oxyhalide phases and their impacts on ionic transport

Sillén oxyhalides have recently emerged as promising materials for both photocatalytic and ionic transport applications, yet the role of likely-ubiquitous hydrogen-related defects in these layered compounds remains largely unexplored. Here, we employ first-principles defect calculations to investigate incorporation energetics for hydrogen- and oxygen-related defects, as well as their migration barriers in LaBi 2 O 4 X (X = Cl, Br, I) phases. We find that hydrogen interstitials, particularly protonic species (H i + ), are readily accommodated within the open Bi–O layers. Protons compete with oxygen vacancy donors (V O 2+ ) and charge-compensate with oxygen interstitial acceptors (O i 2− ). By linking hydrogen defect formation to water- and oxygen-related redox equilibria, we reveal that V O 2+ facilitates H i + incorporation, while O i 2− promotes interstitial hydroxide formation, establishing a direct connection between proton and oxide-ion transport. Calculated migration barriers indicate that ionic diffusion is confined to Bi–O layers with low barriers of 0.20–0.25 eV for H i + and 0.14–0.25 eV for V O 2+ , suggesting that the materials contain intrinsic pathways for mixed ionic conduction. These results provide a microscopic picture of hydrogen behavior in Sillén oxyhalides and point to design strategies for integrating protonic and oxide-ion transport in layered oxyhalide electrolytes. Band-edge alignment analysis shows that LaBi 2 O 4 I provides the optimal combination of hydrogen solubility, oxygen defect stability, and mixed ionic conductivity, highlighting its potential for low-temperature electrochemical and energy-conversion applications. Overall, this work establishes the defect-driven origin of hydrogen transport in Sillén oxyhalides and expands their applicability beyond photocatalysis to mixed ionic conduction and hydrogen electrochemistry.

Energy - Conversion↗
DOE OSTI2022

Integration of a high oxygen permeability ionomer into polymer electrolyte membrane fuel cell cathodes for high efficiency and power density

In this work, we present a study on the integration of a high oxygen permeability ionomer (HOPI) with high durability carbon supported platinum (Pt/C) catalysts to prepare cathode catalyst layers (CCLs) for polymer electrolyte membrane fuel cells (PEMFCs). A key motivation is the production of PEMFCs with high efficiency and durability for heavy-duty fuel cell vehicles. Our results from integrating a pre-commercial HOPI with robust, state-of-the-art catalysts with medium and low surface area carbon supports show significant increases in specific activities (67% increase over the standard commercial ionomer) at low current densities and reduced oxygen (O 2 ) transport resistances (R O2 ’s) at high current densities, enabling both higher efficiency and peak power density. The reduction in the R O2 with the HOPI is most significant at low relative humidity (RH), due to its more rigid backbone structure resisting compaction at lower water contents. In our ink optimization analysis, we show that the HOPI in this study achieves its peak performance with an ionomer to carbon ratio (I/C) of 0.6 and a moderately alcohol-rich ink solvent when fabricating catalyst layers by the decal method with an automatic wet film coater.

08 HYDROGEN↗
DOE OSTI2025

Revisiting the Effects of Seed Liquid Water Content on Isoprene Secondary Organic Aerosol Growth

Aerosol liquid water content (LWC) has been shown to enhance partitioning of water-soluble oxygenated organic vapors into the aerosol particles and facilitate aqueous chemistry, impact SOA formation, composition, and physicochemical properties. Here, this study examines the effect of aerosol liquid water content (LWC) on isoprene SOA formation using effloresced and deliquesced ammonium sulfate ((NH 4 ) 2 SO 4 ) and sodium chloride (NaCl) seed particles in an environmental chamber with photo-oxidation extending over hours under moderate relative humidity (50%-60%). Our findings indicate that isoprene SOA mass yield is not significantly influenced (p value >> 0.05) by the phase state or the chemical identity of the seed particles within a 3–4-hour reaction time scale. Detailed molecular analysis using advanced high resolution mass spectrometry indicates that while both effloresced and deliquesced seed types produced similar molecular formula distributions, deliquesced (NH 4 ) 2 SO 4 slightly favored the production of less volatile compounds. Depth-profiling analysis by single particle mass spectrometry confirmed that isoprene SOA predominantly located on the surfaces of particles with core-shell morphologies, with partial dissolution of the effloresced inorganic salt observed even below the deliquescence relative humidity (DRH) of salt. This finding suggests that assuming dry salt core particles do not interact with SOA coatings, based on salt deliquescence points, may overlook important aqueous chemistry. These results emphasize the critical role of reaction time scale and mixing state on SOA formation and call for further research to understand LWC effects on SOA from different precursors.

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

Optimization of Oxygen Electrode Combined with Soluble Catalyst to Enhance the Performance of Lithium-Oxygen Battery

Lithium-air batteries possess a high theoretical energy density among the current battery technologies, and are expected to become the driving power for electric vehicles. However, the practical application of lithium air batteries is handicapped by their poor cycle life, high over-charge potential and low energy efficiency. Numerous studies have performed to improve the kinetics of the electrochemical reaction. Making a good oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) catalyst system is under intense scrutiny. In this work, we report a rational design of air electrode, which derives from biomass and presents a three-dimensional porous carbon architecture with high specific surface and large volume expansion coefficient. Combining with a soluble catalyst, this oxygen electrode presents an ultrahigh areal specific capacity of 7.95 mAh/cm 2 and a long cycling life up to 1000 cycles with suppressed polarization (about 0.46 V). Finally, the greatly improved overall performance is due to the synergetic effect of the novel designed oxygen electrode capable of mediating the redox mediators to trigger the ORR and OER process.

25 ENERGY STORAGE↗
DOE OSTI2026

Structural Origins of High MoO 3 Solubility in Peraluminous Borosilicate Glasses

Molybdenum (Mo) imposes strict loading limits in conventional borosilicate nuclear waste glasses due to the tendency of tetrahedral molybdate [MoO 4 ] 2− species to phase-separate and crystallize as alkali molybdates. Here, we demonstrate an unprecedented 13.96 wt % (7.51 mol %) MoO 3 solubility in peraluminous sodium aluminoborosilicate glasses a ∼15× increase over their peralkaline counterparts. Using Raman spectroscopy, multinuclear and dipolarcorrelation magic angle spinning nuclear magnetic resonance (MAS NMR), electron paramagnetic resonance (EPR), and scanning transmission electron microscopy (STEM)-energy dispersive spectroscopy (EDS), we reveal that Nadeficient, low optical basicity conditions stabilize octahedral MoO 6 units, which polymerize into molybdite-like Mo−O clusters dispersed within the glass matrix. These Mo-rich clusters suppress the formation of depolymerized [MoO 4 ] 2− environments typically responsible for Na 2 MoO 4 precipitation and instead promote the formation of Na 2 Mo 2 O 7 as the saturation phase. Concurrently, Mo solubility drives the conversion of AlO 4 − to higher-coordination AlO 5 species, liberating Na + that is subsequently sequestered in molybdate-rich domains. The combined evolution of Mo coordination, modifier redistribution, and network depolymerization provides a mechanistic basis for the markedly enhanced Mo solubility in peraluminous compositions. These findings establish new structural guidelines for designing aluminoborosilicate waste forms with substantially greater capacity to incorporate Mo-rich nuclear waste streams.

Amorphous materials↗
DOE OSTI2021

Ineffectiveness of ultrasound at low frequency for treating per- and polyfluoroalkyl substances in sewage sludge

Concerns have been raised about per- and polyfluoroalkyl substances (PFAS) in sewage sludge given the urgent need of finding suitable disposal methods for sludge. Here in this study, we evaluated the effect of ultrasonication on PFAS changes in sewage sludge. It was revealed that although ultrasonication at 20 kHz increased the soluble chemical oxygen demand (SCOD) of treated sewage sludge, this technique was ineffective for degrading perfluoroalkyl acids (PFAAs) and their precursors. Ultrasonic treatment for longer time (>15 min) led to concentration increase of perfluorooctanoic acid (PFOA), perfluoroheptanoic acid (PFHpA), and perfluorohexanoic acid (PFHxA) in the liquid phase, possibly due to their release from disrupted sludge flocs during cavitation. Adding permanganate (10 mM) to the ultrasonic system could also enhance the disruption of sludge particles, resulting in higher concentrations of PFOA and PFHxA in the solid phase and PFOA, PFHpA, PFHxA, and perfluorobutanesulfonic acid (PFBS) in the liquid phase. Overall, ultrasonic pretreatment at 20 kHz and 0.7 W/mL is unlikely to remove PFAS from sewage sludge. Instead, it could increase the risk of PFAS pollution upon final sludge disposal. Effective treatment technologies are thus demanded if PFAS in sludge are regulated.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

In anaerobic reactors the microbial community structure depends on feed type, with no “keystone” species tied to COD removal

Two-stage anaerobic digestion (AD) systems provide treatment for high strength wastewater with high stability and performance. Encapsulation technology can intensify AD to facilitate the separation of the solids retention time from the hydraulic retention time (HRT), offering lower HRTs, smaller reactors, and high effluent quality. To support successful deployment, however, the encapsulated community must contain all the needed microorganisms for successful treatment and be flexible enough to treat a variety of wastewaters. Here, a two-stage system was investigated in which microbial cultures were enriched on various high-strength wastewaters in suspended flow-through systems to determine how feed type influenced performance and microbial community structure. The hypothesis was that specific genera, or so-called “keystone species” would positively correlate to organic carbon degradation for a given feed, enabling construction of a well-functioning community for encapsulation. Results showed that the number of total bacteria (as 16S rRNA gene copies) did not correlate to soluble chemical oxygen demand (sCOD) removal, indicating that the community structure and/or members were important for good performance. Results also showed that feed type strongly influenced carbon removal and microbial community structure for 1st-stage fermenting communities, but not 2nd-stage methanogenic communities. In this study, the “core” community members were defined as organisms common to all of either the 1st- or 2nd-stage reactors irrespective of the feed they received and were present in at least 50% of the samples throughout the entire experiment. “Unique” community members were specific to a single feed, and hence, only present in either the 1st- or 2nd-stage reactors receiving that feed. In both 1st- and 2nd-stage communities, only one core genera and no unique genera were positively and significantly correlated to sCOD removal. Verification experiments performed with encapsulated communities showed that organisms identified in flow-through system and correlated with carbon degradation, though not significantly, seemed to be important for performance. Our results suggest that one cannot construct a community containing specific populations in lieu of enrichment. Nevertheless, a single diverse encapsulated anaerobic community should provide good (>80%) carbon removal when fed a variety of influents, if time is provided for enrichment after deployment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A Guideline to Mitigate Interfacial Degradation Processes in Solid‐State Batteries Caused by Cross Diffusion

Abstract Diffusion of transition metals across the cathode–electrolyte interface is identified as a key challenge for the practical realization of solid‐state batteries. This is related to the formation of highly resistive interphases impeding the charge transport across the materials. Herein, the hypothesis that formation of interphases is associated with the incorporation of Co into the Li 7 La 3 Zr 2 O 12 lattice representing the starting point of a cascade of degradation processes is investigated. It is shown that Co incorporates into the garnet structure preferably four‐fold coordinated as Co 2+ or Co 3+ depending on oxygen fugacity. The solubility limit of Co is determined to be around 0.16 per formula unit, whereby concentrations beyond this limit causes a cubic‐to‐tetragonal phase transition. Moreover, the temperature‐dependent Co diffusion coefficient is determined, for example, D 700 °C = 9.46 × 10 −14 cm 2 s −1 and an activation energy E a = 1.65 eV, suggesting that detrimental cross diffusion will take place at any relevant process condition. Additionally, the optimal protective Al 2 O 3 coating thickness for relevant temperatures is studied, which allows to create a process diagram to mitigate any degradation with a minimum compromise on electrochemical performance. This study provides a tool to optimize processing conditions toward developing high energy density solid‐state batteries.

Chemistry↗