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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Baselining Activity and Stability of ORR Catalysts and Electrodes for Proton Exchange Membrane Fuel Cells for Heavy-Duty Applications

Activity and stability of electrodes with Pt and PtCo alloy catalysts supported on high surface area carbon, hereafter to as a-Pt/C and d-PtCo/C, were evaluated for heavy-duty applications. Both catalysts had nearly identical Pt loading (50-wt% Pt on carbon and 0.25 mg Pt cm −2 ) and had undergone thermal treatment to stabilize them by growing the average particle size to 4–5 nm. Both were subjected to 90,000 (90 k) standard accelerated stress tests (AST) cycles consisting of 0.6–0.95 V square wave potentials, 3-s hold at upper and lower potential limits in H 2 /N 2 at 1.5 atm, 80 °C and 100% RH. Test protocols were developed to monitor the performance losses and characterize them in terms of activity for the oxygen reduction reaction (ORR), oxygen transport in the electrode and proton transport in the membrane and cathode catalyst layer. Despite the nearly double initial ORR activity, the PtCo/C electrode degraded faster due to the leaching of Co from the catalyst that had started even before the imposition of the AST potential cycles. Commensurate with Co leaching, Co poisoning of ionomer is responsible for the inferior performance of d-PtCo/C electrode at high current densities both before and after AST.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2024

Advanced Electrode Structures for Proton Exchange Membrane Fuel Cells: Current Status and Path Forward

Abstract Proton exchange membrane fuel cells (PEMFCs) have demonstrated their viability as a promising candidate for clean energy applications. However, performance of conventional PEMFC electrodes, especially the cathode electrode, suffers from low catalyst utilization and sluggish mass transport due to the randomly distributed components and tortuous transport pathways. Development of alternative architectures in which the electrode structure is controlled across a range of length scales provides a promising path toward overcoming these limitations. Here, we provide a comprehensive review of recent research and development of advanced electrode structures, organized by decreasing length-scale from the millimeter-scale to the nanometer-scale. Specifically, advanced electrode structures are categorized into five unique architectures for specific functions: (1) macro-patterned electrodes for enhanced macro-scale mass transport, (2) micro-patterned electrodes for enhanced micro-scale mass transport, (3) electrospun electrodes with fiber-based morphology for enhanced in-plane proton transport and through-plane O 2 transport, (4) enhanced-porosity electrodes for improved oxygen transport through selective inclusion of void space, and (5) catalyst film electrodes for elimination of carbon corrosion and ionomer poisoning. The PEMFC performance results achieved from each alternative electrode structure are presented and tabulated for comparison with conventional electrode architectures. Moreover, analysis of mechanisms by which new electrode structures can improve performance is presented and discussed. Finally, an overview of current limitations and future research needs is presented to guide the development of electrode structures for next generation PEMFCs. Graphical Abstract Development of improved electrode architectures with the control of structure on length scales ranging from millimeters to nanometers could enable a new generation of fuel cells with increased performance and reduced cost. This paper presents an in-depth review and critical analysis of recent developments and future outlook on the design of advanced electrode structures.

25 ENERGY STORAGE↗
DOE OSTI2025

Understanding and design of interstitial oxygen conductors

Highly efficient oxygen-active materials that react with, absorb, and transport oxygen is essential for fuel cells, electrolyzers and related applications. While vacancy-mediated oxygen-ion conductors have long been the focus of research, they are limited by high migration barriers at intermediate temperatures (400–600 °C), which hinder their practical applications. In contrast, interstitial oxygen conductors exhibit significantly lower migration barriers enabling higher ionic conductivity at lower temperatures. This review systematically examines both well-established and recently identified families of interstitial oxygen-ion conductors, focusing on how their unique structural motifs such as corner-sharing polyhedral frameworks, isolated polyhedral, and cage-like architectures, facilitate low migration barriers through interstitial and/or interstitialcy diffusion mechanisms. A central discussion of this review focuses on the evolution of design strategies, from targeted donor doping, element screening, to physical-intuition descriptor material screening and machine learning approach, which leverage computational tools to explore vast chemical spaces in search for new interstitial conductors. The success of these strategies demonstrates that a significant, largely unexplored space remains for discovering high-performing interstitial oxygen conductors. Crucial features enabling high-performance interstitial oxygen diffusion include the availability of electrons for oxygen reduction and sufficient structural flexibility with accessible volume for interstitial accommodation and migration. This review concludes with a forward-looking perspective, proposing a knowledge-driven methodology that integrates current understanding with data-centric approaches to identify promising interstitial oxygen conductors outside traditional search paradigms. These approaches are expected to significantly accelerate the development of high-performance interstitial oxygen conductors for a variety of oxygen-active applications, ultimately paving the way for more efficient and sustainable energy technologies.

Interstitial oxygen conductors↗
NASA NTRS1971

Kinetic limitations on the diffusional control theory of the ablation rate of carbon.

It is shown that the theoretical maximum oxidation rate is limited in many cases even at temperatures much higher than 1650 deg K, not by oxygen transport, but by the kinetics of the carbon-oxygen reaction itself. Mass-loss rates have been calculated at air pressures of 0.01 atm, 1 atm, and 100 atm. It is found that at high temperatures the rate of the oxidation reaction is much slower than has generally been assumed on the basis of a simple linear extrapolation of Scala's 'fast' and 'slow' rate expressions. Accordingly it cannot be assumed that a transport limitation inevitably must be reached at high temperatures.

Maahs, H. G.↗
NASA NTRS1985

A systems analysis of the erythropoietic responses to weightlessness. Volume 2: Description of the model of erythropoiesis regulation. Part A: Model for regulation of erythropoiesis. Part B: Detailed description of the model for regulation of erythropoiesis

A mathematical model of the erythropoiesis on total red blood cell mass is presented. The loss of red cell mass has been a consistent finding during space flight. Computer simulation of this phenomenon required a model that could account for oxygen transport, red cell production, and red cell destruction. The elements incorporated into the feedback regulation loop of the model are based on the accepted concept that erythrocyte production is governed by the balance between oxygen supply and demand in the body. The mechanisms and pathways of the control circuit include oxygenation of hemoglobin and oxygenation of tissues by blood transport and diffusional processes. Other features of the model include a variable oxygen-hemoglobin affinity, and time delays which represent time for erythropoietin (erythrocyte-stimulating hormone) distribution in plasma, and time for maturation of the erythrocytes in bone marrow.

Leonard, J. I.↗
NASA NTRS1998

"2001: A Space Odyssey" Revisited--The Feasibility of 24 Hour Commuter Flights to the Moon Using NTR Propulsion with LUNOX Afterburners

The prospects for "24 hour" commuter flights to the Moon, similar to that portrayed in 2001: A Space Odyssey but on a more Spartan scale, are examined using two near term, "high leverage" technologies--liquid oxygen (LOX)-augmented nuclear thermal rocket (NTR) propulsion and "lunar-derived" oxygen (LUNOX) production. Ironrich volcanic glass, or "orange soil," discovered during the Apollo 17 mission to Taurus-Littrow, has produced a 4% oxygen yield in recent NASA experiments using hydrogen reduction. LUNOX development and utilization would eliminate the need to transport oxygen supplies from Earth and is expected to dramatically reduce the size, cost and complexity of space transportation systems. The LOX-augmented NTR concept (LANTR) exploits the high performance capability of the conventional liquid hydrogen (LH2)-cooled NTR and the mission leverage provided by LUNOX in a unique way, LANTR utilizes the large divergent section of its nozzle as an "afterburner" into which oxygen is injected and supersonically combusted with nuclear preheated hydrogen emerging front the engine's choked sonic throat--essentially "scramjet propulsion in reverse." By varying the oxygen-to-hydrogen mixture ratio, the LANTR engine can operate over a wide range of thrust and specific impulse (Isp) values while the reactor core power level remains relatively constant. The thrust augmentation feature of LANTR means that "big engine" performance can be obtained using smaller, more affordable, easier to test NTR engines. The use of high-density LOX in place of low-density LH2 also reduces hydrogen mass and tank volume resulting in smaller space vehicles. An implementation strategy and evolutionary lunar mission architecture is outlined which requires only Shuttle C or "in-line" Shuttle-derived launch vehicles, and utilizes conventional NTR-powered lunar transfer vehicles (LTVs), operating in an "expendable mode" initially, to maximize delivered surface payload on each mission. The increased payload is dedicated to installing "modular" LUNOX production units with the intent of supplying LUNOX to lunar landing vehicles (LLVS) and then LTVs at the earliest possible opportunity. Once LUNOX becomes available in low lunar orbit (LLO), monopropellant NTRs would be outfitted with an oxygen propellant module, feed system and afterburner nozzle for "bipropellant" operation. Transition to a "reusable" mission architecture now occurs with smaller, LANTR-powered LTVs delivering approximately 400% more payload on each piloted round trip mission than earlier expendable "all LH2" NTR systems. As initial lunar outposts grow to eventual lunar settlements and LUNOX production capacity increases, the LANTR concept can enable a rapid "commuter" shuttle capable of 24 hour "one way" trips to and from the Moon, A vast deposit of"iron-rich" volcanic glass beads identified at just one candidate site--located at the southeastern edge of Mare Serenitatis--could supply, sufficient LUNOX to support daily commuter flights to the Moon for the next 9000 years!

Borowski, Stanley K.↗
NASA NTRS2001

"2001: A Space Odyssey" Revisited: The Feasibility of 24 Hour Commuter Flights to the Moon Using NTR Propulsion with LUNOX Afterburners

The prospects for "24 hour" commuter flights to the Moon. similar to that portrayed in 2001: A Space Odyssey but on a more Spartan scale. are examined using two near term. "high leverage" technologies-liquid oxygen (LOX)-augmented nuclear thermal rocket (NTR) propulsion and "lunar-derived" oxygen (LUNOX) production. Iron-rich volcanic glass. or "orange soil," discovered during the Apollo 17 mission to Taurus-Littrow. has produced a 4% oxygen yield in recent NASA experiments using hydrogen reduction. LUNOX development and utilization would eliminate the need to transport oxygen supplies from Earth and is expected to dramatically reduce the size, cost and complexity of space transportation systems. The LOX-augmented NTR concept (LANTR) exploits the high performance capability of the conventional liquid hydrogen (LH2)-cooled NTR and the mission leverage provided by LUNOX in a unique way. LANTR utilizes the large divergent section of its nozzle as an "afterburner" into which oxygen is injected and supersonically combusted with nuclear preheated hydrogen emerging from the engine's choked sonic throat-essentially "scramjet propulsion in reverse." By varying the oxygen-to-hydrogen mixture ratio, the LANTR engine can operate over a wide range of thrust and specific impulse (Isp) values while the reactor core power level remains relatively constant. The thrust augmentation feature of LANTR means that "big engine" performance can be obtained using smaller. more affordable. easier to test NTR engines. The use of high-density LOX in place of low-density LH2 also reduces hydrogen mass and tank volume resulting in smaller space vehicles. An implementation strategy and evolutionary lunar mission architecture is outlined which requires only Shuttle C or "in-line" Shuttle-derived launch vehicles, and utilizes conventional NTR-powered lunar transfer vehicles (LTVs), operating in an "expendable mode" initially, to maximize delivered surface payload on each mission. The increased payload is dedicated to installing "modular" LUNOX production units with the intent of supplying LUNOX to lunar landing vehicles (LLVs) and then LTVs at the earliest possible opportunity. Once LUNOX becomes available in low lunar orbit (LLO), monopropellant NTRs would be outfitted with an oxygen propellant module, feed system and afterburner nozzle for "bipropellant" operation. Transition to a "reusable" mission architecture now occurs with smaller, LANTR-powered LTVs delivering approximately 400% more payload on each piloted round trip mission than earlier expendable "all LH2" NTR systems. As initial lunar outposts grow to eventual lunar settlements and LUNOX production capacity increases, the LANTR concept can enable a rapid "commuter" shuttle capable of 24 hour "one way" trips to and from the Moon. A vast deposit of "iron-rich" volcanic glass beads identified at just one candidate site - located at the southeastern edge of Mare Serenitatis - could supply sufficient LUNOX to support daily commuter flights to the Moon for the next 9000 years'.

Borowski, Stanley K.↗
NASA NTRS2003

2001: A Space Odyssey Revisited: The Feasibility of 24 Hour Commuter Flights to the Moon Using NTR Propulsion with LUNOX Afterburners

The prospects for 24 hour commuter flights to the Moon, similar to that portrayed in 2001: A Space Odyssey but on a more Spartan scale, are examined using two near term, high leverage technologies: liquid oxygen (LOX)-augmented nuclear thermal rocket (NTR) propulsion and lunar-derived oxygen (LUNOX) production. Iron-rich volcanic glass, or orange soil, discovered during the Apollo 17 mission to Taurus-Littrow, has produced a 4 percent oxygen yield in recent NASA experiments using hydrogen reduction. LUNOX development and utilization would eliminate the need to transport oxygen supplies from Earth and is expected to dramatically reduce the size, cost and complexity of space transportation systems. The LOX-augmented NTR concept (LANTR) exploits the high performance capability of the conventional liquid hydrogen (LH2)-cooled NTR and the mission leverage provided by LUNOX in a unique way. LANTR utilizes the large divergent section of its nozzle as an afterburner into which oxygen is injected and supersonically combusted with nuclear preheated hydrogen emerging from the engine's choked sonic throat, essentially scramjet propulsion in reverse. By varying the oxygen-to-hydrogen mixture ratio, the LANTR engine can operate over a wide range of thrust and specific impulse (Isp) values while the reactor core power level remains relatively constant. The thrust augmentation feature of LANTR means that big engine performance can be obtained using smaller, more affordable, easier to test NTR engines. The use of high-density LOX in place of low density LH2 also reduces hydrogen mass and tank volume resulting in smaller space vehicles. An implementation strategy and evolutionary lunar mission architecture is outlined which requires only Shuttle C or in-line Shuttle-derived launch vehicles, and utilizes conventional NTR-powered lunar transfer vehicles (LTVs), operating in an expendable mode initially, to maximize delivered surface payload on each mission. The increased payload is dedicated to installing modular LUNOX production units with the intent of supplying LUNOX to lunar landing vehicles (LLVs) and then LTVs at the earliest possible opportunity. Once LUNOX becomes available in low lunar orbit (LLO), monopropellant NTRs would be outfitted with an oxygen propellant module, feed system and afterburner nozzle for bipropellant operation. Transition to a reusable mission architecture now occurs with smaller, LANTR-powered LTVs delivering ~400% more payload on each piloted round trip mission than earlier expendable all LH2 NTR systems. As initial lunar outposts grow to eventual lunar settlements and LUNOX production capacity increases, the LANTR concept can enable a rapid commuter shuttle capable of 24 hour one way trips to and from the Moon. A vast deposit of iron-rich volcanic glass beads identified at just one candidate site located at the southeastern edge of Mare Serenitatis could supply sufficient LUNOX to support daily commuter flights to the Moon for the next 9000 years!

Borowski, Stanley↗
DOE OSTI2026

Stereochemically‐Controlled Fluorinated Copolymers for Selectively Permeable Barrier Applications

Selective oxygen permeability coupled with low water vapor transmission is essential for biomedical and packaging applications requiring controlled oxygen flux under humid conditions. However, most high‐performance barrier polymers depend on perfluoroalkyl substances (PFAS), whose persistence and regulatory restrictions limit their long‐term applicability. We designed a series of stereocontrolled thiol‐yne‐based polyesters, including both fluorinated and non‐fluorinated variants, for selective oxygen permeability with considerable water barrier performance. Tailoring polymer crystallinity and morphology tuned both oxygen transport and mechanical properties. Fluorinated polymers demonstrated enhanced hydrophobicity and water resistance while maintaining oxygen diffusivity within a range relevant to oxygen‐sensing applications. Structure–property relationships were elucidated through small‐ and wide‐angle X‐ray scattering, revealing semi‐crystalline domains influenced by fluorine content and dithiol chain length. Barrier performance was rigorously evaluated via water vapor transmission rate and dynamic vapor sorption, showing reduced water uptake with increasing dithiol monomer length and crystallinity. In conclusion, this work introduces a PFAS‐free alternative to conventional barrier materials and establishes a tunable materials platform with potential relevance for biomedical devices and packaging systems requiring controlled oxygen permeability.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Highly Durable Fluorinated High Oxygen Permeability Ionomers for Proton Exchange Membrane Fuel Cells

For proton exchange membrane fuel cells to be cost-competitive in light- and heavy-duty vehicle applications, their Pt content in the catalyst layers needs to be lowered. However, lowering the Pt content results in voltage losses due to high local oxygen transport resistances at the ionomer–Pt interface. It is therefore crucial to use ionomers that have higher oxygen permeability than Nafion. In this paper, novel high oxygen permeability ionomers (HOPIs) are presented, with up to five times higher oxygen permeability than Nafion, synthesized by copolymerization of perfluoro-2,2-dimethyl-1,3-dioxole (PDD) with perfluoro(4-methyl-3,6-dioxaoct-7-ene) sulfonyl fluoride (PFSVE). PDD is the source of higher permeability due to its open ring structure, while PFSVE provides ionic conductivity. Optimization of PDD content and equivalent weight enables increased fuel cell performance, mainly at high current densities, where HOPIs can achieve power densities >1.25 W cm -2 and exceed the 0.8 A cm -2 U.S. Department of Energy durability target by losing only 4.5 mV, which is over six times less than 30 mV. Finally, the interactions between HOPI and SO 3 - groups with a PtCo/C catalyst are also elucidated here at a fundamental level.

25 ENERGY STORAGE↗
DOE OSTI2020

IHS-60 Stored Energy Analysis

The IHS-60 consists of a General Purpose Heat Source (GPHS) Fueled Clad (FC) that has been hot isostatically pressed to eliminate the gap between the iridium clad and the fuel pellet, thus preventing differential motion between the pellet and the clad in shock and vibration environments. The vented FC is enclosed within a Molybdenum barrier comprising the liner body and the lower support member. The slip- t Molybdenum liner members serve as a mechanical barrier to plutonia contact of the tantalum alloy (T-111) strength member in the event the iridium clad should fail. The slip- t liner is not a barrier to gaseous transport, so a tantalum getter is installed near the vent region of the FC to preclude potential oxygen transport to the T-111 interior surface. The T-111 strength member encloses the Molybdenum liner assembly and provides for both helium gas retention and isotope fuel containment under impact and external pressure environments. It is surrounded by an outer clad of Hastelloy-S which protects the strength member from external oxidation and corrosive sources during nominal operation and in the event of off-nominal operation or accidents. Both the strength member and outer clad parts are closed with seal welds. The strength member and outer clad are the primary containment members of the 60-Watt IHS. The iridium clad contains the fuel pellet during nominal operation and mild accident environments, but it is not considered to be a primary containment member.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1998

The Oxidation of AlN in Dry and Wet Oxygen

The oxidation kinetics of AlN containing 3.5 wt% Y2O3 were studied by thermogravimetric analysis in dry oxygen and 10% H2O/balance oxygen at temperatures between 1000 and 1200 C for times between 48 and 100 h. The oxidation kinetics for AlN in dry oxygen were parabolic and of approximately the same magnitude and temperature dependence as other alumina forming materials. In this case, diffusion of oxygen and/or aluminum through the alumina scale is the rate limiting mechanism. The oxidation kinetics for AlN in wet oxygen were nearly linear and much more rapid than rates observed in dry oxygen. Numerous micropores were observed in the alumina formed on AIN in wet oxygen. These pores provide a fast path for oxygen transport. The linear kinetics observed in this case suggest that the interface reaction rate of AlN with wet oxygen is the oxidation rate limiting step.

Opila, Elizabeth↗
DOE OSTI2021

Migration Kinetics of Surface Ions in Oxygen-Deficient Perovskite During Topotactic Transitions

Oxygen diffusivity and surface exchange kinetics underpin the ionic, electronic, and catalytic functionalities of complex multivalent oxides. Towards understanding and controlling the kinetics of oxygen transport in emerging technologies, it is highly desirable to reveal the underlying lattice dynamics and ionic activities related to oxygen variation. In this study, the evolution of oxygen content is identified in real-time during the progress of a topotactic phase transition in La 0.7 Sr 0.3 MnO 3-δ epitaxial thin films, both at the surface and throughout the bulk. Using polarized neutron reflectometry, a quantitative depth profile of the oxygen content gradient is achieved, which, alongside atomic-resolution scanning transmission electron microscopy, uniquely reveals the formation of a novel structural phase near the surface. Surface-sensitive X-ray spectroscopies further confirm a significant change of the electronic structure accompanying the transition. The anisotropic features of this novel phase enable a distinct oxygen diffusion pathway in contrast to conventional observation of oxygen motion at moderate temperatures. The results provide insights furthering the design of solid oxygen ion conductors within the framework of topotactic phase transitions.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Dynamic properties of the thermosphere inferred from Pioneer Venus mass spectrometer measurements

The data obtained by the Pioneer Venus spectrometer experiments indicate that the day-night temperature contrast on Venus is associated with wind velocities of about 200 m/s which transport oxygen, helium, and hydrogen toward the night side. A mass exchange with the mesosphere commensurate with an eddy diffusion coefficient of 3 x 10 to the 7th is required to buffer the horizontal advection so as to reproduce the observed day time bulge in oxygen and the small diurnal variations in helium. The observed time response and magnitude of the day-night density variations require transport processes to be effective over time periods between five and ten days, implying a superrotation rate or prevailing winds in excess of 50 m/s at the equator. Nonlinear mass transport results in wave steepening and contributes to the amplification of the density extrema in hydrogen and helium.

Mayr, H. G.↗
NASA NTRS2001

Reaction Kernel Structure of a Slot Jet Diffusion Flame in Microgravity

Diffusion flame stabilization in normal earth gravity (1 g) has long been a fundamental research subject in combustion. Local flame-flow phenomena, including heat and species transport and chemical reactions, around the flame base in the vicinity of condensed surfaces control flame stabilization and fire spreading processes. Therefore, gravity plays an important role in the subject topic because buoyancy induces flow in the flame zone, thus increasing the convective (and diffusive) oxygen transport into the flame zone and, in turn, reaction rates. Recent computations show that a peak reactivity (heat-release or oxygen-consumption rate) spot, or reaction kernel, is formed in the flame base by back-diffusion and reactions of radical species in the incoming oxygen-abundant flow at relatively low temperatures (about 1550 K). Quasi-linear correlations were found between the peak heat-release or oxygen-consumption rate and the velocity at the reaction kernel for cases including both jet and flat-plate diffusion flames in airflow. The reaction kernel provides a stationary ignition source to incoming reactants, sustains combustion, and thus stabilizes the trailing diffusion flame. In a quiescent microgravity environment, no buoyancy-induced flow exits and thus purely diffusive transport controls the reaction rates. Flame stabilization mechanisms in such purely diffusion-controlled regime remain largely unstudied. Therefore, it will be a rigorous test for the reaction kernel correlation if it can be extended toward zero velocity conditions in the purely diffusion-controlled regime. The objectives of this study are to reveal the structure of the flame-stabilizing region of a two-dimensional (2D) laminar jet diffusion flame in microgravity and develop a unified diffusion flame stabilization mechanism. This paper reports the recent progress in the computation and experiment performed in microgravity.

Takahashi, F.↗
NASA NTRS1971

Metabolic effects of artificial environments

The mechanisms by which inert gases influence metabolism were investigated from several viewpoints. Groups of rats were exposed at the thermal neutral temperature of the respective mixtures, to normoxic (P sub A 02 = 100 mm Hq) environments with argon, helium or nitrogen as the diluent at a total pressure of one atmosphere. The possible influence of diluent gases on oxygen transport to the cell was examined with hypoxic (P sub A O2 = 70 mm Hg) mixtures of the same diluent gases. Metabolic measurements included food, water, and oxygen consumption, CO2 production, hematocrit and the rate C-14O2 of expiration subsequent to intraperitoneal injection of acetate-1-C-14 or glucose UL-C-14. Argon-exposed animals showed a consistently decreased metabolic rate while, on the other hand, helium-exposed rats did not significantly alter metabolic rate relative to nitrogen. Certain indices, including acetate and glucose utilization, suggested that helium attenuated the imposed hypoxia at the cellular level while argon facilitated it as compared with nitrogen. These results suggest that metabolic influence of helium is largely thermal in nature while argon has a significant direct metabolic effect and that diluent gases may selectively influence oxygen availability to the interior of the cell.

Jordan, J. P.↗
DOE OSTI2023

New High-Entropy Perovskite Oxides with Increased Reducibility and Stability for Thermochemical Hydrogen Generation

This project aims to design, synthesize, and test a transformative class of High-Entropy Perovskite Oxides (HEPOs) as redox oxides to enable thermochemical hydrogen generation with improved stability, kinetics, and efficiency. These developed HEPOs are expected to demonstrate improved kinetics with oxygen surface exchange coefficient ( k > 7.5×10 -4 cm/s) in Budget Period (BP) 1, retain its structural stability in a broad range of oxygen non-stoichiometry (Δδ > 0.15) at a low operating reduction temperature of T red < 1400°C in BP 2, and deliver a H 2 yield of over 400 µmol per gram of oxide and high stability with less than 20% degradation after at least 50 cycles in BP 3. This project is feasible due to the unique thermodynamic properties (simultaneously increased reducibility and phase stability) and kinetic characters (stability against particle coarsening and potentially enhanced oxygen transport and surface reaction kinetics) of such HEPOs, and it is enabled by a unique active learning computational design approach. Computational studies have been conducted to investigate the oxygen vacancy formation in complex perovskite systems. * Accurate prediction of V O .. concentration with disordered A-site cations in Fe-based high-entropy perovskite oxides * Combined MC/DFT computation elucidates the mechanism of Co preference on the redox due to the strain introduced by local distortion. In this project, we explored a large number (~150) of perovskite compositions, which are listed in Tables 2 – 4). * All perovskite specimens have been synthesized through a high-throughput high-energy ball milling process, followed by the conventional sintering process. * XRD, SEM/EDS and TGA were performed to confirm the crystal structure, phase homogeneity and oxygen non-stoichiometry for compositionally complex perovskite oxides (CCPOs). * 110 compositions show single-phase from XRD * Unusual aliovalent doping effects in medium-entropy perovskite compositions. * V-shape relation between Δδ vs. x (La 1-x Sr x )(Mn 1/3 Fe 1/3 Ti 1/3 )O 3 * The highest reported hydrogen production for the CCPOs made in this project ( T re = 1350 ºC 30 min, T Ox = 1100 ºC 30 min) * B-site mixing (La 0.8 Sr 0.2 )(Mn 0.2 Fe 0.2 Co 0.4 Al 0.2 )O 3 : 89.97 ± 2.73 mmol H2 /mol oxide (395 ± 10 μmol/g oxide ) (i) No phase transformation during reactions when Co molar ratio is less than 61% (ii) Balance between intrinsic kinetics (oxygen surface exchange) and thermodynamics (oxygen non-stoichiometry) (iii) Preference of Co identified by in-situ XPS * A-site mixing (La 1/6 Pr 1/6 Nd 1/6 Gd 1/6 Ba 1/6 Sr1/6)MnO 3 : 98.48 mmol H2 /mol oxid e (~415 μmol/g oxide )

08 HYDROGEN↗
DOE OSTI2021

Linking Perfluorosulfonic Acid Ionomer Chemistry and High-Current Density Performance in Fuel-Cell Electrodes

Transport phenomena are key in controlling the performance of electrochemical energy-conversion technologies and can be highly complex, involving multiple length scales and materials/phases. Material designs optimized for one reactant species transport however may inhibit other transport processes. We explore such trade-offs in the context of polymer-electrolyte fuel-cell electrodes, where ionomer thin films provide the necessary proton conductivity but retard oxygen transport to the Pt reaction site and cause interfacial resistance due to sulfonate/Pt interactions. We examine the electrode overall gas-transport resistance and its components as a function of ionomer content and chemistry. Low-equivalent-weight ionomers allow better dissolved-gas and proton transport due to greater water uptake and low crystallinity but also cause significant interfacial resistance due to the high density of sulfonic acid groups. These effects of equivalent weight are also observed via in situ ionic conductivity and CO displacement measurements. Of critical importance, the results are supported by ex situ ellipsometry and X-ray scattering of model thin-film systems, thereby providing direct linkages and applicability of model studies to probe complex heterogeneous structures. Structural and resultant performance changes in the electrode are shown to occur above a threshold sulfonic-group loading, highlighting the significance of ink-based interactions. Furthermore, our findings and methodologies are applicable to a variety of solid-state energy-conversion devices and material designs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗