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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

The Role of (Delta)C-13 in the Search for Reduced Organics on the Surface of Mars

The capabilities of the Sample Analysis at Mars (SAM) instrument suite on the Mars Science Laboratory (MSL) to detect trace amounts of organic carbon compounds are unprecedented, and MSL may be the first mission to reveal the presence of organic carbon on Mars. The search for reduced organic carbon on Mars is inextricably tied to: a) the preservation potential of the environment from which we take a solid sample, and b) the evolved gas analysis (EGA) techniques used by SAM to release volatiles from this solid sample. Several prospective targets have been identified for sample analysis at Gale Crater. Stratigraphic sequences of phyllosilicates and sulfates at Gale are thought to represent a period of global climate transition from a moderate pH lacustrine environment to an evaporitic environment, both of which could sequester organic carbon (Thomson et al. 2011). The sediment mound in Gale Crater contains a range of lithologies suggesting changes in redox conditions, and evidence of both lacustrine and fluvial depositional processes, which may have transported organic carbon from the layer in which it formed and resulted in its preservation elsewhere within the crater (Anderson and Bell, 2010). Inverted channel fills suggest erosion resistant material that could serve to preserve organics originally deposited in a low energy aqueous environment. The lithology sampled will affect not only the preservation of organics, but also our ability to detect organics during our evolved gas analysis, based on the sample matrix. For example, reduced organics may be trapped in the mineral structure, and thermal evolution of these organics will occur during thermal decomposition of the host mineral. If organics are occluded in minerals that have very high thermal decomposition temperatures, they may be, in effect, "too well preserved," and difficult to detect during EGA. Alternatively, the possible presence of perchlorate, or other strong oxidants in surface regolith, may result in destruction of structural information identifying organic molecules before reaching the QMS on SAM via oxidation to C02 during heating. If this is the case, the stable carbon isotopic composition (delta 13C) of the C02 evolved and measured by the Tunable Laser Spectrometer (TLS) on SAM may help identify the presence of organics. On Earth, biological activity can cause large fractionations of 13C/12C, which can preserved in sedimentary deposits and distinguish the organic products of biotic processes from inorganic atmospheric and geological reservoirs. It is plausible that similar fractionations could occur on Mars and be preserved in reduced organic matter in sediments. Bulk delta 13C measurements alone may not reveal a signature of trace organic carbon that may be present along with inorganic carbon. If both organic and inorganic carbon compounds are present, it may be possible to detect the organic carbon by comparing the 013C of pyrolysis and combustion experiments. The TLS on SAM is capable of obtaining high precision measurements of delta13C from C02 evolved during pyrolysis and combustion of solid regolith samples. Because carbonates are expected to be present at abundances of 0.1-1 % in Martian soil, and organics in the ppb range (Webster and Mahaffy, 2011), analog samples must represent this mix of reduced organic carbon and carbonate. The work presented here will examine the use of delta13C of C02 produced during combustion of bulk Mars analog samples as a proxy for detection of reduced organic carbon.

Stern, J. C.↗
NASA NTRS2018

EcAMSat: Small Satellite to Examine E. coli's Response in Microgravity to the Antibiotic Gentamicin

We have successfully flown the EcAMSat (Escherichia coli Antimicrobial Satellite) free-flyer mission. This was a 6U small satellite that autonomously conducted an experiment in low Earth orbit to explore the impact of the space environment on antibiotic resistance in uropathogenic E. coli (UPEC) and the role a particular sigma factor plays in the response. After being held in stasis during transport to orbit, two strains†a wildtype UPEC and an isogenic mutant with a deleted gene that encodes a sigma factor†were grown to stationary phase in a fluidic card inside EcAMSat's payload, then incubated with three concentrations of the antibiotic gentamicin. The payload then administered alamarBlue®, a redox indicator, into all wells of the fluidic card. The cells were then incubated for 144 hours and metabolic activity was measured optically using the payloads' LED and detector system. Data were then telemetered to the ground and compared to a control experiment conducted in an identical satellite in a lab. The results of this experiment will help us better understand important therapeutic targets for treating bacterial infections on Earth and in space. Such targets are particularly relevant to deep-space and long-duration missions where crew may be more susceptible to infection and treatments for them may work differently.

antibiotic↗
DOE OSTI2021

A Sweet H 2 S/H 2 O 2 Dual Release System and Specific Protein S-Persulfidation Mediated by Thioglucose/Glucose Oxidase

H 2 S and H 2 O 2 are two redox regulating molecules that play important roles in many physiological and pathological processes. While each of them has distinct biosynthetic pathways and signaling mechanisms, the crosstalk between these two species is also known to cause critical biological responses such as protein S-persulfidation. So far, many chemical tools for the studies of H 2 S and H 2 O 2 have been developed, such as the donors and sensors for H 2 S and H 2 O 2 . However, these tools are normally targeting single species (e.g. only H 2 S or only H 2 O 2 ). As such, the crosstalk and synergetic effects between H 2 S and H 2 O 2 can hardly been studied with those tools. Here, we report a unique H 2 S/H 2 O 2 dual donor system by employing 1-thio-ß-D-glucose and glucose oxidase (GOx) as the substrates. This enzymatic system can simultaneously produce H 2 S and H 2 O 2 in a slow and controllable fashion, without generating any bio-unfriendly byproducts. This system was demonstrated to cause efficient S-persulfidation on proteins. In addition, we expanded the system to thiolactose and thioglucose-disulfide, therefore, additional factors (ß-galactosidase and cellular reductants) could be introduced to further control the release of H 2 S/H 2 O 2 . This dual release system should be useful for future research on H 2 S and H 2 O 2 .

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

Reactive Transport Modeling of Hydrogen Production from Serpentinization of Olivine

Hydrogen production from serpentinization of ultramafic rocks represents a promising natural pathway for generating carbon-free energy, yet its kinetics and controlling factors remain incompletely understood. A key challenge in advancing serpentinization research lies in the heterogeneity of porosity and permeability in rocks, which leads to nonuniform fluid velocity fields, as well as uncertainties in estimating reactive surface area and identifying appropriate mineral reaction equilibria. Additional complexities arise from the role of dissolved SiO 2 , Fe 2+ /Fe 3+ partitioning, and the limited effect of pH variations within the strongly alkaline regime on hydrogen yields. These challenges hinder straightforward extrapolation from laboratory tests to practical applications of hydrogen production from natural rocks. Here, in this work, we address these questions using a simulation-based reactive transport modeling framework calibrated against controlled laboratory experiments reported elsewhere. The model couples geochemical kinetics, multiphase flow, and mineralogical feedbacks, enabling systematic evaluation of how surface area, dissolved silica concentration, Fe redox state, temperature, and pressure govern serpentinization and H2 generation. We find that surface area exerts the strongest control on reaction rates and hydrogen yields, while Fe 2+ /Fe 3+ ratios act as secondary modulators. Elevated dissolved silica concentrations suppress hydrogen production but accelerate serpentine precipitation, whereas increasing pH beyond 12 within the strongly alkaline regime produces only marginal gains. Finally, we demonstrate that integrating targeted experiments with calibrated simulations offers a powerful and efficient approach for predicting hydrogen yields and assessing parameter trade-offs in industrial-scale applications. This integration can substantially reduce the experimental burden while improving predictive capability, thereby enhancing both the mechanistic understanding and the practical feasibility of hydrogen production from serpentinization.

08 HYDROGEN↗
DOE OSTI2020

Controlling Pt Crystal Defects on the Surface of Ni–Pt Core–Shell Nanoparticles for Active and Stable Electrocatalysts for Oxygen Reduction

A strategy of direct growth of Pt on Ni was used to create and control Pt crystal defects on the surface of Ni–Pt core–shell nanoparticles. The control over the types of defects was easily achieved by changing the surfactant system. Here, in this work, two types of crystal defects have been introduced into Ni–Pt core–shell nanoparticles: polycrystalline shells with multiple grain boundaries and step-edge shells with undercoordinated atoms at corners and steps. We show that the step-edge shell has a higher specific activity for the oxygen reduction reaction (ORR), while the thinner polycrystalline shell results in a higher activity per mass and stability. Our results suggest that Ni–Pt core–shell nanoparticles with a thin Pt shell that have high density of crystal defect should be targeted for high performance ORR catalysts.

36 MATERIALS SCIENCE↗
NASA NTRS2018

EcAMSat: A Small Satellite Flown to Explore the Role a Sigma Factor Plays in E. coli's Response to the Antibiotic Gentamicin

We have successfully flown the EcAMSat (Escherichia coli Antimicrobial Satellite) free-flyer mission. This was a 6U (six unit - CubeSat) small satellite that autonomously conducted an experiment in low Earth orbit to explore the impact of the space environment on antibiotic resistance in uropathogenic E. coli (UPEC) and the role a particular sigma factor plays in the response. After being held in stasis during transport to orbit, two strains - a wildtype UPEC and an isogenic mutant with a deleted gene that encodes a sigma factor - were grown to stationary phase in a fluidic card inside EcAMSat's payload, then incubated with three concentrations of the antibiotic gentamicin. The payload then administered alamarBlue (registered trademark), a redox indicator, into all wells of the fluidic card. The cells were then incubated for 144 hours and metabolic activity was measured optically using the payloads' LED (Light-Emitting Diode) and detector system. Data were then telemetered to the ground and compared to a control experiment conducted in an identical satellite in a lab. The results of this experiment will help us better understand important therapeutic targets for treating bacterial infections on Earth and in space. Such targets are particularly relevant to deep-space and long-duration missions where crew may be more susceptible to infection and treatments for them may work differently.

small satellite↗
DOE OSTI2020

Biaxial Strains Mediated Oxygen Reduction Electrocatalysis on Fenton Reaction Resistant L1 0 ‐PtZn Fuel Cell Cathode

Abstract PtM alloy catalysts (e.g., PtFe, PtCo), especially in an intermetallic L1 0 structure, have attracted considerable interest due to their respectable activity and stability for the oxygen reduction reaction (ORR) in proton exchange membrane fuel cells (PEMFCs). However, metal‐catalyzed formation of ·OH from H 2 O 2 (i.e., Fenton reaction) by Fe‐ or Co‐containing catalysts causes severe degradation of PEM/catalyst layers, hindering the prospects of commercial applications. Zinc is known as an antioxidant in Fenton reaction, but is rarely alloyed with Pt owing to its relatively negative redox potential. Here, sub‐4 nm intermetallic L1 0 ‐PtZn nanoparticles (NPs) are synthesized as high‐performance PEMFC cathode catalysts. In PEMFC tests, the L1 0 ‐PtZn cathode achieves outstanding activity (0.52 A mg Pt −1 at 0.9 V iR ‐free , and peak power density of 2.00 W cm −2 ) and stability (only 16.6% loss in mass activity after 30 000 voltage cycles), exceeding the U.S. DOE 2020 targets and most of the reported ORR catalysts. Density function theory calculations reveal that biaxial strains developed upon the disorder‐order (A1L1 0 ) transition of PtZn NPs would modulate the surface PtPt distances and optimize PtO binding for ORR activity enhancement, while the increased vacancy formation energy of Zn atoms in an ordered structure accounts for the improved stability.

Liang, Jiashun↗
DOE OSTI2024

Direct Conversion of CO 2 to Olefins over a Cr 2 O 3 /ZSM-5@CaO Cooperative and Bifunctional Material Under Isothermal Conditions

Direct conversion of point-source CO 2 into fine chemicals over cooperative and bifunctional materials (BFMs) – composed of adsorbents and catalysts – has emerged as a promising approach to improve the energy efficiency of the carbon capture and conversion processes. In this study, a bifunctional material consisting of Cr 2 O 3 /ZSM-5 catalyst and CaO adsorbent was developed and tested in the CO 2 -oxidative dehydrogenation of propane (CO 2 –ODHP) for reactive capture of CO 2 in a fixed bed reactor. First, CaO was prepared using two distinct methods: solid-state and citrate sol–gel. The citrate sol–gel method resulted in small and finely-distributed CaO particles, allowing more accessible sites for CO 2 adsorption. Consequently, a high CO 2 adsorption capacity of ~14 mmol/g was achieved with fast adsorption kinetics compared to CaO prepared by the solid-state method. The CaO adsorbent was then combined with the Cr 2 O 3 /ZSM-5 catalyst for BFM synthesis and tested in the CO 2 –ODHP process, targeting propylene production. The BFM was extensively characterized to provide insights into the BFM’s surface chemistry, morphology, and reaction mechanism in the reactive capture process of CO 2 –ODHP. The results revealed that under isothermal adsorption–reaction conditions at 600 °C, a propane conversion of 22.5%, a propylene selectivity of 55.3%, and an olefin selectivity of 67.3% were achieved. The excellent propylene selectivity was attributed to the catalyst acidity and redox property of the Cr 2 O 3 /ZSM-5 catalyst, which facilitated the reaction pathway of propane dehydrogenation in the process of CO 2 –ODHP. Overall, this study renders Cr 2 O 3 /ZSM-5@CaO as promising BFMs with high CO 2 capture capacity and catalytic activity for integrated CO 2 capture and conversion in the ODHP reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Synergistic effect of polyaniline on stabilizing Pt nanoparticles in PEMFCs†

The stability of Pt nanoparticles on a carbon support is crucial for the lifespan of polymer electrolyte membrane fuel cells as well as other electrocatalysis systems such as electrolyzers. Here we took the approach of utilizing the covalently grafted polyaniline on carbon to stabilize Pt nanoparticles by simultaneously alleviating the particle migration and mitigating the Ostwald ripening, which are two major mechanisms for loss of the catalyst stability. A comprehensive investigation of the stability and performance of Pt catalyst nanoparticles on these supports reveals that the polyaniline can shift the Pt L edge binding energy and the Pt 4f peak energy, leading to the increased redox potential of the Pt nanoparticles and making them more resistant to oxidation. Interestingly, the highest polyaniline density (50 wt%) does not show the best catalyst stability, rather, the second (33 wt%) demonstrates the best catalyst stability among these catalysts. Combining the XPS, XAS and fuel cell stability studies, we concluded that the locations of the Pt nanoparticles over the polyaniline layer on the carbon surface depend on the surface density of the polyaniline over the carbon surface. The Pt nanoparticles in the 50 wt% polyaniline catalyst are wrapped by the polyaniline polymer but do not sit directly on the carbon surface, while Pt nanoparticles in the 33 wt% polyaniline catalyst sit on the carbon surface and are densely surrounded by the polyaniline polymer. The results show that the mass activity loss is 12.5% while the ECSA (electrochemically active surface area) loss is 37.1% after 30k cycles of accelerating stress test for the 33 wt% polyaniline catalyst, far exceeding the DOE 2020 target for MEA (i.e., mass activity loss < 50%, and ECSA loss < 40%). Overall, the polyaniline has a synergistic effect on mitigating the surface migration and slowing down the Ostwald ripening to stabilize the Pt nanoparticles in fuel cells. The novel strategy to stabilize Pt nanoparticles using polyaniline opens a new pathway in the development of highly stable catalysts: relying on the functionalization group on the carbon support, instead of just focusing on the catalyst itself.

Li, Chenzhao↗
DOE OSTI2021

Discovery of Energy Storage Molecular Materials Using Quantum Chemistry-Guided Multiobjective Bayesian Optimization

Redox flow batteries (RFBs) are a promising technology for stationary energy storage applications due to their flexible design, scalability, and low cost. In RFBs, energy is carried in flowable redoxactive materials (redoxmers) which are stored externally and pumped to the cell during operation. Further improvements in the energy density of RFBs necessitates redoxmer designs with wider redox potential windows and higher solubility. Additionally, designing redoxmers with a fluorescence-enabled self-reporting functionality allows monitoring of the state of health of RFBs. To accelerate the discovery of redoxmers with desired properties, state-of-the- art machine learning ( ML) methods, such as multiobjective Bayesian optimization (MBO), are useful. Here, we first employed density functional theory calculations to generate a database of reduction potentials, solvation free energies, and absorption wavelengths for 1400 redoxmer molecules based on a 2,1,3-benzothiadiazole (BzNSN) core structure. From the computed properties, we identified 22 Pareto-optimal molecules that represent best trade-off among all of the desired properties. We further utilized these data to develop and benchmark an MBO approach to identify candidates quickly and efficiently with multiple targeted properties. With MBO, optimal candidates from the 1400-molecule data set can be identified at least 15 times more efficiently compared to the brute force or random selection approach. Importantly, we utilized this approach for discovering promising redoxmers from an unseen database of 1 million BzNSN-based molecules, where we discovered 16 new Pareto-optimal molecules with significant improvements in properties over the initial 1400 molecules. Furthermore, we anticipate that this active learning technique is general and can be utilized for the discovery of any class of functional materials that satisfies multiple desired property criteria.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Mixed Ionic Electronic Conducting Quaternary Perovskites: Materials by Design for Solar Thermochemical Hydrogen

The innovative research conducted by Arizona State University and Princeton University in the project "Mixed Ionic-Electronic Conducting Quaternary Perovskites: Materials by Design for Solar Thermochemical Hydrogen" marks a significant stride forward in thermochemical water splitting. Through an intricate blend of computational design and experimental validation, the project delved into the promising potential of Mixed Ionic Electronic Conducting (MIEC) perovskites. These complex materials, characterized by their unique redox-active nature and adaptability in stoichiometry, present a promising frontier for efficient solar thermochemical hydrogen production. Firstly, the research enhanced the science by utilizing state-of-the-art computational methodologies to unravel the nuanced chemical potentials of MIEC perovskites. By simulating various off-stoichiometric scenarios and redox conditions, the team was able to predict material behaviors under diverse environmental conditions, a feat unachievable through conventional experimental methodologies alone. This approach not only fast-tracks the material screening process, significantly reducing the time from laboratory re-search to practical application, but also uncovers trends and correlations that are pivotal for future materials innovation. Regarding technical effectiveness, the project stands out in its economic feasibility. Traditional methods of materials discovery are often marred by high costs and extensive timeframes, owing to the iterative nature of experimental processes. However, by employing theoretical computations and validating these findings with targeted experiments, the project introduced a cost-effective paradigm for materials discovery and the first ever prediction, synthesis, and preliminary validation of a material solely from computational and theoretical considerations. This synergy between computation and experimentation expedites the discovery of optimal materials conducive to high-efficiency solar-to-hydrogen conversion processes. Furthermore, the public stands to benefit substantially from this research. The success of MIEC perovskites in solar thermochemical applications heralds a shift towards lower cost and lower electricity input for clean hydrogen production, hence potentially impacting climate and energy resilience. By improving the efficiency of solar-to-hydrogen conversions, the research paves the way for reduced dependency on fossil fuels, addressing the urgent global need for accessible and renewable energy sources. Moreover, the project's advancements contribute to scientific literacy in renewable energy technologies, empowering society through knowledge and spurring future innovations. In essence, this research project demonstrates significant progress in the realm of advanced water splitting through solar thermochemistry. Through its groundbreaking approaches in computational materials science and its implications for real-world applications, it holds the promise of a cleaner, more energy-resilient future.

08 HYDROGEN↗
DOE OSTI2025

Bipolar plate flow channel designs for vanadium redox flow battery: a review

Vanadium redox flow battery is one of the preferred systems for grid scale energy storage due to long service life (>20000 cycles), higher efficiency (>85 %), deep discharge capability (>95 % DoD), and inherent scalability and safety. Among system components, flow field is most critical as it governs electrolyte distribution, mass transport and hydraulic performance. Here, this review examines emerging flow channel geometries, highlighting the impact of channel width (0.66 to 1.5 mm), depth (1 to 1.5 mm) and land width (0.5 to 1.5 mm) can reduce pressure drop to <10 kPa while enabling power densities above 600 mW.cm -2 . A key finding is that low channel width to depth ratio (<1) enhances voltage and energy efficiencies by improving under rib convection. The review also provides an overview of progress and perspective in bipolar plate materials, manufacturability, and shunt current mitigation strategies for stack scaling up. Cost analysis emphasizes the influence of flow field designs on the levelized cost of storage and pathways towards the US DOE's $\$$0.05 per kWh energy generation cost target. In addition, opportunities for AI/ML/DT tools assisted design and data driven optimization strategies are also outlined to accelerate next generation flow field development.

Efficiency optimization↗
DOE OSTI2023

Pathways to High-Power-Density Redox Flow Batteries

Redox flow batteries (RFBs) promise to fill a crucial missing link in the energy transition: inexpensive and widely deployable grid and industrial-scale energy storage for intermittent renewable electricity. While numerous lab-scale and demonstration-scale RFBs have been delivered, widespread commercial deployment is still limited by high electrolyte, stack, and balance of plant capital costs. Increasing the power density of RFBs is correlated with lower stack costs, primarily because the area needed for expensive electrode and membrane components to reach a target power density is reduced. Here, in the present contribution, we summarize the areal power densities reported for lab-scale RFBs, critically evaluate major pathways employed for power optimization, and identify opportunities for developing yet-higher power density systems.

25 ENERGY STORAGE↗
DOE OSTI2023

Optimizing the electron transport chain to sustainably improve photosynthesis

Abstract Genetically improving photosynthesis is a key strategy to boosting crop production to meet the rising demand for food and fuel by a rapidly growing global population in a warming climate. Many components of the photosynthetic apparatus have been targeted for genetic modification for improving photosynthesis. Successful translation of these modifications into increased plant productivity in fluctuating environments will depend on whether the electron transport chain (ETC) can support the increased electron transport rate without risking overreduction and photodamage. At present atmospheric conditions, the ETC appears suboptimal and will likely need to be modified to support proposed photosynthetic improvements and to maintain energy balance. Here, I derive photochemical equations to quantify the transport capacity and the corresponding reduction level based on the kinetics of redox reactions along the ETC. Using these theoretical equations and measurements from diverse C3/C4 species across environments, I identify several strategies that can simultaneously increase the transport capacity and decrease the reduction level of the ETC. These strategies include increasing the abundances of reaction centers, cytochrome b6f complexes, and mobile electron carriers, improving their redox kinetics, and decreasing the fraction of secondary quinone–nonreducing photosystem II reaction centers. I also shed light on several previously unexplained experimental findings regarding the physiological impacts of the abundances of the cytochrome b6f complex and plastoquinone. The model developed, and the insights generated from it facilitate the development of sustainable photosynthetic systems for greater crop yields.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

rlmolecule: A library for general-purpose material and molecular optimization using AlphaZero-style reinforcement learning

This library includes in-progress code for the optimization of materials and molecules using reinforcement learning. This project seeks to develop a generalized machine learning approach for optimizing targeted, and often complex, functional properties over the space of possible material structures, allowing faster identification of promising candidates. Electronic and transport properties of materials are determined by their molecular structure (for molecules) or their crystal structure (for in-organic crystalline materials). The atomic composition, bonding, and 3-D-spatial arrangement in these systems therefore represent a vast, discontinuous search space for optimal candidates. This library implements AlphaZero style reinforcement learning applied to two worked examples: the optimization of stable organic radicals for redox flow batteries, and the determination of stable electrolyte species for solid state batteries. The current code contains proof-of-concept results run on the Eagle HPC system, while the completed package will be a flexible tool for material optimization across of number of energy-relevant fields, which leverages cloud compute resources for the majority of the computational heavy lifting.

Biagioni, David↗
DOE OSTI2023

Regulating Catalytic Properties and Thermal Stability of Pt and PtCo Intermetallic Fuel-Cell Catalysts via Strong Coupling Effects between Single-Metal Site-Rich Carbon and Pt

Developing low platinum-group-metal (PGM) catalysts for the oxygen reduction reaction (ORR) in proton-exchange membrane fuel cells (PEMFCs) for heavy-duty vehicles (HDVs) remains a great challenge due to the highly demanded power density and long-term durability. Here, this work explores the possible synergistic effect between single Mn site-rich carbon (Mn SA -NC) and Pt nanoparticles, aiming to improve intrinsic activity and stability of PGM catalysts. Density functional theory (DFT) calculations predicted a strong coupling effect between Pt and MnN 4 sites in the carbon support, strengthening their interactions to immobilize Pt nanoparticles during the ORR. The adjacent MnN 4 sites weaken oxygen adsorption at Pt to enhance intrinsic activity. Well-dispersed Pt (2.1 nm) and ordered L1 2 -Pt 3 Co nanoparticles (3.3 nm) were retained on the Mn SA -NC support after indispensable high-temperature annealing up to 800 °C, suggesting enhanced thermal stability. Both PGM catalysts were thoroughly studied in membrane electrode assemblies (MEAs), showing compelling performance and durability. The Pt@Mn SA -NC catalyst achieved a mass activity (MA) of 0.63 A mg Pt –1 at 0.9 V iR-free and maintained 78% of its initial performance after a 30,000-cycle accelerated stress test (AST). The L1 2 -Pt 3 Co@Mn SA -NC catalyst accomplished a much higher MA of 0.91 A mg Pt –1 and a current density of 1.63 A cm –2 at 0.7 V under traditional light-duty vehicle (LDV) H 2 –air conditions (150 kPa abs and 0.10 mg Pt cm –2 ). Furthermore, the same catalyst in an HDV MEA (250 kPa abs and 0.20 mg Pt cm –2 ) delivered 1.75 A cm –2 at 0.7 V, only losing 18% performance after 90,000 cycles of the AST, demonstrating great potential to meet the DOE targets.

25 ENERGY STORAGE↗
DOE OSTI2023

SPUTTERED THIN FILMS FOR VERY HIGH POWER, EFFICIENT, AND LOW-COST COMMERCIAL SOFCS

The aim of this project was to leverage the low area specific resistance (ASR) of Redox’s GDC electrolyte-based cell architecture and increase solid oxide fuel cell (SOFC) efficiency (i.e., open circuit voltage, or OCV) without significantly increasing cell resistance. The key to achieving the increased SOFC efficiency is the introduction of a thin sputtered yttria stabilized zirconia (YSZ) electron-blocking layer and a thin sputtered gadolinia doped ceria (GDC) barrier layer on top of the half-cell substrate (i.e., anode and GDC electrolyte). A key initial effort of the project was to improve the quality of the half-cell substrate surface so that any remaining defects were significantly smaller than the desired film thickness. During lab-scale trials, we had to overcome challenges with film cracking during post-sputtering treatments (e.g., thermal anneals) as well as damage to the sputtering targets. After the initial lab-scale trials, the focus shifted toward the use of commercial scale sputtering equipment with a sputtering equipment manufacturer in the microelectronics industry. Using the commercial sputtering equipment, we deposited films with different variations of power, PO2, sputtering time, platen speed, etc. We then determined the combinations of sputtering conditions and post-sputtering treatments that yielded high-quality films without cracks or other significant defects. While thin films were deposited on cells as large as 10 cm by 10 cm, the processing was optimized using 4 cm by 4 cm cells. Cell performance was evaluated in stainless-steel test fixtures between 500 °C and 700 °C with hydrogen fuel fed to the anode and air fed to the cathode. Extensive studies allowed us to determine that modified cathode and cathode contact firing processes were required to achieve theoretical OCV. Moreover, use of the new firing processes resulted in the need for a modified cathode contact to achieve a low ASR. In summary, the project demonstrated the performance of high OCV (1.13 V at 650 °C) from sputtered layers and a low ASR (~0.25 Ohms-cm2 at 650 °C) resulting from a modification of cathode/contact processing and the introduction of alternative contact layers that are sufficient to yield a Gen-1 cell with a maximum power density of approximately 1.2 W/cm2. At an operating voltage of 0.74 V, this would yield a cell power density of ~1.1 W/cm2. While not utilized in this project, a Redox Gen-2 cell has a catalyst-infiltrated porous anode that reduces the ASR by more than 50% from that of the Gen-1 cells used in this project. Therefore, if the sputtered YSZ electron-blocking layer and GDC barrier layer are added to a Gen-2 half cell with a similar increase in OCV to the theoretical value of ~1.13 V at 650 °C, and if the same improvement in ASR (from that demonstrated in this project) is achieved when using the Gen-2 half-cell architecture as a sputtered cell substrate, then the power density at 0.74 Vop could be as high as ~2.6 W/cm2. The impact of such power density gains, while still maintaining high cell efficiency, and thus high system efficiency, is a dramatic decrease in system cost because the stack represents ~30-40% of the SOFC system cost.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2024

Neutrons in Structural Biology: Challenges and Opportunities (Workshop Report)

Gaining a thorough understanding of biological systems requires building our knowledge about biological processes from the level of atoms and electrons, and up to whole organisms. Such comprehensive knowledge will allow for a predictive understanding of complex biological systems behavior. It will guide us in the design and development of novel therapeutics and vaccines to tackle existing health threats and to prepare for future pandemics, and it will provide information necessary to create new biomaterials and bio-inspired technologies through manipulation of biological macromolecules, their assemblies, single cells and even microorganisms. Reaching these goals will require a synergistic combination of multiple experimental techniques with molecular calculations and predictive simulations, and the design and development of new techniques and capabilities that bridge current knowledge and technology gaps. Neutron scattering provides unique information about the biomacromolecular structure and function and can play a major role in achieving these goals. A workshop was held to engage the scientific community in identifying pressing challenges in biochemistry, structural biology, enzymology and structure-guided drug design not solved with the current neutron scattering technologies or utilizing other structural biology techniques such as X-ray crystallography, NMR, and cryo-EM. The workshop brought together structural biology, biochemistry and computational experts, as well as early career researchers and students, creating a forum for discussing scientific advancement and collaboration. The workshop included a one-day satellite training workshop where graduate students and postdoctoral researchers were educated in the application of neutron crystallography and small-angle scattering in structural biology. Furthermore, the Instrument Scientific Advisory Board (ISAB) for the development of a macromolecular neutron diffractometer at ORNL’s Second Target Station was introduced at the workshop. The major outcome was that neutrons can provide atomic-level understanding of biomacromolecular structure, function and dynamics which is of paramount importance for addressing the identified challenges. Neutron crystallography, in particular, can resolve long-standing biochemical issues regarding enzyme function by delineating the underlying chemistry and can have a major impact on the design of small-molecule therapeutics, especially in combination with molecular computation (quantum chemistry and molecular dynamics simulations) and the emerging artificial intelligence (AI)-assisted drug design technologies. The unique properties of neutrons, including their high sensitivity to hydrogen and their non-destructive nature, make them ideal probes of biological matter. There is a palpable need in the scientific community to expand and enhance the impact of neutron sciences on biology. Neutron crystallography is the only structural biology method capable of determining positions of all hydrogen atoms in proteins, nucleic acids and their complexes at near-physiological temperatures and of unstable species at cryogenic temperatures. Moreover, neutron analysis is non-ionizing, non-destructive and does not perturb the structure or redox chemistry of active site metal centers and clusters in proteins, which can be invaluable for studying radiation-sensitive metalloprotein complexes. Further, neutron energies used in scattering applications are similar to atomic motions, permitting neutron spectroscopies to characterize the dynamics of biomacromolecules on the picosecond to microsecond timescales. The different sensitivities of neutrons to protium (H) and deuterium (D) isotopes of hydrogen allow enhanced visibility of specific parts of biological complexes through isotopic labeling. The impact of neutrons will be most powerful when neutron scattering is combined with complementary experimental techniques that use photons and electrons, and with high-performance computing. The interconnection and mutuality of the experimental and theoretical capabilities will drive discoveries in biological and health sciences to generate more complete picture of complex biological systems. The major limitation in the field of biological neutron crystallography has been signal-to-noise, demanding large samples that are difficult to produce for the majority of biomacromolecules and limiting the applicability of this technique in biological sciences. A neutron crystallography instrument at the Second Target Station will revolutionize biological science with neutrons by engaging a large scientific community of structural biologists, enabling successful neutron diffraction experiments from radically smaller biomacromolecular crystals, resolving unanswered biochemical questions, and meaningfully contributing to rational drug design. The meeting highlighted 10 grand challenges that will be addressed with this advanced capability over the next decade and beyond, and the recommendations required to help address them are given below.

59 BASIC BIOLOGICAL SCIENCES↗