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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Rationally designed negative electrode for selective CO 2 -to-CO conversion in protonic ceramic electrochemical cells

Protonic ceramic electrochemical cells (PCECs) are solid-state electrochemical devices that employ proton-conducting oxides as electrolytes, which offer a promising approach for electrification of chemical manufacturing, including CO 2 reduction to produce value-added chemicals (e.g., CO). The primary advantage of PCECs is their intermediate operating temperatures (300–600 °C), which thermodynamically and kinetically favor the CO 2 reduction chemistry at the negative electrode. However, the conventional negative electrodes of PCECs, such as BaZr 0.8–x Ce x Y 0.2 O 3-δ -Ni or BaZr 0.8–x Ce x Y 0.1 Yb 0.1 O 3-δ -Ni, cannot reduce CO 2 to either CH 4 or CO with a selectivity of >99 %, leading to the production of a CO and CH 4 mixture. Herein, an oxide-supported in-situ exsolved Ni-Fe alloyed nanoparticle electrocatalyst, Sr 2 Fe 1.4 Mo 0.5 O 6-δ -Ni0.175 (SFM-Ni0.175), is first employed as the negative electrode of PCECs. The PCECs equipped with this new negative electrode selectively favor the CO 2 -to-CO conversion. A selectivity of ~100 % toward CO has been demonstrated over a wide range of operating temperatures (400–600 °C) and applied potentials/current densities. The negative electrode demonstrated in this work fully suppresses the CH 4 production. In situ diffuse reflectance infrared spectroscopy (DRIFTS) was performed to probe the CO 2 reduction mechanisms over both SFM-Ni0.175 and the traditional negative electrode (BCZYYb7111 +Ni), which indicates SFM-Ni0.175 inhibits the formation of formate species, leading to selective production of CO. Finally, this work validates that PCECs equipped with the rationally designed negative electrode can selectively manufacture chemicals.

25 ENERGY STORAGE↗
DOE OSTI2025

Ab initio calculations of overlap integrals for μ → e conversion in nuclei

The rate for μ → e conversion in nuclei is set to provide the most stringent test of lepton-flavor symmetry and a window into physics beyond the Standard Model. However, to disentangle new lepton-flavor-violating interactions, in combination with information from μ → ey and μ → 3e, it is critical that uncertainties at each step of the analysis be controlled and fully quantified. In this regard, nuclear response functions related to the coupling to neutrons are notoriously problematic, since they are not directly constrained by experiment. We address these shortcomings by combining ab initio calculations with a recently improved determination of charge distributions from electron scattering by exploiting strong correlations among charge, point-proton, and point-neutron radii and densities. We present overlap integrals for 27 Al, 48 Ca, and 48 Ti including full covariance matrices, allowing, for the first time, for a comprehensive consideration of nuclear structure uncertainties in the interpretation of μ → e experiments.

ab initio calculations↗
DOE OSTI2025

Process and environmental safety of thermochemical conversion of biomass

Biomass presents a promising opportunity for converting waste into valuable energy, fuels, and chemicals through various thermochemical processes, including hydrothermal carbonization, hydrothermal liquefaction, pyrolysis, gasification, and combustion. However, these processes operate under extreme conditions, introducing significant safety hazards that necessitate meticulous management to prevent accidents. This review discusses potential hazards, risk mitigation strategies, and safety management practices, emphasizing the importance of integrated safety measures into the design and operation of these processes. It also highlights the critical need for robust safety engineering and environmental management strategies tailored to each thermo-chemical process. As these processes transition from laboratory to industrial scale, there is an imperative to develop a clear and concise pathway for emerging industries to achieve regulatory compliance, achieve safety certification, and enable effective stewardship of potential fugitive emissions. By addressing safety and environmental concerns, stakeholders can optimize economic benefits, rural development, and achieve sustained domestic energy generation benefits offered by biomass conversion technologies. Further research on plant design optimization, operational safety, environmental evaluation standardization, and innovative waste management solutions will support the safe and effective scaling of these technologies, ultimately contributing to sustainable management and resource recovery.

09 - BIOMASS FUELS↗
DOE OSTI2023

High-voltage monocrystalline Si photovoltaic minimodules based on poly -Si/SiO x passivating contacts for high-power laser power conversion

By using photovoltaic cells under high-intensity laser illumination, much higher photoconversion efficiencies are obtained than under the solar spectrum. Here we demonstrate a monocrystalline Si based minimodule to convert laser light into electricity using edge-illuminated Si "minicells" based on polysilicon on silicon oxide passivating contacts. Ten fully metallized devices were stacked in series and illuminated from the edge, creating a high-voltage, low-current minimodule that mitigates resistive and Auger-Meitner losses. The minimodule shows a high open-circuit voltage of >5 V when tested under 1-Sun illumination and >7 V at higher illumination intensities when tested with a flash simulator. The fill factor in these minimodules is limited by shunting at low illuminations but reaches a maximum of ~78% for higher illumination intensities >40 Suns (current density >1200 mA/cm 2 ), indicating that the minimodules are not limited by series resistance up to 40 Suns. Under 1000 nm monochromatic light, we measure efficiencies >40% at > 40 Suns equivalent illumination, showing the potential of passivated contact Si cells for laser power conversion.

14 SOLAR ENERGY↗
DOE OSTI2024

Integrated Approach to CO 2 Capture and Conversion to Cyclic Carbonates under Solvent- and Additive-Free Conditions Utilizing the CO 2 Capture Solvent EEMPA

An integrated CO 2 capture and conversion to materials (IC 3 M) implementation utilizing a CO 2 capture solvent is an efficient approach to reduce the amount of CO 2 in the atmosphere while producing value-added chemicals. In this work, we demonstrate that the advanced water-lean CO 2 capture solvent, N-(2-Ethoxyethyl)-3-morpholinopropan-1-amine (EEMPA), can catalyze the cycloaddition reaction between CO 2 and propylene oxide to produce the value-added chemical propylene carbonate in an IC 3 M fashion. When excess propylene oxide is used relative to EEMPA, yields as high as 75% with 85% selectivity toward propylene carbonate can be achieved under solvent-free conditions without the need of additives/cocatalysts. The reaction temperature (120 °C) is comparable to that used in the thermal regeneration of the capture solvent under industrial conditions. Formation of an undesired amino alcohol side product was observed, but it may be reversible or avoidable with continued research despite the unsuccessful initial attempts. Finally, we show that this can be applied to other epoxides for the production of various cyclic carbonates.

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

MZA: A Data Conversion Tool to Facilitate Software Development and Artificial Intelligence Research in Multidimensional Mass Spectrometry

Modern mass spectrometry-based workflows employing hybrid instrumentation and orthogonal separations collect multidimensional data, potentially allowing deeper understanding in omics studies through adoption of artificial intelligence methods. However, the large volume of these rich data challenges existing data storage and access technologies, therefore precluding informatics advancements. Here we present MZA™ (pronounced m-za), the mass-to-charge (m/z) generic data storage and access tool designed to facilitate software development and artificial intelligence research in multidimensional mass spectrometry measurements. Composed by a data conversion tool and a simple file structure based on the HDF5 format, MZA provides easy, cross-platform and efficient programmatic access to raw MS-data, enabling fast development of new tools in data science programming languages such as Python and R. The software executable and example Python and R scripts are freely available at https://github.com/PNNL-m-q/mza.

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

Relief Zones Enhance the Durability of Ultrathin Membranes in Electrochemical Conversion Devices

Premature failures in electrochemical conversion systems often result when membrane electrode assemblies (MEAs) use ultrathin (≤15 μm-thick) polymer electrolyte membranes, susceptible to mechanical degradation from stress concentrations arising from device-level integration. Herein, relief zones were developed to mitigate mechanical degradation by alleviating excess and nonuniform compression across active areas. Relief zones, created through ablation of carbonaceous diffusion media, enable seamless adaptation across MEA dimensions without need for hardware modifications. Demonstrated using fuel cells as a case study, accelerated stress tests revealed a 6-fold lifetime improvement (∼1500 h) compared to conventional edge-protected MEAs, decoupling device-level engineering effects from material limitations.

accelerated stress test↗
DOE OSTI2025

Compositionally Complex Spinel Oxides as Conversion Anodes for Lithium-Ion Batteries

Four different compositionally complex multicomponent M 3 O 4 spinels containing 5–8 distinct metals were prepared by a rapid combustion synthesis method or solvothermal synthesis. High resolution synchrotron X-ray diffraction patterns show that the materials consist primarily of spinel phases with small amounts of rock salt impurities, and, in several samples, a minor amount of contracted spinel phase. Materials were investigated as conversion anodes in lithium half-cells and delivered significantly higher capacities than two-component MgFe 2 O 4 made by combustion synthesis. X-ray absorption near-edge structure (XANES) was used to estimate the oxidation states of the metals in the pristine, lithiated (discharged) and delithiated (charged) materials to better understand the redox processes in half cells that led to the improvement. Co, Ni, and Zn are reduced to low oxidation states during lithiation (cell discharge) but are only partially oxidized. The presence of a conductive metallic network that forms after lithiation is thought to account for the improved electrochemical characteristics. Interestingly, in most of the samples, iron is not fully reduced during initial lithiation unlike what happens with a set of related high entropy spinel ferrites studied previously. Finally, the improved electrochemical properties of these materials illustrates both the advantages of complexity and the difficulties in predicting their behavior.

25 ENERGY STORAGE↗
DOE OSTI2025

Linking Pressure to Electrochemical Evolution in Solid-State Conversion Cathode Composites

Conversion-type cathodes, such as sulfur, FeS 2 , and FeF 3 , offer high theoretical capacities in solid-state lithium batteries but are hindered by substantial volume changes during cycling, leading to interfacial contact loss, crack formation, and microstructural degradation. Here, we investigate the relationships between electrochemical, mechanical, and structural evolution in solid-state electrode composites with these three active materials. Using real-time stack-pressure monitoring, synchrotron X-ray absorption spectroscopy, and electrokinetic modeling, we elucidate how stress evolution is linked to reversible and irreversible redox reactions. Nonlinear stack pressure evolution in cells with sulfur, FeS 2 , and FeF 3 electrode composites is found to arise from material-specific volume changes, the balance of volume change between the working and counter electrode, and the formation of distinct reaction intermediates. The three materials exhibit distinct stack pressure evolution, which is closely related to the different reaction processes in the materials, as demonstrated with X-ray absorption spectroscopy measurements. Through mesoscale modeling, we relate the experimental measurements to species evolution at the particle scale and track the dynamic coexistence of intermediate phases. Our findings highlight the importance of designing for volume changes of a given active material in solid-state battery systems.

batteries↗
DOE OSTI2024

Impact of Drought Stress on Sorghum bicolor Yield, Deconstruction, and Microbial Conversion Determined in a Feedstocks-to-Fuels Pipeline

Sorghum is an attractive feedstock for biobased fuel and chemical production because it is familiar to farmers, naturally drought tolerant, and versatile as a food, feed, and fuel crop. Although sorghum is a promising feedstock, particularly in regions that experience drought stress, little is known about how drought conditions impact the ease of conversion of sorghum to fuels and products. This study combines agronomic field trials with a high-throughput experimental pipeline to explore the field performance and liquid biofuel (bisabolene) yields resulting from three sorghum types (photosensitive forage sorghum, optimized grain sorghum, and drought-resistant grain sorghum) grown under pre- and postflowering water limitations in two different California locations. Multiple drought treatments are compared to the control, as the timing (preflowering versus postflowering) of drought stress elicits different survival strategies and corresponding impacts on yield and composition. Forage-type sorghum maintained the highest biomass yields across all irrigation conditions and locations. Glucose and xylose yields resulting from ionic liquid pretreatment and enzymatic saccharification were not significantly impacted by irrigation treatments but differed by location and genotype. However, Rhodosporidium toruloides grown on the resulting plant hydrolysates unexpectedly produced higher titers of bisabolene for drought-stressed sorghum samples regardless of genotype.

09 BIOMASS FUELS↗
DOE OSTI2023

Enhanced CO 2 Reactive Capture and Conversion Using Aminothiolate Ligand–Metal Interface

Metallic catalyst modification by organic ligands is an emerging catalyst design in enhancing the activity and selectivity of electrocatalytic carbon dioxide (CO 2 ) reactive capture and reduction to value-added fuels. However, a lack of fundamental science on how these ligand–metal interfaces interact with CO 2 and key intermediates under working conditions has resulted in a trial-and-error approach for experimental designs. With the aid of density functional theory calculations, we provided a comprehensive mechanism study of CO 2 reduction to multicarbon products over aminothiolate-coated copper (Cu) catalysts. Our results indicate that the CO 2 reduction performance was closely related to the alkyl chain length, ligand coverage, ligand configuration, and Cu facet. The aminothiolate ligand–Cu interface significantly promoted initial CO 2 activation and lowered the activation barrier of carbon–carbon coupling through the organic (nitrogen (N)) and inorganic (Cu) interfacial active sites. Experimentally, the selectivity and partial current density of the multicarbon products over aminothiolate-coated Cu increased by 1.5-fold and 2-fold, respectively, as compared to the pristine Cu at –1.16 V RHE , consistent with our theoretical findings. Furthermore, this work highlights the promising strategy of designing the ligand–metal interface for CO 2 reactive capture and conversion to multicarbon products.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Carbon conversion on biophotonic leaf

A photodiode can trigger bias-free redox reactions but is often hindered by thermodynamic barriers. Now, a bacteria-conjugated silicon biophotochemical diode allows simultaneous conversion of various carbon molecules with high efficacy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Opening pathways for the conversion of woody biomass into sustainable aviation fuel via catalytic fast pyrolysis and hydrotreating

Meeting aggressive decarbonization targets set by the International Civil Aviation Organization (ICAO) will require the rapid development of technologies to produce sustainable aviation fuel (SAF). Catalytic fast pyrolysis (CFP) can support these efforts by opening pathways for the conversion of woody biomass into an upgraded biogenic oil that can be further processed to SAF and other fuels. However, the absence of end-to-end experimental data for the process leads to uncertainty in the yield, product quality, costs, and sustainability of the pathway. The research presented here serves to address these needs through a series of integrated experimental campaigns in which real biomass feedstocks are converted to a final SAF product using large bench-scale continuous reactor systems. For these campaigns, the degree of catalytic upgrading during CFP was varied to produce CFP-oils with oxygen contents of 17 and 20 wt% on a dry basis. The CFP-oils were then hydrotreated and distilled into gasoline, diesel, and SAF fractions. Detailed yield and compositional data were obtained for each step of the process to inform technoeconomic and lifecycle analyses, and the fuel properties of the SAF fraction were evaluated to provide first-of-its-kind insight into the quality of the final product. This research reveals opportunities to optimize process carbon efficiency by tuning the degree of catalytic upgrading during the CFP step and highlights routes to produce a high-quality cycloalkane-rich SAF with 85–92% reduction in greenhouse gas emissions compared to fossil-based pathways.

09 BIOMASS FUELS↗
DOE OSTI2021

Startup Test Plan and Predictions for Highly Enriched Uranium to Low-Enriched Uranium Fuel Conversion at the University of Missouri Research Reactor

Nonpower reactors licensed by the U.S. Nuclear Regulatory Commission require a startup test plan as part of any facility modification to verify operability prior to resumption of operations. In order to support conversion of the University of Missouri Research Reactor from the use of highly enriched uranium to low-enriched uranium (LEU) fuel, a startup test plan has been devised to measure certain reactor physics parameters for the initial all-fresh LEU core licensing documentation that will be submitted. These parameters include the approach to critical, primary coolant void coefficient of reactivity, flux trap void coefficient of reactivity, determination of flux trap sample reactivity worth, radial and axial thermal neutron flux mapping, control blade worth calibration, primary and pool coolant temperature coefficient of reactivity, and flux mapping of experimental positions. Here, predictions for these parameters made using the Monte Carlo N-Particle Version 5 (MCNP5) radiation transport code are reported. These predictions will support the startup tests by providing a baseline set of expectations and additional insight into the performance of the LEU core.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Degenerate parametric down-conversion facilitated by exciton-plasmon polariton states in a nonlinear plasmonic cavity

Abstract We study the effect of degenerate parametric down-conversion (DPDC) in an ensemble of two-level quantum emitters (QEs) coupled via near-field interactions to a single surface plasmon (SP) mode of a nonlinear plasmonic cavity. For this purpose, we develop a quantum driven-dissipative model capturing non-equilibrium dynamics of the system in which incoherently pumped QEs have transition frequency tuned near the second-harmonic response of the SPs. Considering the strong coupling regime, i.e. the SP-QE interaction rate exceeds system dissipation rates, we find a critical SP-QE coupling attributed to the phase transition between normal and lasing steady states. Examining fluctuations above the system’s steady states, we predict new elementary excitations, namely, the exciton-plasmon polaritons formed by the two-SP quanta and single-exciton states of QEs. The contribution of two-SP quanta results in the linear scaling of the SP-QE interaction rate with the number of QEs,  o , as opposed to the  o -scaling known for the Dicke and Tavis–Cummings models. We further examine how SP-QE interaction scaling affects the polariton dispersions and power spectra in the vicinity of the critical coupling. For this purpose, we compare the calculation results assuming a finite ensemble of QEs and the model thermodynamic limit. The calculated power spectra predict an interplay of coherent photon emission by QEs near the second-harmonic frequency and correlated photon-pair emission at the fundamental frequency by the SPs (i.e. the photonic DPDC effect).

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Heralded Multiplexed High-Efficiency Cascaded Source of Dual-Rail Entangled Photon Pairs Using Spontaneous Parametric Down-Conversion

Deterministic sources of high-fidelity entangled qubit pairs encoded in the dual-rail photonic basis, i.e., presence of a single photon in one of two orthogonal modes, are a key enabling technology of many applications of quantum information processing, including high-rate, high-fidelity quantum communications over long distances. The most popular and mature sources of such photonic entanglement, e.g., those that leverage spontaneous parametric down-conversion (SPDC) or spontaneous four-wave mixing, generate an entangled (so-called continuous-variable) quantum state that contains contributions from high-order photon terms that lie outside the span of the dual-rail basis, which is detrimental to most applications. One often uses low pump power to mitigate the effects of those high-order terms. However, that reduces the pair generation rate, and the source becomes inherently probabilistic. We investigate a cascaded source that performs a linear-optical entanglement swap between two SPDC sources, to generate a heralded photonic entangled state that has a higher fidelity (to the ideal Bell state) compared to a free-running SPDC source. Furthermore, with the Bell swap providing a heralding trigger, we show how to build a multiplexed source, which despite reasonable switching losses and detector loss and noise, yields a fidelity versus success probability trade-off of a high-efficiency source of high-fidelity dual-rail photonic entanglement. We find, however, that there is a threshold of 1.5 dB of loss per switch, beyond which multiplexing hurts the fidelity versus success probability trade-off.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

New Materials for Photoelectrochemical Energy Conversion

This review concerns light-to-chemical energy conversion, focusing on approaches that could be driven by terrestrial sunlight to produce hydrogen and/or reduce carbon dioxide. Recent advances in photocatalytic (PC) and photoelectrocatalytic (PEC) materials are covered. In both approaches, the electron-hole pairs that are created by photon absorption must travel in specific directions to the sites that mediate multielectron bond making/breaking redox reactions. Thermodynamic requirements for materials stability are described, although some recently discovered materials appear to be exceptions. For PC materials, the importance of rate matching between reduction and oxidation processes and the mass transfer of intermediates and products is emphasized. Surprisingly, metal sulfides appear to be promising for PC carbon dioxide reduction. For PEC materials, recent work elucidating the elementary step mechanism for oxygen evolution on metal oxides and the discovery of chalcogen-based photocathode materials capable of sustained light-driven CO 2 reduction are discussed.

energy conversion↗
DOE OSTI2026

Anodic Conversion of Cyclohexane, Methylcyclohexane, and 2-Propanol: Towards a Regenerable Liquid-Fed Fuel Cell

Liquid Organic Hydrogen Carriers (LOHCs) are promising for hydrogen and energy storage but require endothermic catalytic dehydrogenation. An alternative approach is a regenerable liquid-fed fuel cell which spontaneously converts an organic carrier from its hydrogen-rich to hydrogen-lean form while generating electrical power. The anodic electrooxidation of cyclohexane, methylcyclohexane and 2-propanol in a high temperature polybenzimidazole/phosphoric acid (PBI/PA) PEM fuel cell was investigated along with a quantitative analysis of reaction products. Cyclohexane and methylcyclohexane were predominantly converted to CO 2 with only a trace formation of the corresponding aromatic and cyclic olefin byproducts. This near-to-complete oxidation of the fuels is in sharp contrast to previous reports of a selective conversion of cyclohexane to benzene, with no CO 2 byproducts. In experiments with 2-propanol, acetone was produced, with diisopropylether, propylene and CO 2 as only minor side products. However, the extent of CO 2 formation greatly increased at higher current densities.

25 ENERGY STORAGE↗