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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Performance improvement of proton exchange membrane water electrolysis by surface modification of porous transport layers

Proton exchange membrane water electrolysis (PEMWE) is a promising option for hydrogen production from a variety of energy sources. Cost-effective production of hydrogen with PEMWE requires reduction of costly precious metals as well as optimization of the components and interfaces in the cell. The interface between the platinum-coated titanium porous transport layer (PTL) and catalyst layer (CL) significantly impacts the performance of the electrolyzer cell. Here, we report on two PTL modification methods, mechanical abrasion and chemical etching, which we find improve PEMWE performance by lowering the resistance of the PTL/CL interface. The PTL surface modifications enabled performance improvements up to 77 mV at 4 A cm −2 and reduction of the high frequency resistance, demonstrating that the resistance of the PTL/CL interface is a significant factor in the cell performance. The PTL surface roughness was varied using abrasive materials ranging from 0.1 to 140 μm in grain sizes and chemical etching was found to also increase the surface roughness. The surface roughness was quantified using confocal laser microscopy and the surface oxidation was measured using X-ray photoemission spectroscopy. These results demonstrate that both increasing surface roughness and oxide removal contribute to lowering the PTL/CL interfacial resistance and increasing cell performance.

08 HYDROGEN↗
DOE OSTI2025

Field‐Relevant Degradation Mechanisms in Metal Halide Perovskite Modules

Field testing, failure analysis, and understanding of degradation mechanisms are essential to advancing metal halide perovskite (MHP) photovoltaic (PV) technology toward commercialization. Here, we present performance data from up to 1 year of outdoor testing of MHP modules in Golden, Colorado. The module encapsulation architecture and encapsulant materials have a significant impact on module reliability, with modules containing a polyolefin elastomer (POE) in addition to a desiccated polyisobutylene (PIB) edge seal outlasting modules with only a PIB edge seal or PIB blanket. Nondestructive and destructive characterization of the field-tested modules points to module scribes and interfaces as areas of potential mechanical weakness and chemical migration, resulting in shunt pathways and increased series resistance. Finally, indoor accelerated stress testing with light and elevated temperatures is performed, demonstrating failure with similar scribe degradation signatures as compared to the field-tested modules. In conclusion, under both outdoor testing and light and elevated temperature conditions, electrochemical corrosion between the copper electrode and the mobile iodine ions appeared dominant, with a significant progression at the scribes that is speculated to result from an interplay between the initial laser damage and joule heating from enhanced ion diffusion under bias.

14 SOLAR ENERGY↗
DOE OSTI2026

Technology pathways for energy- and water-efficient controlled environment agriculture: A review of technologies, implementation pathways, and regional use cases

Controlled Environment Agriculture (CEA) offers high-yield, climate-resilient food production, but high energy and resource demands challenge its sustainability. This paper synthesizes technologies that can improve outcomes across six categories—energy, CO 2 utilization, building envelope, hardware, water, and process—plus colocation strategies. We evaluate 80 technologies and define ten implementation pathways bundling complementary technologies to reduce energy use, optimize water consumption, and minimize emissions. Regional application is demonstrated through five U.S. case studies spanning different climates. A logic framework guides pathway selection for case studies based on climate, infrastructure, and regulatory context, informing context-sensitive technology deployment. Results show energy intensity reductions of 3–55 %, ranging from energy management programs to comprehensive lighting retrofits; water savings of 20–40 % through closed-loop recirculation; and emissions reductions of 3–100 %, with strategic energy management achieving 3–5 % and renewable electricity paired with electrified heating achieving up to 100 %. Text mining revealed that energy, hardware, and process technologies account for 91 % of literature coverage. Water, building envelope, and CO 2 utilization remain underexplored, indicating priorities for future research. This integrative approach to technology assessment supports growers, developers, and policymakers in aligning CEA system design with local conditions, improving resource efficiency and addressing gaps in cross-domain technology coverage.

Controlled environment agriculture↗
DOE OSTI2025

High dopant activation in arsenic doped single-crystal CdTe thin films: Insights from MBE growth and rapid thermal processing

Single-crystal model systems are valuable tools to investigate fundamental material properties. In this work, we use molecular beam epitaxy to deposit in situ arsenic (As) doped single-crystal CdTe films on large area Si substrates to better understand As doping for photovoltaic applications. We found that As incorporation is highly temperature dependent: a substrate temperature difference of 50 °C can lead to several orders of magnitude difference in As concentration. Cd overpressure during in situ doping may limit out-diffusion of As but decrease As incorporation, especially at lower growth temperatures. Carrier concentrations greater than 10 16 cm −3 can be achieved with or without Cd overpressure when annealed at temperatures above 500 °C. However, unlike the low (∼1% to 5%) dopant activation commonly observed in polycrystalline CdTe, our films achieve significantly higher activation ratios—exceeding 50%, and in some cases approaching 80%. These values are consistent with or exceed prior reports in single-crystal CdTe systems. In addition to as-deposited arsenic concentrations, we also consider arsenic distribution after different rapid thermal processing temperatures. We propose a detailed definition and description of how arsenic incorporation is considered and calculated. Due to carrier concentration saturation, As incorporation also needs to be controlled to average levels of 10 17 cm −3 to achieve high activation. These findings suggest that higher annealing temperature regimes may be beneficial to polycrystalline CdTe based PV devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

The ionomer as an oxygen evolution reaction promoter: piperidinium’s impact on mechanistic pathways on NiO, IrO 2 , and Fe–NiO

The commercial viability of anion exchange membrane (AEM) electrolysis requires optimization of various stack components, with specific catalyst-ionomer combinations often yielding higher current densities, lowered Tafel slopes, and improved mass activity. In this joint theoretical-experimental study, theoretical calculations detail the impact of Versogen’s piperidinium functional group on the complex, kinetically limiting oxygen evolution reaction, finding that the functional group can act as a promoter of specific steps (O*/O 2 * formation; H 2 O/O 2 desorption with reaction enthalpies ranging between 0.2–0.6 eV at higher coverages of O x H y intermediates) on NiO and NiFeO x catalysts. In particular, Fe sites on the NiFeO x catalyst facilitate concerted mechanisms of O*/O 2 * formation and H 2 O desorption with a low enthalpy of 0.5 eV; O 2 desorption alone requires only 0.3 eV. In contrast, Versogen-IrO 2 results in stronger Ir–O bonds, where the enthalpies for bond breaking (Ir–OH 2 and Ir–O 2 ) are considerably higher (1.4 eV and 1.6 eV, respectively). Rotating disk electrode studies utilized commercially available NiO and IrO 2 and synthesized 7.5 wt % Fe in NiFeO x catalysts in combination with Versogen, a common AEM ionomer, and Nafion, an alternative binder. Electrochemical testing validated the impact of these mechanistic changes on ionomer-catalyst combinations, finding that Versogen particularly activates NiO and NiFeO x compared to IrO 2 . Following a 13.5 h hold at 1.8 V, mass activities and Tafel slopes improved to 34 ± 13 A g −1 and 79 ± 2 mV dec −1 (NiO) and 82 ± 4.9 A g −1 and 72 ± 2 mV dec −1 (NiFeO x ). In contrast, Versogen-IrO 2 only reached 17 ± 2.9 A g −1 and 81 ± 3 mV dec −1 . Optimization of the ionomer-catalyst can yield significant increases in performance from initial activity and after an electrochemical conditioning procedure: this enhancement to the mass activity resulted in a 200.9 ± 106.1% improvement for Versogen-NiFeO x and 1284.2 ± 260.5% for Versogen-NiO. In contrast, Nafion-NiFeO x and -NiO offered moderate improvements of 39.1 ± 30.5% and 120.9 ± 59.1%, respectively.

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

Mobilizing mine lands for biobased decarbonization strategies

Over 163 000 ha of mine lands in Pennsylvania (PA) have the potential to produce willow as a feedstock for renewable energy generation. Each year these lands could produce between 454 000 and 907 000 dry Mg of willow, which can be a feedstock for bioenergy (i.e., biopower) with carbon capture and sequestration (BECCS) or sustainable aviation fuel (SAF) production. We used a spatially explicit model to explore cost-minimized allocation of willow biomass from abandoned mine lands (AML) to be used for BECCS or SAF production and to abate carbon dioxide. The results suggest that between 454 000 and 907 000 dry Mg of biomass can be produced on AML in PA at costs from $94 to $250 per dry Mg. This AML willow biomass could be combined with other available biomass and aggregated to ten facilities to produce 17.9 TWh of power; alternatively, it could produce 958 million liters of jet fuel, 638 million liters of renewable diesel, and 1.289 billion liters of naphtha, along with 0.735 TWh of electricity. From this analysis, in PA, under the BECCS pathway, up to 36 million Mg per year of CO2 could be abated at costs of up to $134 per Mg; under the SAF pathway, up to 17.5 million Mg per year of CO2 could be abated at costs up to $150 per Mg of CO2. The use of mine land willow as a supplemental feedstock for SAF and BECCS would need strong incentive programs if costs of production are to be comparable with production on agricultural land.

Wahlstrom, Mallory [Pennsylvania State University]↗
DOE OSTI2025

Expanding Configurational Complexity through Dipole Dilution in Pseudohalide Argyrodite Ion Conductors

The advantageous properties of (pseudo)halide argyrodite ion conductors of the formula Li 6 PS 5 X (X = Cl – , Br – , I – , CN – ) have motivated extensive studies of their structure-transport relationships, particularly as they pertain to the role of atomic site disorder. The argyrodite structure can accommodate additional configurational complexity to promote ion transport via extended three-anion site mixing and the potential for orientational disorder of molecular anions. In this work, we explore a ternary anion system including the cyanide anion, expanding site disorder and introducing dipolar orientations as an additional degree of freedom. We prepared the series Li 6 PS 5 (CN) 1–x Br x , in which the dipolar cyanide anions are systematically diluted with bromide. We find that anion disorder, as determined by synchrotron and neutron diffraction and quantified by configurational entropy (S config ), is correlated with lowered activation barriers and increased lithium ion conductivity. We propose that S config describes the electrostatic heterogeneity of the Li environments, flattening the energetic landscape for ion transport. While anion substitution strongly impacts the activation barrier for transport, the temperature-independent Arrhenius prefactor does not follow the same trend. Through heat-capacity measurements of attempt frequency and deconvolution of terms within the prefactor, we rationalize the apparent decoupling of activation energy and prefactor to strong cyanide-lithium interactions that increase the entropy of migration. Together, these results expand the structure–property relationships in the argyrodite family to encompass multiple facets of disorder and the subsequent impact on lithium ion transport.

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

Controlling Ligand Excimer Formation with Dipole Changes in Emissive Rare-Earth/Phosphonic Acid Complexes

The interactions between substituted arylvinyl phosphonic acid (AVPA) ligands within a Eu-AVPA complex are shown to influence the outcomes of excited state evolution after photoexcitation. Compared with unfunctionalized AVPAs, pairs of ligands functionalized with CF 3 in the para position preassociate in the ground state of complexes with Eu 3+ according to calculated geometry optimizations. The CF 3 -substituted AVPA complexes show evidence of red-shifted optical absorption and undergo more efficient excimer formation, as revealed by transient absorption spectroscopy. We rationalize this behavior through simulations of excited-state geometry optimizations that reveal evolution toward interligand phenyl-phenyl planarity for specific excited states. Emission from complexed Eu 3+ after energy transfer from the ligand is found to be weaker with CF 3 substitution, which we hypothesize is due to intracomplex, interligand aggregates with excimer-promoting geometries. These observations point to the need to consider ground-state geometries as well as dynamic excited-state processes to understand the flow of energy in rare earth coordination complexes.

09 BIOMASS FUELS↗
DOE OSTI2026

Mechanism-Informed Breakdown: Understanding Degradation by Controlling Voltage-Hold Patterns in Proton Exchange Membrane Water Electrolyzers

Low catalyst loadings pose challenges to performance stability in proton exchange membrane (PEM) water electrolysis over extended operation. To study the impact of degradation mechanisms and voltage loss rates, different stress tests are applied to membrane electrode assemblies. Potential cycling conditions were observed to induce higher degrees of iridium (Ir) oxide crystallization, ionomer degradation, and catalyst layer (CL) thinning, which likely contributed to higher kinetic loss rates. On the other hand, while Ir migrating into the PEM (Ir band) generally impairs performance, the interconnected and more uniform Ir band formed under a constant 2 V hold may allow for Ir at the catalyst/membrane interface to remain electronically connected and kinetically accessible, as well as indicate greater Ir site access during the applied stressor. The 2 V hold also demonstrates improved kinetic durability through a lower Tafel slope, faster polarization kinetics, and reduced charge transfer resistance. In contrast, potential cycling caused the migration of disconnected Ir agglomerates into the membrane bulk and created a steady increase in charge transfer resistance, a more dramatic decrease in capacitance (46.7% loss), and significant damage to the surrounding ionomer, indicating a decline in both the quality and quantity of active sites in the anode CL. This work underscores the distinct degradation pathways associated with load holds versus cycling, highlighting the role of catalyst-ionomer interactions in kinetic performance and long-term stability. These insights can inform operational strategies for PEM electrolyzers powered by intermittent energy sources, aiming to minimize efficiency losses over extended operation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mechanical and electrical changes in electrochemically active polyimide binders for Li-ion batteries

Polyimide binders are often used in electrodes made with silicon for lithium-ion batteries for their mechanical strength and adhesion, which help mitigate mechanical issues associated with large volumetric expansion. These binders can be electrochemically active, but it is difficult to characterize what physical and chemical changes occur due to a composite electrode with multiple components and processes at play. Here, in this work, we study electrodes consisting only of polyimide binder and conductive carbon, using scanning probe-based techniques—contact resonance, force volume, and scanning spreading resistance microscopy—along with cryo-scanning transmission electron microscopy, electron energy loss spectroscopy, and energy dispersive X-ray spectroscopy. We show that lithium becomes trapped in the binder during cycling and results in large initial capacity losses, the formation of dendrite-like features, column-like domains of significantly increased mechanical modulus, and a slight increase in electronic resistivity.

25 ENERGY STORAGE↗
DOE OSTI2025

Secure biosystems design in Saccharomyces cerevisiae establishes effective biocontainment strategies and mechanisms of escape

The widespread application of recombinant DNA and synthetic biology approaches for microbial metabolic engineering pursuits has motivated the development of biocontainment strategies, targeting safe and secure deployment of genetically modified microorganisms (GMMs). However, the design rules and mechanistic drivers governing biocontainment efficacy, as well as impacts of biocontainment upon microbial fitness, remain to be comprehensively evaluated, hindering predictive design and application of these strategies. We have developed a platform for high-resolution analysis of a transactivated kill switch in laboratory and industrial strains of Saccharomyces cerevisiae to assess modes of biocontainment escape and establish design rules for development of kill switch systems in diverse microbes. A camphor-regulated, RelE toxin system was systematically deployed to assess the impacts of differential kill switch copy number and ploidy in laboratory vs industrial strains. CRISPR-mediated integration of the biocontainment system at various loci revealed rapid escape events driven, in part, by mutations to both the Cam-transactivator (cam-TA) and RelE toxin. Genetic engineering enabled recapitulation of escape phenotypes, confirming mechanisms of escape and establishing structure-function relationships in the cam-TA system. Interestingly, genomic resequencing of escape mutants also revealed a series of off-target mutations, implicating additional modes of kill switch escape. Multi-copy integration of the kill switch system mitigated these effects by orders of magnitude, without compromising the biosynthetic capacity of the microbes, but proved insufficient to establish sustained biocontainment. The resultant data define a series of key design rules for next-generation biocontainment strategies and add to a growing foundational knowledge base targeting establishment of secure biosystems designs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Materials Engineering for High Performance and Durability Proton Exchange Membrane Water Electrolyzers

Proton exchange membrane water electrolyzers (PEMWEs) are expected to play a crucial role in the global green energy transition during the 21st century. They provide a versatile and sustainable solution for generating hydrogen with very high purity in combination with renewable energies, such as solar and wind. Despite their promise, PEMWEs face several critical problems, including high costs, performance limitations, and durability challenges, particularly at low iridium (Ir) loading on the anode. Advancing next-generation PEMWEs requires extensive work on materials engineering of all cell components, including the catalyst layer (CL), membrane, porous transport layer (PTL), bipolar plate (BPP), and gasket. This task must be performed with the complementary contribution of different modeling and characterization techniques. This review presents a critical perspective from academia, research centers, and industry, mapping main developments, remaining gaps, and strategic pathways to advance PEMWE technology. A focus is devoted to key aspects, such as operation at low Ir loading, membrane durability, multiscale transport layers, porous and non-porous flow fields, multiphysics modeling, and multipurpose characterization techniques, which are thoroughly discussed. By unifying these topics, this review provides readers with the essential knowledge to grasp current developments and tackle tomorrow's challenges in PEMWE engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A matheuristic for design and dispatch of a utility-connected distributed energy system

Modeling distributed power generation systems often requires complicated mathematical expressions that present challenges for commercial optimization solvers. Here, this paper presents a matheuristic to solve a mixed-integer optimization model that informs decisions regarding the design and dispatch of a utility-connected microgrid. We deploy a genetic algorithm to search the system design space and a linear program to solve the economic dispatch problem. The model is a component of a web tool that requires solutions within a few minutes. Our method yields objective function values within 5% of an exogenously produced optimal in fewer than 30 seconds for 90% of our test cases compared to only 10% of our test cases by a traditional optimization solver in the same amount of time.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Integrated thermal and biological conversion of microalgal proteins to lipids

Microalgal composition varies with cultivation strategy, and low-cost approaches often produce high-protein biomass. This presents challenges for biorefineries designed around static, lipid-rich feedstocks. In particular, hydrolysates from high-protein algae are nitrogen-rich and sugar-poor, limiting microbial conversion and reducing product yields. This study develops a sequential thermal conditioning and biological upgrading strategy to integrate high-protein hydrolysate processing within conventional lipid extraction and upgrading designs. Oxidative deconstruction was used to break down proteins into ammonium and short-chain carboxylates. Ammonium was subsequently removed to yield a nitrogen-depleted, carboxylate-rich medium suitable for microbial lipid production. Bioconversion trials with Cutaneotrichosporon oleaginosum showed lipid accumulation only from hydrolysates treated with both oxidative deconstruction and nitrogen removal, reaching 1.2 g/L lipids at 30 % intracellular content. This integrated approach enables protein-to-lipid conversion and improves flexibility to process variable algal feedstocks, advancing fuel-oriented microalgal biorefineries.

09 BIOMASS FUELS↗
DOE OSTI2025

Formation trajectories of solution-processed perovskite thin films from mixed solvents

The engineering of mixed-solvent formulations and their evaporation conditions are key to reproducible perovskite coatings for high-performance photovoltaics. Here, we report a lumped-parameter evaporation model to predict the evolution of a perovskite ink liquid film over time (solvent ratio, solute concentration, and film thickness). The drying-rate model is validated via in situ film-thickness measurements, and the predicted transient liquid film state is mapped as a process path. These methods allow for the prediction of process sensitivity to local environmental factors and the understanding and visualization of a broader processing parameter space enabled through the coupling of process and ink engineering. Process maps are applied to create a new framework for scalable perovskite coating development with a goal of improving the reproducibility and transferability of perovskite fabrication. This approach is demonstrated with blade-coated FA 0.83 Cs 0.17 PbI 3 photovoltaic devices, improving the photovoltaic conversion efficiency from 17.5% ± 1.7% to 20.3% ± 0.6%.

14 SOLAR ENERGY↗
DOE OSTI2025

Towards a Deeper Fundamental Understanding of (Al,Sc)N Ferroelectric Nitrides

Density functional theory (DFT) calculations, within the virtual crystal alloy approximation, are performed, along with the development of a Landau-type model employing a symmetry-allowed analytical expression of the internal energy and having parameters determined from first principles, to investigate properties and energetics of Al1-xScxN ferroelectric nitrides in their hexagonal forms. These DFT computations and this model predict the existence of two different types of minima, namely, the fourfold-coordinated wurtzite (WZ) polar structure and a five-fold coordinated paraelectric hexagonal phase (denoted as H5), for any Sc composition up to 40%. The H5 minimum progressively becomes the lowest-energy state within hexagonal symmetry as the Sc concentration increases from 0 to 0.4. Furthermore, the model points to several key findings. Examples include the crucial role of the coupling between polarization and strains to create the WZ minimum, in addition to polar and elastic energies, and that the origin of the H5 state overcoming the WZ phase as the global minimum within hexagonal symmetry when increasing the Sc composition mostly lies in the compositional dependency of only two parameters-one linked to the polarization and another one being purely elastic in nature. Other examples are that forcing Al1-xScxN systems to have no or a weak change in lattice parameters when heating them allows us to reproduce their finite-temperature polar properties well and that a value of the axial ratio close to that of the ideal WZ structure implies a large polarization at low temperatures but not necessarily at high temperatures because of the ordered-disordered character of the temperature-induced formation of the WZ state. Such findings should allow for a better fundamental understanding of (Al,Sc)N ferroelectric nitrides, which may be used to design efficient devices having, e.g., low operating voltages.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

A Survey of Open Source Software Repositories in the U.S. Department of Energy’s National Laboratories

There are 17 national laboratory systems in the United States operating under the auspices of the U.S. Department of Energy (DOE). These government labs employ tens of thousands of people engaging in research software engineering activities across a variety of missions. To support this work, many open source projects are maintained. Further, many of these projects have broad utility to the computing community at large and domain scientists in a variety of fields. However, the complexity and decentralized nature of the laboratory system has resulted in a situation where no one entity even knows about all the open source software projects in this ecosystem, let alone crude metrics of their health. In this article, we do the first external inventory of open source software repositories with a nexus to DOE labs. We posit that a project’s need for sustainability support can be determined by comparing measures of active use to measures of active maintenance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Tensile-stress effect on ferroelectric Barkhausen noise

Here, this study examines the effect of tensile stress on the ferroelectric properties of Pb(Zr 0.4 Ti 0.6 )O 3 thin film, with a focus on Barkhausen noise, observed for the first time under such conditions. Tensile stress significantly alters domain wall motions, affecting Barkhausen noise more than average polarization. Frequency analysis identifies grain boundaries as primary pinning sites, consistent across stress levels. A nonlinear relationship between stress, domain wall mobility, and polarization is found, where increased stress initially enhances pinning and polarization changes, but this effect diminishes at higher stress levels, indicating a shift in behavior.

36 MATERIALS SCIENCE↗