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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

Jensen–Shannon divergence based novel loss functions for Bayesian neural networks

Bayesian neural networks (BNNs) are state-of-the-art machine learning methods that can naturally regularize and systematically quantify uncertainties using their stochastic parameters. Kullback–Leibler (KL) divergence-based variational inference used in BNNs suffer from unstable optimization and challenges in approximating light-tailed posteriors due to the unbounded nature of the KL divergence. To resolve these issues, we formulate a novel loss function for BNNs based on a new modification to the generalized Jensen–Shannon (JS) divergence, which is bounded. In addition, we propose a Geometric JS divergence-based loss, which is computationally efficient since it can be evaluated analytically. We found that the JS divergence-based variational inference is intractable, and hence employed a constrained optimization framework to formulate these losses. Our theoretical analysis and empirical experiments on multiple regression and classification data sets suggest that the proposed losses perform better than the KL divergence-based loss, especially when the data sets are noisy or biased. Specifically, there are approximately 5% and 8% improvements in accuracy for a noise-added CIFAR-10 dataset and a regression dataset, respectively. There is about 13% reduction in false negative predictions of a biased histopathology dataset. Additionally, we quantify and compare the uncertainty metrics for the regression and classification tasks.

97 MATHEMATICS AND COMPUTING↗

Achieving high rate performance in hybrid pristine-recycled cathodes using model-informed electrode designs

Direct recycling lithium-ion battery cathodes, a process that retains the engineered oxide structures from end-of-life materials, presents a cost-effective and energy-efficient alternative to other battery recycling methods. However, while direct-recycled cathodes have demonstrated performance comparable to that of pristine materials at low cycling rates, their high-rate performance remains uncertain. Morphology changes in cathode particles, a main mode of degradation, directly impact rate performance by limiting surface kinetics and solid-phase diffusion. If direct recycling processes do not sufficiently restore pristine-like morphologies, the recycled materials may retain structural defects that hinder high-rate performance. The present work uses a physics-based pseudo-2D model to simulate hybrid electrodes with pristine and artificially “aged/recycled” NMC materials to investigate potential impacts of incorporating performance-limited aged cathode materials into cells. The study highlights how differences in transport and kinetic properties can influence rate capabilities in mixed electrodes — particularly in high-loading cells in high-demand applications. However, model results also reveal a possible mitigation strategy via dual-layer electrode architectures with lower-performing materials positioned near the current collector. Simulations of 4.0 mAh cm −2 cells cycled at 4C using a dual-layer architecture provided approximately 5%–30% more capacity in constant-current protocols compared to homogeneously blended electrode architectures with the same loadings and mixed-material compositions. These findings highlight the importance of strategic electrode design in minimizing potential performance losses and facilitating the integration of recycled materials into high-performance batteries, advancing sustainable and cost-effective battery manufacturing.

25 ENERGY STORAGE↗

Perovskite Solar Module: Promise and Challenges in Efficiency, Meta‐Stability, and Operational Lifetime

Abstract Perovskite photovoltaics (PVs) are an emerging solar energy generation technology that is nearing commercialization. Despite the unprecedented progress in increasing power conversion efficiency (PCE) for perovskite solar cells (PSCs), up‐scaling lab‐made cells to solar modules remains a challenge. In this work, the recent progress of making perovskite mini‐modules is reviewed. In particular, a database summarizing the module size, performance, hysteresis, and operational lifetimes reported in the literature is built. After analyzing the performance losses from scaling PSCs to mini‐modules based on the data collected from the literature, the current key to high‐performance perovskite mini‐modules is found to be the coating method optimization. If the perovskite layer quality is well reserved, a >24% mini‐module efficiency is projected by only considering the losses from lateral resistivity and laser scribing area. Next, performance characteristics are explored including hysteresis and meta‐stable power outputs that must be overcome to correctly characterize perovskite modules. Finally, current challenges associated with the long‐term stability of perovskite modules are examined and the importance of such durability for commercialization is discussed. It is hoped that the findings in this review provide a bridge for the development of perovskite modules that will lead to commercialization in the near future.

36 MATERIALS SCIENCE↗

Impact of anion-exchange membrane degradation on long-term CO 2 electrolysis to ethylene

Electrochemical CO 2 reduction (eCO2R) to ethylene offers a unique opportunity to diversify domestic supply chains for chemical manufacturing. Large-scale deployment of eCO2R to ethylene reactors is currently limited by low energy efficiencies and poor durability. Herein, we demonstrate >100 h of continuous electrolysis at an industrially relevant current density of 200 mA cm −2 in a 25 cm 2 geometric area zero-gap reactor with a full-cell voltage <3.1 V and ethylene Faradaic efficiency >30%. Incorporating expanded polytetrafluoroethylene (PTFE)-supported electrodes into zero-gap reactors allows for durable electrode catalysts that are resistant to flooding, and this enables wider ranges of operating parameters not typically accessible in CO 2 electrolysis. Finally, we identify membrane degradation, evidenced by a loss of membrane ion-exchange capacity, as the leading cause of performance loss over 144 h of electrolysis.

Energy - Conversion↗

Catalyst-Specific Accelerated Stress Tests in Proton Exchange Membrane Low-Temperature Electrolysis for Intermittent Operation

Device-level stress tests are developed that focus on anode catalyst layer degradation and future anticipated operating conditions, including intermittent load and reduced platinum group metal content. Square-wave cycles with an upper load limit of 2.5 A cm -2 are utilized to screen commercial iridium (Ir) materials. Performance losses are primarily due to decreasing kinetics and are accompanied by catalyst migration into the membrane, worsening catalyst/ionomer integration, and weakening of the catalyst/membrane interface. For ruthenium-containing catalysts, the in situ performances are higher but durabilities lower than Ir baselines, and any performance advantage is lost within the test. Increased loss is likely due to the higher dissolution rate; microscopy confirmed greater degrees of ruthenium migration. For Ir metal or mixed oxides, ex situ activity improvements generally did not translate to in situ performance. The durability, however, is significantly lower and the loss rate increased from 3 (oxide) to 9 (metal) μ V cycle -1 . These results are consistent with historical findings in literature, rationalize the continued use of iridium oxide as a baseline catalyst, and demonstrate that traditional catalyst development approaches may not improve device-level durability when focused on low-cost applications. A shift in focus may therefore be more effective at improving catalyst utilization and lessening load requirements.

08 HYDROGEN↗

Network Models of Active Degradation Mechanisms and Pathways for Service Life Prediction of Indoor and Outdoor PV Modules

ct: PV service lifetime prediction (SLP) enables accurate calculation of levelized cost of energy (LCOE), which is crucial to rationalizing PV investment and installation. However, SLP is challeging since PV reliability in the field is affected by many combined factors, including various environmental stresses and module quality. In order to map out the active degradation mechanisms and pathways that best resemble real world conditions, we introduce the framework of a study protocol and use network models fitted to data, to enable analysis and SLP of complex PV systems with multiple active degradation mechanisms. The study protocol is the experimental design, including module variants and different exposure conditions, selection of evaluation methods, time-series data acquisition and training of network models to these data. We present SLP of minimodules in the lab and PV systems in the field. For lab SLP, minimodules with 8 variants based on manufacturer, architecture, and encapsulation were prepared and aged in modified damp heat with or without full spectrum light exposure. Stepwise I-V and Suns-Voc data acquisition tracks changes in electrical properties including Rs,IV, Isc,IV, Vmp,PIV providing insights into power loss of minimodules. Network structural equation modeling (netSEM) was utilized to construct degradation pathway models that identify active degradation mechanisms and predict power loss over time. For field SLP, datastreams of Pmp values and I-V curve datastreams of two types of modules installed in three distinctly different Köppen-Geiger climate zones for 9 years were acquired. With power loss modes corresponding to uniform current loss (ΔPIsc), recombination (ΔPVoc), series resistance (ΔPRs), and current mismatch (ΔPImis) determined, the performance loss rates (PLR) were determined using PVplr. We show how to establish a study protocol framework to ensure appropriate parametric variations and valid data collection from the variants of your complex systems. Then the data-driven netSEM model fitting provides a comprehensive mapping of multiple active degradation mechanisms, and accurate service life prediction.

network model, degradation, photovoltaic, solar↗

Current-Voltage Analysis Tool for Solar Fuel Production (CATS) v0.1

The program is expected to be a useful tool during operation of a range of solar-driven electrochemical devices, such as PV-electrolyzers and photoelectrochemical (PEC) devices. It makes use of current-voltage data collected during operation, operation parameters that are easily accessible for many devices of interest. The program captures the time-dependence of loss mechanisms at play during PEC device operation and opens the door for real-time optimizations of operational parameters like the feed humidity to minimize performance losses. Currently, the program is useful for applications where the current-voltage polarization response of the photoabsorber and electrolyzer are pre-recorded, and changes over time can be estimated based on the pre-recorded current-voltage scans. More complicated scenarios that involve permanent degradation of the PV component or complex calculations of the electrolyzer current-voltage characteristics may be included in future versions of this software. Aside from the possibility of deconvoluting loss mechanisms, this software can also reveal possible performance benefits by convective PV cooling when the photoabsorber is integrated into the electrolysis cell. The latter can highlight why certain device architectures may be beneficial over others. No similar technologies are known to the developer.

Kistler, Tobias↗

Next-generation anion exchange membrane water electrolyzers operating for commercially relevant lifetimes

Alkaline anion exchange membrane (AEM) water electrolysis has gained increasing attention due to its potential to achieve low-cost, high performance hydrogen production. However, most existing membranes are not durable in industrial settings. In this work, we demonstrate good performance relative to industrial parameters using Sustainion® anion exchange membranes. Long-duration tests showed stable performance of 1 A/cm 2 at 1.85 V with a degradation rate of less than 1 μV/h over 10,000 h. The projected lifetime is thus over 20 years. Daily on/off cycling performance over the course of 30 years was simulated experimentally through accelerated voltage shock tests, resulting in a performance loss of only 0.15 μV/cycle over 11,000 cycles. As shown through impact and crossover testing, an improvement in performance is achieved by the addition of zirconia to the polymer matrix and mechanically reinforcing the membrane.

08 HYDROGEN↗

Chemical instability at chalcogenide surfaces impacts chalcopyrite devices well beyond the surface

The electrical and optoelectronic properties of materials are determined by the chemical potentials of their constituents. The relative density of point defects is thus controlled, allowing to craft microstructure, trap densities and doping levels. Here, we show that the chemical potentials of chalcogenide materials near the edge of their existence region are not only determined during growth but also at room temperature by post-processing. In particular, we study the generation of anion vacancies, which are critical defects in chalcogenide semiconductors and topological insulators. The example of CuInSe 2 photovoltaic semiconductor reveals that single phase material crosses the phase boundary and forms surface secondary phases upon oxidation, thereby creating anion vacancies. The arising metastable point defect population explains a common root cause of performance losses. This study shows how selective defect annihilation is attained with tailored chemical treatments that mitigate anion vacancy formation and improve the performance of CuInSe 2 solar cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Solving the activity–stability trade-off riddle

Atomically dispersed and nitrogen-coordinated single iron site catalysts hold great promise to replace platinum for proton-exchange membrane fuel cells, but they suffer from significant performance loss. As shown here, solving the conundrum to distinguish durable and non-durable FeN 4 active sites can guide high-performance catalyst design.

08 HYDROGEN↗

Scanning tunneling microscopy and spectroscopy characterization of Nb films for quantum applications

Niobium thin films are key components of superconducting microwave resonators. Interest in these devices has increased dramatically because of their application in quantum systems. Despite tremendous effort to improve their performance, loss mechanisms are still not well understood. Nb/substrate and Nb/air interfaces are likely culprits in contributing to decoherence and ultimately limiting the performance of superconducting devices. Here, we investigate the Nb/substrate interface by studying the effect of hydrogen-passivated H:Si(111) substrates on the local superconducting properties of ∼40 nm thick Nb films compared to Nb films grown on typical Si(001) substrates. Specifically, low-temperature scanning tunneling microscopy and spectroscopy are employed to compare nanoscale material properties. Further, the atomically flat monohydride H:Si(111) substrates are found to yield a smoother and less defective interface with the Nb film. Correspondingly, the Nb films grown on H:Si(111) substrates present more uniform superconducting properties and exhibit less quasiparticle broadening.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Grooved electrodes for high-power-density fuel cells

Proton exchange membrane fuel cells (PEMFCs) are leading candidates to decarbonize the transport sector, but widespread deployment will require improvements in lifetime, fuel economy and cost. Here we present the grooved electrode, an alternative electrode structure that enhances PEMFC performance and durability by coupling high ionomer (ion-conducting binder) content for improved H + transport with grooves for rapid O 2 transport. Grooved electrodes provide up to 50% higher performance than state-of-the-art conventional electrodes under standard operating conditions. Fuel cell diagnostics combined with multiphysics modelling demonstrate that grooved electrodes provide facile O 2 transport despite their high ionomer content, enabling improved reaction rate uniformity. Grooved electrodes also provide improved durability, with less performance loss after carbon corrosion compared with baseline electrodes. Machine learning analysis demonstrates the potential to further optimize grooved structures for next-generation PEMFCs with enhanced performance and durability, enabling smaller and cheaper fuel cell stacks with higher fuel efficiency.

25 ENERGY STORAGE↗

Effect of cell compression on the performance and the structure of proton exchange membrane water electrolyzer (PEMWE) assembly

Here, in the field of water electrolysis, the proton exchange membrane water electrolyzer (PEMWE) is currently the most advanced technology for producing hydrogen without emitting CO 2 . Although PEMWE plants are already in operation, further research is needed to improve cell efficiency and reduce the use of rare materials, such as iridium oxide catalysts for the oxygen evolution reaction (OER). One of the main causes of performance loss in PEMWE is the relatively low electric conductivity of the porous transport layer (PTL) and of the anode catalyst layer, which results in ohmic losses and low catalyst utilization during high current density operation. The objective of this study is to investigate how optimization of the PTL and electrode interface can increase the cell performance. To this end, we tested different cell assemblies using fibrous and sintered PTLs, decreasing membrane thickness, reducing iridium loading, and inserting a microporous layer to increase contact surface area. Electrochemical characterization of each cell configuration was systematically performed at various compression levels as the pressure is a crucial parameter influencing the electrode/PTL contact area. In parallel, X-ray microcomputed tomography (micro-CT) was employed to investigate the effects of cell hydration and compression on the structure of PEMWE components. This study combining electrochemistry and micro-CT imaging presents how optimizing the electrode/PTL contact surface area, minimizes ohmic losses, and enables PEMWE operation with low iridium loading at high current densities.

Catalyst - PTL interface↗

In-Operando Characterization of P-I-N Perovskite Solar Cell Under Reverse Bias

A solar module is often exposed to a variety of intensity and uniformity illumination conditions throughout a day. In the field, objects or dirt can block light from hitting the module creating a partial shading event. When a partial shading event occurs the module power point tracking system will typically push the shaded cells into reverse bias in order to avoid the current loss from the other series connected illuminated cells. When perovskite solar cells are operated in reverse bias, electrochemical reactions can occur, leading to both reversible and irreversible performance losses. Excess holes generated by reverse bias cause and push the oxidation reaction of halide ions from the lattice to neutral halogen interstitial. Small interstitial halogen atoms can diffuse across the device and potentially move from the perovskite layer and into the transport layers, shifting the fermi levels in the devices. In this investigation we utilize cross-sectional kelvin probe atomic force microscopy to map the band energetics of perovskite solar cells during reverse bias. We observe a 150 meV decrease in the work function of the C 60 . This leads to a decrease of 150 mV and 4 mA/cm 2 in V oc and in J sc respectively. Finally, we discuss methods to prevent this irreversible degradation after a perovskite device is held under reverse bias.

fullerene↗

Improving durability and performance of solid oxide electrolyzers by controlling surface composition on oxygen electrodes

Solid oxide electrolysis cell (SOEC) is a promising technology for high-efficiency energy conversion, enabling the production of hydrogen, syngas, synthetic fuels, and various commodity chemicals. Unlike traditional thermochemical processes, SOECs operate at elevated temperatures (600-850°C), benefiting from favorable thermodynamics and reaction kinetics. This makes them highly energy efficient compared to alkaline or polymer electrolyte membrane (PEM) electrolysis technologies. However, despite these advantages, SOECs face significant challenges related to performance degradation over time. A primary issue is the degradation of the oxygen electrode due to strontium (Sr) segregation and impurity poisoning from chromium (Cr) and sulfur (S). This is because the pathway to deposition of Cr and S include the reaction of Cr and S with the segregated SrO at the surface. Sr segregation leads to the formation of insulating compounds such as SrCrO4 and SrSO4, which block active sites, reduce oxygen exchange rates, and compromise the electrode's electrochemical stability. The degradation mechanisms involve complex interactions between the electrode material's surface chemistry, microstructure, and the operating environment. Sr segregation is particularly problematic because it facilitates the deposition of Cr and S impurities, exacerbating performance losses. Addressing these issues is critical to enhancing the durability and economic viability of SOEC technology. The primary goal of this project is to improve the durability and performance of SOECs by controlling the surface composition of the oxygen electrode. This is achieved by suppressing Sr segregation, thereby mitigating impurity poisoning pathways. The project aims to enhance the oxygen exchange rate, improve cell stability, and extend the operational lifespan of SOECs without necessitating major changes to electrode chemistry or stack components.

30 DIRECT ENERGY CONVERSION↗

DOE-BU-26096-4

The infiltration of nanoparticle electrocatalysts into solid oxide fuel cell (SOFC) electrodes has been proven to produce a high density of electrochemically active sites, and reduce charge transfer polarization losses in SOFC electrodes. This is crucial for intermediate temperature operation, as these losses increase greatly at lower temperatures. Nickel-yttria stabilized zirconia (Ni-YSZ) cermets are low-cost, and exhibit excellent stability, but their main disadvantage stems from nickel coarsening and performance loss over their operational lifetimes. Infiltration of electrocatalyst nanoparticles has been shown to mitigate nickel coarsening and the consequent anode degradation. In this work, the effects of these infiltrants have been observed in a standard Ni-YSZ electrode. In addition to nickel, mixed ionic and electronic conducting (MIEC) phases have been infiltrated into Ni-YSZ scaffolds and their performance characterized using electrochemical impedance spectroscopy (EIS). Cross-sectional microscopy of fractured cells has been used to compare electrode microstructure and particle statistics. A model has been proposed to explain the origin of anode performance enhancement from nanoscale electrocatalysts.

Mo, Boshan↗

Sulfonated Diels–Alder Poly(Phenylene)s in Membrane Electrode Assemblies for Fuel Cells

The transition to environmentally sustainable materials in fuel cells requires alternatives to persistent polyfluoroalkyl substances (PFAS) like Nafion. This study investigates the performance-limiting factors of membrane electrode assemblies (MEAs) utilizing sulfonated Diels–Alder poly(phenylene)s (sDAPPs) as PFAS-free polymer electrolytes. Among the configurations evaluated, the greatest performance loss occurred when sDAPP is used as the cathode binder, primarily due to phenyl group adsorption on catalyst surfaces, which reduces oxygen reduction reaction activity and impedes oxygen transport. Additional performance degradation arises from membrane-electrode interfacial incompatibility and insufficient ionomer hydrophobicity. By addressing ionomer adsorption and improving interfacial contact, an sDAPP-based cathode achieved a current density of 1.57 A cm −2 at 0.6 V under fully humidified H 2 /air conditions at 80 °C and 150 kPa abs . These results offer key insights for advancing high-performance, PFAS-free fuel cell technologies.

08 HYDROGEN↗