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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 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Modeling Ni Coarsening and Migration in the Hydrogen Electrode of Solid oxide Cells under Operating Conditions

Ni coarsening and migration is the most important degradation in the hydrogen electrode of solid oxide cells. This presentation reviews our works on Ni coarsening and migration in NETL over the past years. We used simulation techniques including phase-field modeling and density function theory to investigate possible mechanisms of Ni coarsening and migration, including self-diffusion of Ni, diffusion of gaseous Ni(OH)2, surface diffusion of Ni(OH)x and Ni-YSZ wettability change, and examined the effect of operating conditions on these mechanisms. So far, none of the mechanisms can fully explain the experiments. Remaining questions and possible paths forward are summarized and discussed.

Lei, Yinkai↗
DOE OSTI2024

Designing SOC electrodes for better lifetime performance

Presentation for talk at the 2024 Pacific Rim Meeting of the Electrochemical Society October 6-11, 2024. The talk covers a review of NETL's solid oxide cell (SOC) performance degradation modeling framework and present case studies on how simulations are used to design better SOC electrodes.

Abernathy, Harry↗
DOE OSTI2025

Defect Thermodynamics and Transport Properties of Proton Conducting Perovskite Electrode and Electrolyte Materials Evaluated Based on Density Functional Theory Modeling

Both electron-rich and electron-poor perovskite oxides have been used in solid oxide cell applications as electrode and electrolyte materials. The rich oxygen defect chemistry and its coupling to temperature, hydrogen-steam or oxygen-steam gas pressure, or to the applied potentials creates enormous complexities for modeling performance and degradation of the materials. Herein, density functional theory-based thermodynamic modeling was carried out to describe the defect chemistry and transport properties of the proton-conducting electrolyte BaZr1-xYxO3-δ (x≤0.1) and of the triple-conducting perovskite (La,Ba)(Fe,M)O3-δ (M=Y and Zr). The defect thermodynamics of intrinsic point defects and the hydrogen-related defect reactions were solved in integrated defect models and further used to predict the Brouwer diagram and the transport properties of the functional perovskites. For the electron-poor electrolytes BaZr0.9Y0.1O3-δ, the developed model has been used to describe the experimental transport properties in the SOC operating conditions. Specifically, the roles played by the acceptor-bound holes and the intrinsic and hydrogen point defects upon the conductivities of holes, protons, and oxygen vacancies under the hydrogen-rich and oxygen-rich conditions at various humidity levels were demonstrated. A defect modeling tool was also developed for the triple-conducting perovskite (La,Ba)(Fe,M)O3-δ (M=Y and Zr) to examine magnetic effects and hydride defects in defect equilibria.

defect thermodynamics↗
DOE OSTI2023

Direct Air Capture of Carbon Dioxide Using Nickel Hydroxide Batteries in a Membrane Electrode Assembly

Direct air capture (DAC) is a growing field responding to the need to remove carbon dioxide from the atmosphere. Several technologies are being developed today attempting to meet this need. The technology furthest in development are temperature swing adsorption technologies which have recently moved out of the pilot plant scale.1 This presentation looks to present an electrochemical device as alternative to these technologies. The electrochemical device proposed is a pair of nickel hydroxide (Ni(OH)2) battery electrodes which produce hydroxide (OH-). The hydroxide reacts with carbon dioxide (CO2) to create carbonate (CO32-) and bicarbonate (HCO3-). These carbonates can be transported from the cathode across an anion exchange membrane to the anode where they are evolved back into CO2 due to a pH reduction at the anode. This builds on work that optimized a Hydroxide Exchange Membrane Fuel Cell (HEMFC) for CO2 capture, showing the efficacy of an electrochemically mediated pH swing carbon capture device.2,3 The benefit of the nickel hydroxide battery approach is the low energy cost associated with separation. Because a pair of nickel hydroxide batteries undergo the same electrochemical reaction, low potentials, and thus low energy cost is required. Experiments have shown device level energy requirements of less than 1 MWh ton-1CO2. Most of the energy required by the device produces the pH gradient used to capture and release CO2. The biggest hurdle for this electrochemical approach is increasing the flux of CO2 to allow for more compact devices. Strategies for managing the transient charge and discharge behavior of the battery system will be discussed. Focus will be on improving flux to reduce the overall cost of the device.

Buchen, James↗
DOE OSTI2024

Breaking the Limit of Size-Dependent CO2RR Selectivity in Ag Nanoparticle Electrocatalysts through Electronic Metal-Carbon Interactions: Insights from Computational Hydrogen Electrode Calculations

This poster highlights the use of computational hydrogen electrode approach to explain the improved activity and selectivity of Ag nanoparticle catalysts for CO2 to CO conversion observed in the experiments. The calculations predict a charge transfer from the Ag nanoparticle to a defective carbon surface, stabilizing the *COOH intermediate through reduced antibonding orbital overlap, significantly reducing the *COOH formation energy barrier, and improving CO2-to-CO conversion selectivity compared with Ag nanocluster on defect-free carbon. These results provide new insights into carbon-supported electrocatalysts for CO2RR and introduce a new approach for creating active and selective nanocatalysts.

electrocatalysis↗
DOE OSTI2025

Multilayer Electrodes with Metalized Polymer Current Collector for High-Energy Lithium-Ion Batteries with Extreme-Fast-Charging Capability

The pursuit of batteries capable of extreme fast charging (XFC), that also satisfy high energy and safety criteria, poses a significant challenge to current lithium-ion battery technologies. Additionally, the increasing demand for aluminum (Al) and copper (Cu) in electrification, and vehicle light weighting is driving these metals towards near-critical status in the medium term. This study introduced metalized polymer films by depositing an Al or Cu thin layer onto two sides of a polyethylene terephthalate (PET) film – named mPET/Al and mPET/Cu, as lightweight, cost-effective alternatives to traditional metal current collectors in LIBs. We have utilized current collectors that significantly reduce weight (by 73%), thickness (by 33%), and cost (by 85%) compared to traditional metal foil counterparts. We conducted an extensive evaluation of their mechanical and electrical properties, including in-plane and through-plane resistivities, affirming their suitability for the roll-to-roll battery manufacturing process. Additionally, a novel XFC testing protocol was employed to thoroughly assess the cells' (both half and full-cell) performance across various C-rates and under long-term tests. These advancements have the potential to enhance energy density to 280 Wh/kg at the electrode level under 10-minute charging at 6C. Through testing, including a novel XFC protocol across various C-rates and long-term cycling (up to 1000 cycles) in different cell configurations, we have demonstrated the superior performance of these metalized polymer films. Notably, mPET/Cu and mPET/Al foils exhibited comparable capacities to conventional cells under XFC, with the mPET cells showing a 27% improvement in energy density at 6C and maintaining significant energy density after 1000 cycles. This study underscored the potential of mPET foils to revolutionize the roll-to-roll battery manufacturing process and significantly advance the performance metrics of LIBs in EV applications. Moreover, our results suggest that there is potential to enhance the performance of mPET foils, especially mPET/Al, by optimizing the manufacturing process to achieve higher conductivity.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Membrane Electrode Assembly Manufacturing Automation Technology for the Electrochemical Compression of Hydrogen: Cooperative Research and Development (Final Report)

Electrochemical compression has the possibility to outcompete mechanical compression for hydrogen end- use applications. While HyET has a compressor that can output JO kilograms (kg)/day (fully scalable from home-to-industrial application) at up to 700 bar, the energy demand and reliability require top-quality electrochemical hydrogen compression (EHC) membrane electrode assemblies (MEAs), preferably prepared by cost-effective high-capacity manufacturing. High pressure requires a special MEA design, deviating from typical proton exchange membrane fuel cell (PEMFC) MEAs with adapted catalyst layer substrates, asking for a modified coating process. The National Renewable Energy Laboratory (NREL) will help HyET by developing an automated catalyst coating process fit for EHC MEA manufacturing. In addition, inline quality inspection methods will be developed/selected to improve the MBA quality as it is used for EHC stack assembly. In a joint effort, NREL and HyET will even design an automated manufacturing process for the EHC MEA and approach potential United States (US) suppliers of manufacturing equipment.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2026

High-Efficiency Solar-To-Fuel Photoelectrochemistry in Disordered Photonic Glass Electrodes (Final Technical Report)

This project investigated how photonic glass (PG) photoelectrodes—disordered arrangements of dielectric scatterers—can serve as scalable, tunable platforms for light trapping in photoelectrochemical (PEC) solar-to-fuel systems. By leveraging disorder-driven optical phenomena such as multiple scattering resonances and light localization, PG structures offer an alternative to conventional photonic crystals and inverse opals that require high structural precision. The scientific goals were to twofold: (1) develop approaches to predictive models for high performance PG electrodes based on light absorption simulations, and (2) fabricate, characterize, and optimize PG-based photoelectrodes for solar-to-hydrogen and solar-to-fuel photoelectrochemical applications. To overcome the complexity of ensemble optical simulations for disordered materials, the researchers developed a machine-learning-accelerated emulation of all configurations in the design space. With this approach, PG photoelectrodes based on a TiO2 semiconductor were designed to enhance PEC currents of up to one hundred times higher than the equivalent ultra-thin film photoanodes and several times higher than the equivalent photonic crystal. The research also explored integrated systems for electrochemical hydrogen production based on replacing water oxidation with the specific glycerol oxidation electrocatalysis. Overall, the project outlined an approach to a simple-to-fabricate photoelectrode system to drive photoelectrochemical reactions relevant to solar photochemical energy conversion.

14 SOLAR ENERGY↗
DOE OSTI2025

Machine Learning Enabled Advanced Electron Tomography for Resolving Chemical Inhomogeneity and Materials Dynamics in Lithium-Ion Battery Electrodes

The objective of this project is to develop machine learning-assisted electron microscopy, together with three-dimensional, cryogenic, and in-situ imaging techniques, for resolving chemical inhomogeneity and materials dynamics in lithium battery electrodes and interfaces. The project aims to expand the spatial, temporal, and dimensional resolution of transmission electron microscopy and to enable quantitative analysis of beam-sensitive battery materials.

25 ENERGY STORAGE↗
DOE OSTI2025

High-Temperature Reference Electrode for Chloride Salts

The unique properties of molten salts enable their use in a wide range of applications, including metal electrodeposition, electrorefining, and as electrolytes in high-temperature batteries. Moreover, molten salts will be used as a coolant in molten salt reactors and as working media in pyrorocessing for nuclear energy applications. As a result, predicting the behavior and properties of the elements involved in the technological processes that employ molten salts is important. The activity of chloride ions in chloride molten salts has a large influence on the behavior of the salts in these applications and one of the key components in measuring the chloride activity is a stable reference electrode. This project aims to develop a reliable and convenient method for measuring chloride ion activity over a wide range of temperatures and salt compositions in chloride salt mixtures.

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

Formation of field-induced breakdown precursors on metallic electrode surfaces

Understanding the underlying factors responsible for higher-than-anticipated local field enhancements required to trigger vacuum breakdown on pristine metal surfaces is crucial for the development of devices capable of withstanding intense operational fields. In this study, we investigate the behavior of nominally flat copper electrode surfaces exposed to electric fields of hundreds of MV/m. Our novel approach considers curvature-driven diffusion processes to elucidate the formation of sharp breakdown precursors. To do so, we develop a mesoscale finite element model that accounts for driving forces arising from both electrostatic and surface-tension-induced contributions to the free energy. Our findings reveal a dual influence: surface tension tends to mitigate local curvature, while the electric field drives mass transport toward regions of high local field density. This phenomenon can trigger the growth of sharper protrusions, ultimately leading to a rapid enhancement of local fields and, consequently, to a runaway growth instability. We delineate supercritical and subcritical regimes across a range of initial surface roughness. Our numerical results are in qualitative agreement with experimentally reported data, indicating the potential practical relevance of field-driven diffusion in the formation of breakdown precursors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Efficient Leaching of Metal Ions from Spent Li-Ion Battery Combined Electrode Coatings Using Hydroxy Acid Mixtures and Regeneration of Lithium Nickel Manganese Cobalt Oxide

Extensive use of Li-ion batteries in electric vehicles, electronics, and other energy storage applications has resulted in a need to recycle valuable metals Li, Mn, Ni, and Co in these devices. In this work, an aqueous mixture of glycolic and lactic acid is shown as an excellent leaching agent to recover these critical metals from spent Li-ion laptop batteries combined with cathode and anode coatings without adding hydrogen peroxide or other reducing agents. An aqueous acid mixture of 0.15 M in glycolic and 0.35 M in lactic acid showed the highest leaching efficiencies of 100, 100, 100, and 89% for Li, Ni, Mn, and Co, respectively, in an experiment at 120 °C for 6 h. Subsequently, the chelate solution was evaporated to give a mixed metal-hydroxy acid chelate gel. Pyrolysis of the dried chelate gel at 800 °C for 15 h could be used to burn off hydroxy acids, regenerating lithium nickel manganese cobalt oxide, and the novel method presented to avoid the precipitation of metals as hydroxide or carbonates. The Li, Ni, Mn, and Co ratio of regenerated lithium nickel manganese cobalt oxide is comparable to this metal ratio in pyrolyzed electrode coating and showed similar powder X-ray diffractograms, suggesting the suitability of α-hydroxy carboxylic acid mixtures as leaching agents and ligands in regeneration of mixed metal oxide via pyrolysis of the dried chelate gel.

Electrochemistry↗
DOE OSTI2021

Design Considerations for Fast Charging Lithium Ion Cells for NMC/MCMB Electrode Pairs

Lithium ion cells that can be quickly charged are of critical importance for the continued and accelerated penetration of electric vehicles (EV) into the consumer market. Considering this, the U.S. Department of Energy (DOE) has set a cell recharge time goal of 10–15 min. The following study provides an investigation into the effect of cell design, specifically negative to positive matching ratio (1.2:1 vs. 1.7:1) on fast charging performance. By using specific charging procedures based on negative electrode performance, as opposed to the industrial standard constant current constant voltage procedures, we show that the cells with a higher N:P ratio can be charged to ~16% higher capacity in the ten-minute time frame. Cells with a higher N:P ratio also show similar cycle life performance to those with a conventional N:P ratio, despite the fact that these cells experience a much higher irreversible capacity loss, leading to a lower reversible specific capacity.

25 ENERGY STORAGE↗
DOE OSTI2021

Direct Mercury Detection in Landfill Leachate Using a Novel AuNP-Biopolymer Carbon Screen-Printed Electrode Sensor

A novel Au nanoparticle (AuNP)-biopolymer coated carbon screen-printed electrode (SPE) sensor was developed through the co-electrodeposition of Au and chitosan for mercury (Hg) ion detection. This new sensor showed successful Hg2+ detection in landfill leachate using square wave anodic stripping voltammetry (SWASV) with an optimized condition: a deposition potential of −0.6 V, deposition time of 200 s, amplitude of 25 mV, frequency of 60 Hz, and square wave step voltage of 4 mV. A noticeable peak was observed at +0.58 V associated with the stripping current of the Hg ion. The sensor exhibited a good sensitivity of ~0.09 μA/μg (~0.02 μA/nM) and a linear response over the concentration range of 10 to 100 ppb (50–500 nM). The limit of detection (LOD) was 1.69 ppb, which is significantly lower than the safety limit defined by the United States Environmental Protection Agency (USEPA). The sensor had an excellent selective response to Hg2+ in landfill leachate against other interfering cations (e.g., Zn2+, Pb2+, Cd2+, and Cu2+). Fifteen successive measurements with a stable peak current and a lower relative standard deviation (RSD = 5.1%) were recorded continuously using the AuNP-biopolymer-coated carbon SPE sensor, which showed excellent stability, sensitivity and reproducibility and consistent performance in detecting the Hg2+ ion. It also exhibited a good reliability and performance in measuring heavy metals in landfill leachate.

Hwang, Jae-Hoon (ORCID:0000000220100864)↗
DOE OSTI2021

The Surge of Metal–Organic-Framework (MOFs)-Based Electrodes as Key Elements in Electrochemically Driven Processes for the Environment

Metal–organic-frameworks (MOFs) are emerging materials used in the environmental electrochemistry community for Faradaic and non-Faradaic water remediation technologies. It has been concluded that MOF-based materials show improvement in performance compared to traditional (non-)faradaic materials. In particular, this review outlines MOF synthesis and their application in the fields of electron- and photoelectron-Fenton degradation reactions, photoelectrocatalytic degradations, and capacitive deionization physical separations. This work overviews the main electrode materials used for the different environmental remediation processes, discusses the main performance enhancements achieved via the utilization of MOFs compared to traditional materials, and provides perspective and insights for the further development of the utilization of MOF-derived materials in electrified water treatment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Electrodes with Electrodeposited Water-excluding Polymer Coating Enable High-Voltage Aqueous Supercapacitors

Aqueous supercapacitors are powerful energy sources, but they are limited by energy density that is much lower than lithium-ion batteries. Since raising the voltage beyond the thermodynamic potential for water splitting (1.23 V) can boost the energy density, there has been much effort on water-stabilizing salvation additives such as Li 2 SO 4 that can provide an aqueous electrolyte capable of withstanding ~1.8 V. Guided by the first-principles calculations that reveal water can promote hydrogen and oxygen evolution reactions, here, we pursue a new strategy of covering the electrode with a dense electroplated polymerized polyacrylic acid, which is an electron insulator but a proton conductor and proton reservoir. The combined effect of salvation and coating expands the electrochemical window throughout pH 3 to pH 10 to 2.4 V for both fast and slow proton-mediated redox reactions. This allows activated carbon to quadruple the energy density, a kilogram of nitrogen-doped graphene to provide 127 Watt-hour, and both to have improved endurance because of suppression of water-mediated corrosion. Therefore, aqueous supercapacitors can now achieve energy densities quite comparable to that of a lithium-ion battery, but at 100 times the charging/discharging speed and cycle durability.

Dong, Wujie↗
DOE OSTI2024

“Green” Fabrication of High-performance Transparent Conducting Electrodes by Blade Coating and Photonic Curing on PET for Perovskite Solar Cells

This study presents an innovative material processing approach to fabricate transparent conducting electrodes (TCEs) on polyethylene terephthalate (PET) substrates using blade coating and photonic curing. The hybrid TCEs consist of a multiscale Ag network, combining silver metal bus lines and nanowires, overcoated by an indium zinc oxide layer, and then photonically cured. Blade coating ensures film uniformity and thickness control over large areas. Photonic curing, a non-thermal processing method with significantly lower carbon emissions, enhances the conductivity and transparency of the coated layers. Our hybrid TCEs achieve an average transmittance of (81 ± 0.4)% referenced to air ((90 ± 0.4)% referenced to the PET substrate) in the visible range, an average sheet resistance of (11 ± 0.5) Ω sq−1, and an average surface roughness of (4.3 ± 0.4) nm. We benchmark these values against commercial PET/TCE substrates. Mechanical durability tests demonstrate <3% change in resistance after 2000 bending cycles at a 1 in radius. The scalable potential of the hybrid TCE fabrication method is demonstrated by high uniformity and excellent properties in 7 in × 8 in large-area samples and by performing the photonic curing process at 11 m min−1. Furthermore, halide perovskite solar cells fabricated on these hybrid TCEs achieve average and champion power conversion efficiencies of (10.5 ± 1.0) % and 12.2%, respectively, and significantly outperform devices made on commercial PET/TCEs. This work showcases our approach as a viable pathway for high-speed “green” manufacturing of high-performance TCEs on PET substrates for flexible optoelectronic devices.

Bonner, Justin C↗