Search NASA⌕ Search

SEARCH · Search NASA

Results for “Li-ion battery”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Neural Posterior Estimation for Scalable and Accurate Inverse Parameter Inference in Li-Ion Batteries

Diagnosing the internal state of Li-ion batteries is critical for battery research, operation of real-world systems, and prognostic evaluation of remaining lifetime. By using physics-based models to perform probabilistic parameter estimation via Bayesian calibration, diagnostics can account for the uncertainty due to model fitness, data noise, and the observability of any given parameter. However, Bayesian calibration in Li-ion batteries using electrochemical data is computationally intensive even when using a fast surrogate in place of physics-based models, requiring many thousands of model evaluations. A fully amortized alternative is neural posterior estimation (NPE). NPE shifts the computational burden from the parameter estimation step to data generation and model training, reducing the parameter estimation time from minutes to milliseconds, enabling real-time applications. The present work shows that NPE can infer parameters equally or more accurately than Bayesian calibration, even if it leads to higher voltage reconstruction errors. We also demonstrate that the higher computational costs for data generation are tractable even in high-dimensional cases (ranging from 6 to 27 estimated parameters). The NPE method also offers several interpretability advantages over Bayesian calibration, such as local parameter sensitivity to specific regions of the voltage curve. The NPE method is demonstrated using an experimental fast charge dataset, with parameter estimates validated against measurements of loss of lithium inventory and loss of active material. The implementation is made available in a companion repository (https://github.com/NatLabRockies/BatFIT).

25 ENERGY STORAGE↗
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 OSTI2026

Africa Battery Energy Storage Systems (BESS) Capacity Building Li-Ion Battery Degradation and Performance [Slides]

This presentation is intended for power system engineers, operators, and planners who work on isolated power systems that have (or may soon have) high levels of power generation coming from wind turbines, solar farms, and battery energy storage, which are collectively referred to as inverter-based resources. It describes the basics of lithium-ion battery energy storage systems and lithium-ion battery degradation. Battery degradation at the cell-level is explained, and then the structure and degradation of battery energy storage systems is also explained. This is intended to help power system engineers, operators, and planners to understand and effectively utilize battery energy storage systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Gas-driven short disconnection mitigates thermal runaway in Li-ion batteries under mechanical abuse

Mechanical abuse poses a critical safety risk to Li-ion batteries by inducing internal short circuits that initiate thermal runaway. Remarkably, voltage recovery frequently emerges during thermal runaway initiation, a phenomenon that conventional theories fail to explain. Here, our study develops a new multiphysics mechanism to explain voltage recovery, termed gas-driven short disconnection, whereby internal gas pressure mechanically disengages short-circuit contacts and causes the cell voltage to rebound. This mechanism incorporates gas generation and its structural impact on the short circuit. Real-time optical and thermal imaging and X-ray computed tomography reveal fluid-structure interaction between internal gas flow and adjacent shorting contacts. We establish a mechanistic framework linking gas-driven short disconnection to cell-level voltage and temperature responses, elucidating the extension–truncation pattern of voltage recovery. Furthermore, thermal regime maps show that a voltage recovery duration exceeding 5 s correlates with limited temperature rise below 150 °C, indicating that sustained short-circuit disconnection suppresses Joule heating. Additionally, a dimensionless criterion is deduced from scaling analysis for physical plausibility of gas-driven short disconnection in mechanically abused cells. This finding inspires smart venting control, which regulates gas release to maintain the internal pressure while dissipating gas enthalpy, thereby providing a device-level strategy for thermal runaway mitigation.

Gas-driven short disconnection↗
DOE OSTI2026

Tailored Solvent Treatment for Optimized Production of Upcycled Anodes from End-Of-Life Li-Ion Batteries

Recycling processes for lithium-ion batteries typically overlook graphite because of its lower market value relative to that of transition-metal-containing cathode materials. However, graphite recovered from cycled lithium-ion batteries holds additional engineered value associated with the solid-electrolyte interphase (SEI). The SEI contributes critical electronic passivation of the graphite surface but becomes highly resistive with extended cycling, yielding poor cell performance. In this work, we apply tailored solvent treatment to end-of-life (EOL) graphite anodes to selectively remove adverse SEI components while retaining beneficially passivating species. We evaluate a series of polar protic solvents to achieve targeted removal of SEI components and control selectivity through rational variation in solvent properties. The physiochemical properties of treatment solvents correlate with both the retained SEI composition and the corresponding electrochemical performance of solvent-treated “upcycled” graphite anodes. Within the initial set of solvents evaluated, top-performing candidates show capacity and Coulombic efficiency nearly equivalent to those of an analogous pristine anode, as well as promising electrochemical performance enhancement with regard to irreversible capacity-loss metrics. This study establishes critical design principles for an optimized anode upcycling method that enhances the value of recycled graphite by retaining and upgrading the SEI.

25 ENERGY STORAGE↗
DOE OSTI2026

Phase Transformation Enables Stable Cycling and Fast Charging of Cation-Disordered Rocksalt Cathodes

Developing high-capacity, long-life cathodes is critical to overcome the energy limitations of current Li-ion batteries. In this work, we report a Li-excess cation-disordered rocksalt (DRX) cathode, Li 1.167 Mn0.7Ti 0.133 O 1.8 F 0.2 (M 0.7 F 0.2 ), which demonstrates excellent electrochemical performance. This cathode delivers a capacity approaching 250 mAh g –1 and maintains 200 mAh g –1 over 200 cycles with an average discharge voltage of 3.1 V at 2 V cutoff. The formation of a spinel-like phase during cycling enables fast charging, achieving over 240 mAh g –1 at 2C for 100 cycles. Combined X-ray absorption spectroscopy and transmission electron microscopy reveal reversible electrochemical redox processes and stable Mn local structures during 2 V discharge. These results highlight the potential of DRX cathodes for next-generation Li-ion batteries and provide insights into strategies to overcome kinetic limitations and optimize the cathode-electrolyte interface.

25 ENERGY STORAGE↗
DOE OSTI2026

Jumpstart Opportunities to Unleash Leadership in Energy Storage (JOULES)

Current-generation Li-ion batteries with cobalt- and nickel-containing cathodes and graphite anodes are approaching performance and cost limits. In this program, 24M Technologies, Inc. (24M) is teaming with the Massachusetts Institute of Technology (MIT) and University of Michigan (UM) to develop low cost and fast charging sodium metal batteries with good low-temperature performance and high energy density, building upon previous work performed under ARPA-E programs. Key achievements include optimization of solid electrolyte and anode current collector, optimized cathode active materials, development of high-performance electrolyte formulations, and integration of these components into full cells. The cell design incorporates (1) an ultra-thick cathode (>9 mAh/cm 2 ) comprising advanced cobalt-free, sodium cathode active material, (2) advanced fast-charging electrolyte (up to 12 mS/cm) developed using machine learning and automated high-throughput screening technology by UM, and (3) ceramic modified separator that enable smooth Na transport and deposition, developed at MIT, enabling a high-energy density anode-free configuration and maximizing the energy density of sodium batteries. The team has successfully combined these approaches to sodium chemistry and paved the way to meeting the fast-charging, high-energy density, and low-cost requirements of next-generation drone, electric vertical take-off and -landing, and electric vehicle batteries. Performance for anode-free sodium cells developed under this program is more powerful than the commercial Li-ion batteries. The final deliverable cell design has achieved over 300 Wh/kg and volumetric energy density above 800 Wh/L (Table 1). Additionally, the team has achieved over (1) a lifetime of 340 cycles, (2) 80% capacity retention at -20 °C (compared 25 °C), and (3) the ability to fast charge to 80% SOC in 20 minutes.

25 ENERGY STORAGE↗
DOE OSTI2026

Particle‐Size‐Dependent Lithium‐Ion Transport in PEO/LLZO Composite Electrolytes

Lithium-metal batteries with solid electrolytes can deliver higher energy density and improved safety than conventional Li-ion batteries. Among solid electrolyte candidates, polymer/ceramic composite electrolytes are attractive because they combine polymer flexibility with the high ionic conductivity of ceramics. However, whether ceramic fillers synergistically reduce polarization losses in the polymer matrix remains unclear. A central unknown is the critical polymer/ceramic interfacial resistance (Rint,crit), below which adding ceramics lowers electrolyte overpotential. Here, we present the first macroscale model framework to quantify R int,crit for composite electrolytes based on polyethylene oxide (PEO) and Ta-doped Li 7 La 3 Zr 2 O 12 (LLZO). A 1D model for DC-polarization of tri-layer cells (PEO-LiTFSI/LLZO/PEO-LiTFSI) shows that LLZO surface functionalization reduces the PEO/LLZO interfacial resistance, consistent with electrochemical impedance measurements. Extending to a 2D composite model, we show notably that Rint,crit scales linearly with LLZO particle diameter and shifts toward experimentally accessible values (e.g., 28.8 Ωcm 2 ) as particle size increases. At fixed ceramic volume fraction, larger LLZO particles reduce the number of interfacial crossings, driving more current through the ceramic phase and lowering concentration polarization. In contrast, R int,crit is largely independent of ceramic volume fraction. These results demonstrate that ceramic filler-size engineering can enable synergistic, energy-efficient transport in polymer/ceramic composite electrolytes.

25 ENERGY STORAGE↗
DOE OSTI2024

N-Doped Graphene (N-G)/MOF(ZIF-8)-Based/Derived Materials for Electrochemical Energy Applications: Synthesis, Characteristics, and Functionality

In recent years, graphene-type materials originating from metal–organic frameworks (MOFs) or integrated with MOFs have exhibited notable performances across various applications. However, a comprehensive understanding of these complex materials and their functionalities remains obscure. While some studies have reviewed graphene/MOF composites from different perspectives, due to their structural–functional intricacies, it is crucial to conduct more in-depth reviews focusing on specific sets of graphene/MOF composites designed for particular applications. In this review, we thoroughly investigate the syntheses, characteristics, and performances of N-G/MOF(ZIF-8)-based/derived materials employed in electrochemical energy conversion and storage systems. Special attention is given to realizing their fundamental functionalities. The discussions are divided into three segments based on the application of N-G/ZIF-8-based/derived materials as electrode materials for batteries, electrodes for electrochemical capacitors, and electrocatalysts. As electrodes for batteries, N-G/MOF(ZIF-8) materials can mitigate issues like an electrode volume expansion for Li-ion batteries and the ‘shuttle effect’ for Li-S batteries. As electrodes for electrochemical capacitors, these materials can considerably improve the ion transfer rate and electronic conductivity, thereby enhancing the specific capacitance while maintaining the structural stability. Also, it was observed that these materials could occasionally outperform standard platinum-based catalysts for the electrochemical oxygen reduction reaction (ORR). The reported electrochemical performances and structural parameters of these materials were carefully tabulated in uniform units and scales. Through a critical analysis of the present synthesis trends, characteristics, and functionalities of these materials, specific aspects were identified that required further exploration to fully utilize their inherent capabilities.

Electrochemistry↗
DOE OSTI2026

Atomic-Scale Imaging of Lithium Vacancies in a Battery Cathode by Multislice Electron Ptychography

Atomic-resolution imaging of battery materials is critical for identification of local defects and structural variations, which are tied to battery performance. However, since battery materials are, by design, optimized to allow ion motion in response to an applied electric field, they are also very sensitive to radiation damage by an electron beam. Image resolution is therefore severely constrained by the dose applied. Here, we show that multislice electron ptychography (MEP) can provide sub-ångström lateral resolution images of both light and heavy elements of a Li-ion battery cathode, along with nanometer-scale depth information and greater dose efficiency than conventional electron microscopy methods. Using the depth-sectioning capability of MEP, we have been able to obtain direct visualizations of Li vacancy clusters, atom column by atom column, in Li x Ni 0.33 Mn 0.33 Co 0.33 O 2 (NMC111) cathodes. This capability to track Li distributions will be valuable in understanding, informing, and optimizing electrode material design for ion storage and transfer.

batteries↗
DOE OSTI2026

Novel architectures for stabilization of Mn-rich cathodes: a high-valent approach to interfaces

Lithium- and manganese-rich (LMR) layered oxides continue to generate significant interest as promising, earth-abundant cathode materials for next-generation Li-ion batteries. In spite of their attractive capacity and cost advantages, a few long-standing challenges still hamper their widespread adoption, with manganese dissolution being one of the most persistent and vexing issues. In the present study, we explore the incorporation of Sb5+ as a high-valent cation and exploit its ability to form unique lithium-rich surface and grain-boundary structures that can integrate directly with the LMR lattice. When synthesized under appropriate conditions, Sb5+ orders strongly with Li+ to form localized Li+–Sb5+ motifs, which play a key role in restructuring the surface and grain-boundary regions. These restructured regions act as protective, stabilizing entities that substantially suppress electrolyte-driven side reactions, reduce impedance growth, limit manganese dissolution, and help retain cyclable lithium during long-term electrochemical cycling. Further improvements of the electrochemical performance of Sb-treated LMR were achieved using a well-known additive to mitigate Mn dissolution and highlight the synergistic effects of combined strategies. Overall, this work showcases how high-valent elements such as Sb5+ can help tailor the surface and intergranular regions and work in synergy with other modifiers (e.g. electrolyte additives), enhancing the cycle life and practical viability of LMR cathodes for use in graphite-based full cells.

Mallick, Subhadip [Argonne National Laboratory (AN↗
DOE OSTI2026

Complex-Concentrated Anion Doping Enables Ultra-Stable Lattice Oxygen and Structural Integrity in Lithium-Rich Layered Oxide Cathodes

Lithium- and manganese-rich layered oxides (LMR) stand out as next-generation lithium-ion cathode chemistries, which harness both transition-metal and lattice-oxygen redox processes to deliver exceptional capacity and energy density. However, their full potential is hindered by intrinsic oxygen instability and structural degradation, resulting in pronounced voltage fade and capacity decay. Here, we present a complex-concentrated anion-doping paradigm in which multiple anions, F, Br, and S, are incorporated into the oxygen sublattice to enhance oxygen-redox and structural stability. X-ray absorption spectroscopy and aberration-corrected scanning transmission electron microscopy confirm ultra-stable local oxygen coordination environments during long-term cycling, with detrimental phase transformations and oxygen-loss-induced cavitation dramatically inhibited. Notably, we show that the characteristic LiTM6 transition metal (TM) honeycomb ordering is preserved even after electrochemical cycling. Concurrently, this strategy yields an unprecedented volume change of only 0.63% upon charging to 4.8 V vs. Li+/Li, achieving the first zero-strain LMR cathode. The resulting LMR cathode delivers ultralow voltage fade (1 mV per cycle during the first 100 cycles and becomes negligible in subsequent cycles) and outstanding energy retention (93% after 200 cycles) in a pouch cell configuration. Our complex-concentrated anion-doping concept establishes a broadly applicable strategy for resolving chemo-mechanical failure mechanisms in ceramic intercalation electrodes for next-generation energy storage.

Li-ion batteries↗
DOE OSTI2026

Linking DSC/TGA to Cell Levels: Energetics, Evolved Gases, and Thermal Safety of NMC811‐Graphite Micro‐Cell

Thermochemical characterization of battery materials links intrinsic material properties to decomposition pathways, heat generation, and gas evolution that govern performance and safety. Despite extensive work on NMC811-Graphite, variability across partial configurations and the limited adoption of micro-cell architectures (cathode+anode+electrolyte+separator) hinder robust cell-scale interpretation. Accordingly, this work establishes a bottom-up, component-resolved methodology integrating DSC/TGA, evolved gas analysis (EGA), and in situ XRD to link decomposition pathways and energy release across partial and micro-cell configurations, providing a transferable assessment of safety and stability in emerging chemistries. In separator-free configurations, the gas–solid reaction between cathode-evolved O 2 and anode-leached Li dominates the net heat release (1139 J g −1 ). In contrast, in the micro-cell configuration, the separator hinders O 2 transport and alters the timing and pathways of other reactions, and reduces the net energy release to 618 J g −1 . Energy release was organized into defined temperature windows that provide a framework for a thermodynamic model combining quantified gas evolution with selected decomposition pathways and effective reaction enthalpies to estimate net specific energy release, with agreement between DSC and cell-level tests. Ex situ XPS of heat-treated samples extends post-mortem analysis to thermal-abuse regimes, supporting key pathway elements.

25 ENERGY STORAGE↗
DOE OSTI2026

Energy Storage Technologies and U.S. Department of War Requirements

This report offers an overarching primer the energy storage market and assessment of each technology’s suitability for U.S. Department of War applications. We find that battery energy storage is the most promising technology for energy storage applications in terms of energy density and cost. While commercial and advanced Li-ion can satisfy certain electric mobility (e.g., cars, midsized vehicles) and electric flight application (e.g. drones) needs of DoW, next generation technologies like Li metal solid-state batteries, and conversion chemistries (Li-air, Li-CFx) are needed for heavy duty applications like armored vehicles, tanks, airplanes, jets. Batteries should also be supplemented with technologies such as supercapacitors and next-generation flywheels to provide short bursts of high energy for high power needs. Thermal energy storage solutions (sensible and latent heat) and fuel cells (PEMFC and SOFC) are good alternatives for supporting energy storage applications in terms of energy density and cost. Gravity-based energy storage promises the least energy density with high cost and should only be used for niche DoW applications. Of the different gravity energy storage technologies reviewed, pumped-hydro, flywheel, and compressed air energy storage are promising, while solid gravity energy storage appears the least attractive. Military facilities requiring 14 days of energy storage can benefit from flow batteries, especially commercial VFRBs and next generation iron-air systems. While VFRBs are expensive, iron-air batteries have the coupled benefits of low cost and good energy density promising 100+ hours of storage.

25 ENERGY STORAGE↗
DOE OSTI2026

Single-crystal NMC622 from combustion-assisted solid-state synthesis: Tunable particle size, voltage-dependent stability, and Li-ion diffusion

Cost-effective and scalable synthesis of single-crystal lithium–metal-oxide cathodes with controlled size and morphology remains challenging for advancing high-performance lithium-ion batteries. Here, we demonstrate a solution combustion–assisted solid-state method for producing single-crystal NMC622 with tunable particle size at various lithium stoichiometries. Structural and electronic characteristics were probed using synchrotron-XANES, EXAFS, XRD and XPS, confirming well-defined coordination environments and phase purity up to Li ≈ 1.3. The electrochemical behavior of LixNMC (x = 1.0 and 1.3) single crystals was evaluated across 2.8–4.3 V and 2.8–4.7 V windows to elucidate the effects of lithium content and operating voltage. At 2.8–4.3V, Li1.3NMC exhibits higher initial capacity due to its larger lithium inventory, while Li1.0NMC shows superior long-term retention driven by its larger crystal size and reduced structural distortion. Increasing the cutoff voltage to 4.7 V enhances the initial capacity of both compositions by 17–25%, but long-term capacity retention ultimately converges to values comparable to those at 4.3 V due to voltage-induced degradation, where Li+ diffusion constant remains lying ranging from 10−12 –10−11 cm2s−1. Overall, this study establishes a scalable combustion-assisted route for synthesizing tunable single-crystal NMC622 and highlights the interplay between lithium stoichiometry, particle size, and voltage window in governing cathode stability.

Roy, Subrata C [Jackson State University]↗
DOE OSTI2026

Data mining the missing ordered phases of Li/Na metal oxides

Data-driven discovery of Li-ion and Na-ion battery materials has been pioneered by generic materials data platforms such as the Materials Project. After decades of progress, it is timely to ask whether there remain underexplored compositional spaces. Here, in this work, we present a systematic data-mining effort to uncover missing ordered binary, ternary and quaternary Li/Na-containing metal oxides using high-throughput density functional theory (DFT). Building on 19,120 stable and metastable oxides entries from the Materials Project, we performed 13,245 additional calculations through isovalent substitutions of known ground states, experimentally reported compounds, and specific prototype structures. Our study identifies 36 new ground states within the GGA/GGA + U convex hull and 45 within the r 2 SCAN convex hull. Additionally, we identified 840 metastable compounds from GGA/GGA + U and 979 from r 2 SCAN that are absent in the present Materials Project databases. Moreover, we have tripled the metastable materials in compositional spaces with a molar ratio of cation/anion >1, highlighting the overlooked opportunities in this compositional space.

25 ENERGY STORAGE↗