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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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All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2025

Design of robust and versatile hydrocarbon-based single-ion-conducting polymer electrolytes

Hydrocarbon-based polymers offer several advantages, including lower environmental impacts, cost effectiveness, and the ability to finely tune properties. Here, we have developed trifluoromethanesulfonimide (TFSI)-functionalized poly(norbornene) (PNB) polymers utilizing a specifically designed oxa-Michael addition of a vinyl TFSI anion to an alcohol. Our results reveal that PNB-TFSI derivatives exhibit superior thermal stability and mechanical robustness compared with Nafion. The optimized PNB-TFSI-H-48 polymer (IEC 1.86 mmol/g) exhibits equivalent performance to Nafion as an anode ionomer in a proton exchange membrane fuel cell. Exchanging the counter ion to Li + enables PNB-TFSI to be used for Li-ion battery applications. Propylene carbonate plasticized PNB-TFSI derivatives achieve an Li-ion conductivity of over 10 −5 S/cm at 30°C. This Li polymer electrolyte exhibits excellent electrochemical stability (5 V vs. Li + /Li) and good cycling in a Li symmetric cell. These results highlight the potential and rational design of PNB-TFSI polymers for next-generation energy storage and conversion technologies.

08 HYDROGEN↗
DOE OSTI2025

Toward High-Voltage Cathodes for Zinc-Ion Batteries: Discovery Pipeline and Material Design Rules

Efficient energy storage systems are crucial to address the intermittency of renewable energy sources. As multivalent batteries, Zn-ion batteries (ZIBs), while inherently low voltage, offer a promising low-cost alternative to Li-ion batteries due to the viable use of zinc as the anode. However, to maximize the potential impact of ZIBs, rechargeable cathodes with improved Zn diffusion are needed. To better understand the chemical and structural factors influencing Zn-ion mobility within battery electrode materials, we employ a high-throughput computational screening approach to systematically evaluate candidate intercalation hosts for ZIB cathodes, expanding the chemical search space on empty intercalation hosts that do not contain Zn. We leverage a high-throughput screening funnel to identify promising cathodes in ZIBs, integrating screening criteria with density functional theory (DFT)-based calculations of Zn2+ intercalation and diffusion inside the host materials. Using these data, we identify the design principles that favor Zn-ion mobility in candidate cathode materials. Building on previous work on divalent-ion cathodes, this study broadens the chemical space for next-generation multivalent energy storage systems.

electrodes↗
DOE OSTI2025

Single-Ion Conducting Polymer Electrolyte Enabled via Aza-Michael Addition

Single-ion conducting polymer electrolytes present a possible route for achieving high energy density next-generation batteries due to their flexible nature and high cation transport number. The trifluoromethanesulfonimide (TFSI) functional group represents one of the most efficient tethered anions for Li-ion conductivity. However, the covalent attachment of TFSI groups into polymer electrolytes has been challenging and costly due to its synthetic difficulty and limited commercial availability of building blocks. Here, we present a new polymer electrolyte synthesized by the Michael addition reaction between poly(allylamine) (PAA) and a vinyl TFSI anion under mild reaction conditions. The resulting PAATFSI exhibits a lower glass transition temperature and several orders of magnitude higher Li-ion conductivity than similar TFSI-based single-ion conducting homopolymers in the dry state. Moreover, PAATFSI exhibits excellent Li-ion conductivity (2.7 × 10 –4 S/cm at 30 °C) with the addition of a plasticizer (60 wt % of carbonate solvent), which enables stable lithium–metal battery performance. In conclusion, this study demonstrates a facile route for the synthesis of new single-ion conducting polymer electrolytes that opens a library of possibilities to enable the realization of polymer-based batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

Weakly Solvating Electrolyte to Enable Lithium- and Manganese-Rich Cathode-Based Li-Ion Batteries

Traditional ethylene carbonate (EC)-based electrolytes exhibit strong solvation power at the surface of the layered transition metal oxide cathodes, which accelerates transition metal dissolution. The subsequent migration and deposition of dissolved transition metal species on the anode surface lead to significant capacity fading. To overcome this difficulty, we report a weakly solvating, all-fluorinated electrolyte designed to mitigate transition metal dissolution. For the first time, the role of electrolyte solvation in suppressing transition metal dissolution is systematically investigated. The tailored electrolyte significantly reduces transition metal dissolution and enhances the electrochemical performance of Li- and Mn-rich (LMR) cathode/graphite cells. This solvation-modulating strategy offers a broadly applicable framework for stabilizing interphases in other earth-abundant cathode chemistries, which similarly demand kinetic protection against interfacial degradation.

25 ENERGY STORAGE↗
DOE OSTI2025

Advancing Mn-Based Li-Ion Battery Cathodes via a Partially Cation-Disordered Zigzag-Type Li–Nb–Mn–O Framework

Mn-based Li-ion battery cathodes encompass a great variety of materials structures. Decades of research effort have proven that developing a Mn-based structure featuring a high redox activity, stable cycling, and cost-effectiveness is a longstanding challenge. Motivated by such a need and inspired by the structural diversity of Mn-based cathodes, we develop a partially cation-disordered lithium niobium manganese oxide with a zigzag structure, filling the knowledge gap between zigzag-ordered and fully disordered Li-Mn-based oxides. Electrochemically, the partially disordered cathode greatly unlocks the redox activity of the zigzag lattice and maintains the cycling stability. Mechanism-wise, the partial disordering suppresses the disproportionation reaction of Mn(III) and facilitates a disordered λ-MnO 2 -tetragonal cation-disordered rock salt structural transformation. Furthermore, the work suggests the substantial opportunity of using partial disordering as the key strategy to revive locked-up redox activities and realize new energy storage mechanisms, for the pursuit of high-performance cost-effective battery materials.

25 ENERGY STORAGE↗
DOE OSTI2025

Topotaxially grown composite cathodes for cobalt-free high-energy long-life Li-ion batteries

The vehicle industry’s increasing demand for electrification necessitates the removal of expensive and rare cobalt from current high-energy batteries. However, eliminating cobalt poses challenges due to its vital role in maintaining the layered structural ordering and cycling stability of commonly used Li(NiMnCo)O 2 cathodes. As an alternative to conventional layered oxide designs, we report a lithium nickelate cathode with a composite structure comprising major stoichiometric layered and minor rocksalt phases within the same oxygen lattice. This material outperforms conventional designs by maintaining stable battery operation at voltages up to 4.8 V vs. Li|Li + , with 88% capacity retention after 1000 cycles at 2C. The topotaxial-growth-enabled interlock between the two components mitigates chemo-mechanical degradation, offering a promising pathway to cobalt-free cathodes. Additionally, we reveal a miscibility gap in the Li-Ni-O system that enables kinetic adjustment of composition and structure during sintering, thereby tuning the functionality of high-energy cathodes.

25 ENERGY STORAGE↗
DOE OSTI2025

Exploring a new synthesis route to lithium-excess disordered rock salt (DRX) cathode materials

Lithium-excess disordered rock salt (DRX) materials are promising candidates for Co/Ni-free Li-ion cathodes due to their high specific energy (800+ W h kg −1 ) and compositional flexibility. DRX cathodes are typically synthesized using solid-state reactions, which are difficult to scale and provide little-to-no control over particle morphology. Here, to address this bottleneck, the present study reports a two-step, solution-based reaction route to prepare Mn/Ti-based DRX oxyfluoride cathodes with nominal compositions of Li 1.25 Mn 0.5 Ti 0.3 O 1.95 F 0.05 and Li 1.35 Mn 0.7 Ti 0.1 O 1.85 F 0.15 . More specifically, a glycine–nitrate combustion reaction is used to produce a lithiated transition metal oxide, which is further reacted with LiF to produce high-purity DRX powders. Remarkably, this route yields 80–90% pure DRX after annealing for 1 h at 800–1000 °C, and 19 F solid-state nuclear magnetic resonance (ssNMR) spectra demonstrate that F− anions are successfully incorporated into the DRX structure. Cathodes prepared using this approach exhibit promising electrochemical performance, with Li 1.35 Mn 0.7 Ti 0.1 O 1.85 F 0.15 attaining reversible capacities ∼210 mA h g −1 and moderate cycling stability in half cells (65% capacity retention over 150 cycles). Overall, these results demonstrate that utilizing novel metal oxide precursors presents a viable and largely unexplored method to produce high-performance Co/Ni-free DRX cathodes.

25 ENERGY STORAGE↗
DOE OSTI2026

Mechanistic insight into the effects of A-site doping in perovskite nanorods on interfacial Li-ion and Na-ion transport in polymer–perovskite composite electrolytes

Composite polymer electrolytes (CPEs) offer a promising pathway to safer and higher energy density electrochemical energy storage yet optimizing interfacial ion transport remains a critical challenge due to high resistances and a lack of understanding of the complex interfacial electrostatic interactions. This work investigates the mechanistic origins of the interfacial ion transport enhancement in single-ion conducting (SIC) polymer electrolytes filled with A-site disordered perovskite LaxMyTiOz (LMTO) (M = Li, Na, K) nanorods. By integrating Density Functional Theory (DFT) with broadband dielectric spectroscopy (BDS) and pulsed-field-gradient NMR (PFG-NMR), we analyze the ion transport behavior in Li-based and Na-based SIC systems containing compositionally distinct LMTO fillers (LMTO800 and LMTO900). Specifically, we introduce the site-to-site energy difference (ΔE) descriptor, which extends beyond single-site descriptors such as adsorption energy and ion binding energies. We demonstrate that ΔE together with ion binding energies provide a more comprehensive picture of the energy landscape at the polymer–ceramic interface. The combined DFT and experimental results show that A-site doping in the ceramic filler can effectively modulate ΔE and ion binding energies, creating a favorable potential energy landscape that promotes enhanced ion transport along the interface. This comprehensive study illustrates the impact of ceramic compositional tuning on interfacial ion transport and provides materials design rules towards real-world applications.

B shepard, Lauren [Pennsylvania State University]↗
DOE OSTI2025

Revealing the potential of nickel zinc ferrite: Facile synthesis and cost-effective anode for lithium-ion batteries

The increasing demand for lithium-ion batteries (LIBs) underscores the need for cost-effective alternative anode materials to ensure efficient Li-ion storage, given their pivotal role in various industries. This research focuses on the facile synthesis of nickel zinc ferrite (NZFO: Ni 0.65 Zn 0.35 Fe 2 O 4 ) and conducts comprehensive electrochemical analyses to evaluate its potential as a high-capacity alternative anode material for LIBs. The NZFO-CMR [sodium carboxymethyl cellulose (2%) and styrene-butadiene rubber (1%)] exhibited an initial delithiated capacity of ∼1232 mA h g −1 and maintained a stable capacity of around 358 mA h g −1 , along with an average Coulombic efficiency of 99.6% over 200 cycles. Cyclic voltammetry analysis revealed that Li-ion insertion was predominantly governed by ion diffusion, and the consistent correlation observed in electrochemical impedance spectroscopy spectra indicated stable electrochemical behavior throughout cycling. The facile synthesis approach and reasonable electrochemical performance of NZFO suggest its potential as an alternative anode material for advancing LIB's technology.

25 ENERGY STORAGE↗
DOE OSTI2025

Fast lithium ion diffusion in brownmillerite Li x Sr 2 Co 2 O 5

Transition metal oxides not only exhibits novel magnetic properties but also provides outstanding ionic transports. Ionic conductors have great potential for interesting tunable physical properties via ionic liquid gating and novel energy storage applications such as all-solid-state lithium batteries. In particular, low migration barriers and high hopping attempt frequency are the keys to achieve fast ion diffusion in solids. Taking advantage of the oxygen-vacancy channel in Li x Sr 2 Co 2 O 5 , we show that migration barriers of lithium ion are as small as 0.28–0.17 eV depending on the lithium concentration rates. Our first-principles calculation also investigated hopping attempt frequency and concluded the room temperature ionic diffusivity and ion conductivity are high as 10 −7 –10 −6 cm 2 s −1 and 10 −3 –10 −2 Scm −1 , respectively, which outperform most of perovskite-type, garnet-type, and sulfide Li-ion solid-state electrolytes. This work proves Li x Sr 2 Co 2 O 5 as a promising super-ionic conductor.

Crystallographic defects↗
DOE OSTI2026

Disentangling cation effects on ion mobility and structure in ionic liquid electrolytes

Ionic liquids (ILs) are low-temperature molten salts, where ion transport is primarily governed by ion–ion interactions. Yet, the impact of organic IL cations on critical electrolyte properties such as ion dissociation and overall transport behavior in lithium-salt-doped ILs remains poorly understood. Moreover, despite their critical role in designing IL-based electrolytes for energy storage applications, ion–ion interactions and ion-specific transport under an applied electrical potential are seldom quantified, largely due to the unique experimental and computational challenges involved. Herein, we compare transport properties obtained using 1 H, 7 Li, and 19 F pulsed-field gradient nuclear magnetic resonance (NMR) and electrophoretic NMR (eNMR) with those measured by electrochemical impedance spectroscopy. Non-equilibrium molecular dynamics (MD) simulations and eNMR confirm the presence of negatively charged [Li(TFSI) n ] (1−n) aggregates that migrate towards the positive electrode, resulting in negative lithium transference numbers. Equilibrium MD simulations reveal a vehicular Li ion transport mechanism facilitated by long-lived aggregates with Li + cations strongly bound to multiple TFSI − anions. Finally, we observe an inverse relationship between the apparent charge of the TFSI − anion in the neat IL, which is dictated by the IL cation, and Li + transport in the salt-doped systems. This highlights the opportunity to tune electrolyte performance by tailoring cation chemistry.

Li-ion batteries↗
DOE OSTI2025

Anion sublattice design enables superionic conductivity in crystalline oxyhalides

Solid-state batteries are attractive energy storage systems as a result of their inherent safety, but their development hinges on advanced solid-state electrolytes (SSEs). Most SSEs remain largely confined to single-anion systems (e.g., sulfides, oxides, halides, and polymers). Through mixed-anion design strategy, we develop crystalline Li 3 Ta 3 O 4 Cl 10 (LTOC) and its derivatives with excellent ionic conductivities (up to 13.7 millisiemens per centimeter at 25°C) and electrochemical stability. The LTOC structure features mixed-anion spiral chains, consisting of corner-shared oxygen and terminal chlorine atoms, which induces continuous “tetrahedron-tetrahedron” Li-ion migration pathways with low energy barriers. Additionally, LTOC demonstrates holistic cathode compatibility, enabling solid-state batteries operation at 4.9 volts versus Li/Li + and low temperature, down to −50°C. In conclusion, these findings describe a promising class of superionic conductors for high-performance solid-state batteries.

Zhao, Feipeng [Western University, London, ON (Can↗
DOE OSTI2025

Impact of Testing Method on Safety Assessment of Aged Li-Ion Cells: Part II – Aged Cells Without Li Plating

Understanding the safety profile of aged Li-ion batteries is essential for developing effective battery management and hazard mitigation strategies. However, most safety assessments have focused on fresh batteries, with just a few calorimetry studies on aged batteries with metal oxide positive electrodes. This study provides a broad assessment of commercial 18650-type Li-ion batteries with NCA, NMC, and LFP positive electrodes, both uncycled and aged under conditions that promoted solid electrolyte interphase (SEI) growth as the dominant degradation mechanism. The cells underwent mechanical (nail penetration, crush), electrical (overcharge, overdischarge), and thermal (accelerating rate calorimetry) abuse tests. Safety was rated on general characteristics such as mass loss, maximum temperature, and EUCAR (European Council for Automotive R&D) hazard level, as well as characteristics specific to individual abuse tests. Generally, aged cells with SEI growth exhibited similar or improved safety compared to uncycled cells, contrasting with our previous findings on NCA cells with Li plating as the dominant aging mechanism (Part I of this series). Yet, some tests and characteristics indicated reduced aged cell safety, such as earlier triggering of mechanical failure. These results emphasize the need to examine aged battery safety across diverse empirical techniques, degradation modes, and chemistries.

Lithium-ion cells↗
DOE OSTI2026

Capacity Gain in Li-Ion Cells with Silicon-Containing Electrodes

Silicon-containing lithium-ion batteries can exhibit capacity gain early in life, which makes forecasting future cell behavior difficult. We have observed these anomalous trends even in conditions where known mechanisms, such as overhang equalization and excessive electrolyte oxidation, are unlikely to be significant. Here, we combine simulations and experiments to analyze four cases that can produce increased capacity in Si cells. Three of these pathways relate to “break-in” processes, where improved mass and charge transport can lead to increased access to active electrode domains and decreased cell impedance. The fourth case occurs at high levels of prelithiation, when the positive electrode (PE) is completely replenished with Li + at the end of cell discharge. We show that the commonality among these mechanisms is that the underlying transformations change the potentials experienced by electrodes at the end of half-cycles, increasing the Li + inventory available to the cell. A quantitative framework to describe these effects is presented, enabling these ideas to be extended to other battery systems.

25 ENERGY STORAGE↗
DOE OSTI2025

Advanced Brine Processing to Enable U.S. Lithium Independence (CRADA Report)

Current production of LiOH, which is needed to make Li-ion battery cathode active materials, utilizes a multistep process including solar evaporation, precipitation with Na 2 CO 3 and then conversion to LiOH using Ca(OH) 2 . This process requires a large amount of land area for solar evaporation, the right weather conditions, and chemicals for the conversion process that result in NaCl and CaCO 3 waste products. The production of Ca(OH) 2 is very energy intensive and evolves significant quantities of CO 2 . An alternative process flow utilizing direct lithium extraction techniques, followed by a chemical free conversion process can have benefits in reducing the needed land requirements and chemicals for traditional brine processing. There are many potential direct lithium extraction technologies that are currently being developed. The direct lithium extraction process from typical brine sources will produce a LiCl solution with some impurities including typically high concentrations of Na. This brine then needs to be converted to LiOH for use in battery cathode production. Ideally this conversion could occur without the use of additional chemicals. Electrochemistry can do this conversion either via electrolysis or bipolar membrane electrodialysis (BPED) to produce LiOH and HCl in solution. BPED utilized bipolar membranes to split water, which has a reduced potential as compared to splitting water at electrodes into hydrogen and oxygen gas. This reduced potential required results in a significant energy savings for BPED over electrolysis methods. This CRADA project aimed to develop such an integrated process using direct lithium extraction followed by BPED to produce a LiOH solution. That solution can then be crystallized into battery grade LiOH. In particular, Albemarle utilized a direct lithium extraction process to produce a concentrated LiCl solution that could be used for the BPED process. The BPED process was first tested using various LiCl solutions with impurity ions added at bench scale to understand the effects of impurities and determine processing parameters. Then testing was performed using the direct lithium extracted brine at the bench scale before scaling the process up. After the process was scaled up a long duration test was carried out to estimate the lifetime of the membranes, which is key to the economics of the BPED process.

25 ENERGY STORAGE↗
DOE OSTI2025

Development of a High-Rate Lithium-Air Battery Using a Gaseous CO 2 Reactant

Li-air batteries are considered a potential alternative to Li-ion batteries for transportation applications due to their high theoretical specific energy. Most works in this area focus on use of O 2 as the reactant. However, newer concepts for using gaseous reactants (such as CO 2 , which has a theoretical specific energy density of 1,876 Wh/kg) provide opportunities for further exploration. The main objective of this project was the development of a novel strategy that enables operation of Li-CO 2 batteries at high-capacity and high-rate, with a long-cycle-life. The team was able to: (1) Synthesize two novel transition metal chalcogenide (TMC) catalysts that work in synergy with ionic liquid-based electrolytes to enhance the efficiency of reactions during discharge and charge processes; (2) Fabricate high-porosity cathode electrodes with 3D printing to increase electrode surface area and gas permeability; (3) Develop a multiscale modeling framework that integrates Density Functional Theory (DFT), Ab-Initio Molecular Dynamics (AIMD), classical Molecular Dynamics (MD), and Finite Element Analysis (FEA) to investigate atomic and cell-level properties of Li-CO 2 batteries; (4) Assemble a stackable Li-CO 2 pouch-cell able to deliver a capacity of >200 mAh. These achievements were realized through an integrated approach based on materials synthesis, testing, characterization, analysis, and computation. This project produced a thorough understanding of key chemical, electronic, and kinetic parameters that govern the operation of Li- CO 2 batteries in realistic conditions. The methodologies employed, and the insight generated, will be valuable beyond advancing the field of Li-CO 2 batteries

25 ENERGY STORAGE↗
DOE OSTI2025

In-Situ FTIR Detection of Transition Metal (TM)-Ion Dissolution From Cathodes in Li-Ion Batteries

Transition metal (TM) ions, commonly Ni and Mn, play a crucial role in Li-ion battery cathodes as the reaction centers for rapid redox reactions. A major challenge with TM-based cathodes is capacity degradation, particularly at higher operating voltages. This degradation is closely linked to the dissolution of TMs from the cathode materials and their subsequent deposition on the anode. This process not only modifies the surface structure of the cathode but, more significantly, alters the SEI composition on the anode [1-2]. The dissolution of TMs cations into a liquid electrolyte from cathode materials, such as Mn-ion dissolution from Mn-rich cathode (LMR), is detrimental to the cycling performance of Li-ion batteries [3-4]. Much attention has been paid to this issue but there remains a lack of characterization techniques which can detect the TM-ion dissolution from the cathode during electrochemical measurements. In our study, we use in-situ ATR-FTIR as an effective technique to probe the TM-ion dissolution from the cathode. We have first demonstrated the detrimental effects of TM ions on the electrochemical performance of Li-ion batteries by adding a small amount of TM salt (50 mM Mn(PF6)) to the electrolyte of a Li-ion coin cell with LFP and graphite electrode. We observed a rapid capacity fade after the first delithiation cycle. To investigate TM ion dissolution, we established a baseline IR spectrum for various TM solvation states (such as Mn and Ni) by measuring concentration-dependent IR spectra. This baseline spectrum helps us detect TM ion dissolution during battery cycling. In this work, we discuss in detail the effect of TM ions on the electrochemical performance of Li-ion batteries and the detection of TM ions during battery cycling using in-situ FTIR spectroscopy. We will compare TM dissolution between coated and uncoated cathodes to examine the effect of cathode coatings to mitigate degradation due to TM dissolution and cross-over from cathode to anode. References: (1) Zhan, C.; Wu, T.; Lu, J.; Amine, K. Dissolution, migration, anddeposition of transition metal ions in Li-ion batteries exemplified byMn-based cathodes - a critical review. Energy Environ. Sci. 2018, 11,243-257. (2) Jung, R.; Linsenmann, F.; Thomas, R.; Wandt, J.; Solchenbach,S.; Maglia, F.; Stinner, C.; Tromp, M.; Gasteiger, H. A. Nickel,Manganese, and Cobalt Dissolution from Ni-Rich NMC and TheirEffects on NMC622-Graphite Cells. J. Electrochem. Soc. 2019, 166,A378-A389. (3) Zhao, L.; Chenard, E.; Capraz, O. O.; Sottos, N. R.; White, S.R. Direct Detection of Manganese Ions in Organic Electrolyte by UV-Vis Spectroscopy. J. Electrochem. Soc. 2018, 165, A345-A348 (4) Zhang, Y.; Hu, A.; Xia, D.; Hwang, S.; Sainio, S.; Nordlund, D.;Michel, F. M.; Moore, R. B.; Li, L.; Lin, F. Operando characterization and regulation of metal dissolution and redeposition dynamics nearbattery electrode surface. Nat. Nanotechnol. 2023, 18, 790.

25 ENERGY STORAGE↗