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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Crack‐Free Single‐Crystalline LiNiO 2 for High Energy Density All‐Solid‐State Batteries

Abstract Single‐crystalline layered oxide (LiNi 1‐ x ‐ y Mn x Co y O 2 ) cathodes have been found to exhibit exceptional electrochemical properties when coupled with various inorganic solid electrolytes (ISEs) in all‐solid‐state batteries (ASSBs). Their advantages stem from the robust morphological integrity with the absence of grain boundaries and the high electrochemical oxidative stability. Here, ASSBs featuring single‐crystalline LiNiO 2 (LNO) with the highest Ni content are reported, offering a high theoretical specific capacity of 275 mAh g ‐1 alongside a high average discharge voltage (3.7 V vs Li + /Li). Through a careful investigation, it is demonstrated that micron‐sized single‐crystalline LNO (µSC‐LNO) composite cathodes with a halide ISE exhibit a high initial discharge capacity of 205 mAh g ‐1 with an outstanding cycle performance over 200 cycles in room‐temperature ASSBs. The significance of engineering parameters is emphasized, such as particle size and specific density, in promoting a homogeneous and fast Li + transport within the composite cathodes. Furthermore, the formation of undesirable interphase between the halide ISE in the cathode and sulfide ISE separator is elucidated, which may be a critical factor impeding long‐term cyclability of ASSBs. This work provides insights into the design of composite cathodes for high‐energy‐density ASSBs.

Chemistry↗
DOE OSTI2025

Novel Zwitterionic Polyurethane-in-Salt Electrolytes with High Ion Conductivity, Elasticity, and Adhesion for High-Performance Solid-State Lithium Metal Batteries

This study presents a novel polymer-in-salt (PIS) zwitterionic polyurethane-based solid polymer electrolyte (zPU-SPE) that offers high ionic conductivity, strong interaction with electrodes, and excellent mechanical and electrochemical stabilities, making it promising for high-performance all solid-state lithium batteries (ASSLBs). The zPU-SPE exhibits remarkable lithium-ion (Li+) conductivity (3.7 × 10⁻⁴ S cm−1 at 25 °C), enabled by exceptionally high salt loading of up to 90 wt.% (12.6 molar ratio of Li salt to polymer unit) without phase separation. It addresses the limitations of conventional SPEs by combining high ionic conductivity with a Li+ transference number of 0.44, achieved through the incorporation of zwitterionic groups that enhance ion dissociation and transport. The high surface energy (338.4 J m−2) and elasticity ensure excellent adhesion to Li anodes, reducing interfacial resistance and ensuring uniform Li+ flux. When tested in Li||zPU||LiFePO₄ and Li||zPU||S/C cells, the zPU-SPE demonstrated remarkable cycling stability, retaining 76% capacity after 2000 cycles with the LiFePO4 cathode, and achieving 84% capacity retention after 300 cycles with the S/C cathode. Molecular simulations and a range of experimental characterizations confirm the superior structural organization of the zPU matrix, contributing to its outstanding electrochemical performance. The findings strongly suggest that zPU-SPE is a promising candidate for next-generation ASSLBs.

Wang, Kun↗
DOE OSTI2025

Mitigating Battery Cell Failure: Role of Ag‐Nanoparticle Fillers in Solid Electrolyte Dendrite Suppression

Abstract The development of solid‐state batteries (SSBs) with lithium Li metal anodes holds significant promise for enhancing the energy density and safety of next‐generation energy storage systems. However, their commercialization is hindered by challenges related to Li dendrite formation, which can lead to short circuits and battery failure. In this study, the role of Ag nanoparticles embedded within solid electrolytes (SE) is investigated in suppressing dendrite propagation. The results demonstrate that Ag nanoparticles effectively mitigate two key failure mechanisms: (1) dendrite growth within porous networks at low current densities and (2) stress intensification‐induced SE fracture at higher current densities (12 mA cm −2 ). Ex situ characterization using focused‐ion beam – scanning electron microscopy (FIB–SEM) and energy dispersive X‐ray spectroscopy (EDS,) reveals that Ag nanoparticles migrate alongside advancing Li dendrites, promoting homogeneous dendrite growth and reducing the likelihood of localized stress concentrations. Additionally, the incorporation of Ag nanoparticles is shown to facilitate a more uniform Li distribution toward the anode side, which can potentially enable the use of higher charging rates in SSBs. This study provides a new perspective on Li dendrite suppression and presents new opportunities for enhancing the performance and safety of SSBs.

Diallo, Mouhamad Said↗
DOE OSTI2025

Understanding Structural and Compositional Evolution during NMC Cathode Direct Recycling via Solid-State NMR

Recycling end-of-life lithium-ion batteries (LIBs) to recover high-value cathode materials such as LiNixMnyCozO2 (NMC) is driven by economical, geopolitical, and sustainability needs. There has been recent interest in direct recycling methods to improve efficiency and recovery of materials, including ionothermal, hydothermal, solid-state, or redox mediator methods. In conjunction with recycling process development, detailed structural characterization is necessary in order to understand the mechanisms and efficacy of cathode recycling steps. Solid-state nuclear magnetic resonance (NMR) spectroscopy is a unique tool that can probe Li coordination, bulk and surface environments, and transition metal ordering in recycled and upcycled NMC cathodes. Here, 6,7Li, 1H, and 19F NMR spectroscopy to probe structural and compositional changes as well as surface impurities that may form during each step in NMC direct recycling is utilized. During relithiation, Li reinsertion into the NMC lattice is observed. During upcycling, where the goal is to increase the Ni content in the NMC, incorporation of Ni-rich phases into the bulk Li environment is observed. Surface impurities formed during processing were also identified. These studies provide valuable information for optimizing recycling processes to reach targeted cathode composition and structure that can enable electrochemical performance comparable to or better than pristine materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Alternative Solid‐State Synthesis Route for Highly Fluorinated Disordered Rock‐Salt Cathode Materials for High‐Energy Lithium‐Ion Batteries

Abstract Fluorination has been identified as a key element for enabling the stable cycling of earth‐abundant manganese‐based disordered rock salt (DRX) cathodes. However, fluorination in the DRX bulk remains a challenge for scalable solid‐state synthesis. In this study, a tailored reaction pathway is proposed to synthesize a highly fluorinated DRX. It is demonstrated for the first time that the unconventional precursors, Li 6 MnO 4 , MnF 2 , and TiO 2 , can avoid the formation of Mn‐based intermediates (such as Li 2 (Mn,Ti)O 3, LiMnO 2 , and Mn 3 O 4 ), which, once formed, persist until the synthesis temperature reaches close to or above that required for fluorine volatility. Therefore, this method can form a highly fluorinated DRX with a composition of Li 1.23 Mn 0.40 Ti 0.37 O 2−y F y ( y = 0.29–0.34) at a low temperature (800 °C) relative to that required for conventional DRX solid‐state reactions (≥900 °C). Li 1.23 Mn 0.40 Ti 0.37 O 2−y F y ( y = 0.29–0.34) delivers a specific capacity above 300 mAh g −1 and a specific energy of 980 Wh kg −1 at 30 °C. Detailed characterization reveals that this DRX phase reversibly utilizes Mn 2+/3+ redox in the low‐voltage region and Mn 3+/4+ redox in the middle‐voltage range, whereas reversible oxygen redox is observed at high potentials.

Avvaru, Venkata Sai↗
DOE OSTI2025

Chemical Bond Covalency in Superionic Halide Solid‐State Electrolytes

Abstract Halide solid‐state electrolytes (SSEs) are promising superionic conductors with high oxidative stability and ionic conductivity, making them attractive for all‐solid‐state lithium‐ion batteries. However, most studies have focused on ion‐stacking structures, overlooking the role of bond characteristics in ionic transport. Here, we investigate bond dynamics and the superionic transition (SIT) in bromide electrolyte, Li 3 InBr 6 , using synchrotron X‐ray techniques and ab initio molecular dynamics (AIMD) simulations. We demonstrate that the SIT in halide SSEs is driven by a thermally induced transition in bonding character (ionic to covalent) rather than a change in crystal phase. AIMD simulations further reveal enhanced Li⁺ diffusion and collective anion motion at elevated temperatures. Expanding our study to Li 3 LnBr 6 (Ln = Gd, Tb, Ho, Tm, and Lu), we confirm the widespread occurrence of SIT in this material class, with Li 3 GdBr 6 exhibiting the highest ionic conductivity (5.2 mS cm −1 at 298 K). More importantly, the ionic‐covalent transition is highly tunable through electrolyte modifications, such as cation/anion substitution and synthesis methods. Our findings provide a new perspective on ionic transport, highlighting the critical role of chemical bond characteristics in halide SSEs.

Chemistry↗
DOE OSTI2026

A Quinoidal Two‐Dimensional Metal–Organic Framework for High‐Performance Micro‐Supercapacitors and Solid‐State Lithium Batteries

Two-dimensional (2D) metal-organic frameworks (MOFs) integrating redox-active linkers enable dense charge sites and open ion pathways for microscale energy storage. We report a quinoidal dicarboxylate ligand, AQM-H2L, derived from p-azaquinodimethane, forming crystalline frameworks with Cu2+ and Zn2+ nodes. The Cu-based MOF (AQM-AQM-H2L-Cu) exhibits layered sheets (>14 Å spacing) constructed from dinuclear Cu-carboxylate units and conjugated AQM linkers, which narrow the bandgap and introduce Cu2+/Cu+ pseudocapacitance. Exfoliated nanosheets (∼5 nm) retain crystallinity and excellent processability. Integrated into graphene films, they deliver areal and volumetric capacitances of 29.6 mF cm-2 and 18.1 F cm-3, achieving 2.6 mWh cm-3 energy density at 160 mW cm-3. As ionic fillers (1 wt%) in PEO solid polymer electrolytes, the nanosheets markedly enhance LiFePO4 cell performance, affording 169.8 mAh g-1 at 0.2 C and 93% retention after 400 cycles. This work establishes quinoidal linkers as a compact and robust design motif for ionically active 2D frameworks toward high-performance miniature and solid-state energy devices.

Chen, Ziman↗
DOE OSTI2024

Radiation‐Induced Defects in Uranyl Trinitrate Solids

Abstract Actinides are inherently radioactive; thus, ionizing radiation is emitted by these elements can have profound effects on its surrounding chemical environment through the formation of free radical species. While previous work has noted that the presence of free radicals in the system impacts the redox state of the actinides, there is little atomistic understanding of how these metal cations interact with free radicals. Herein, we explore the effects of radiation (UV and γ) on three U(VI) trinitrate complexes, M[UO 2 (NO 3 ) 3 ] (where M=K + , Rb + , Cs + ), and their respective nitrate salts in the solid state via electron paramagnetic resonance (EPR) and Raman spectroscopy paired with Density Functional Theory (DFT) methods. We find that the alkali salts form nitrate radicals under UV and γ irradiation, but also note the presence of additional degradation products. M[UO 2 (NO 3 ) 3 ] solids also form nitrate radicals and additional DFT calculations indicate the species corresponds to a change from the bidentate bound nitrate anion into a monodentate NO 3 • radical. Computational studies also highlight the need to include the second sphere coordination environment around the [UO 2 (NO 3 ) 3 ] 0,1 species to gain agreement between the experimental and predicted EPR signatures.

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

Harnessing Machine Learning to Predict MoS 2 Solid Lubricant Performance

Physical vapor deposited (PVD) molybdenum disulfide (MoS 2 ) solid lubricant coatings are an exemplar material system for machine learning methods due to small changes in process variables often causing large variations in microstructure and mechanical/tribological properties. Here, in this work, a gradient boosted regression tree machine learning method is applied to an existing experimental data set containing process, microstructure, and property information to create deeper insights into the process-structure–property relationships for molybdenum disulfide (MoS 2 ) solid lubricant coatings. The optimized and cross-validated models show good predictive capabilities for density, reduced modulus, hardness, wear rate, and initial coefficients of friction. The contribution of individual deposition variables (i.e., argon pressure, deposition power, target conditioning) on coating properties is highlighted through feature importance. The process-property relationships established herein show linear and non-linear relationships and highlight the influence of uncontrolled deposition variables (i.e., target conditioning) on the tribological performance.

MoS2↗
DOE OSTI2024

Effective direct steam regeneration of bis-iminoguanidine solid sorbent used for carbon dioxide capture

A cost-effective, energy-efficient sorbent regeneration process for phase-changing guanidines used for CO 2 capture was developed based on direct-steam stripping. This approach enhances the regeneration rate, simplifies the overall CO 2 capture process, and reduces the energy cost compared to conventional conductive thermal regeneration. A direct-steam sorbent regeneration reactor was developed, demonstrating that aqueous bis(iminoguanidines) (BIG) sorbents, e.g., methylglyoxal-bis(iminoguanidine) (MGBIG) and glyoxal-bis(iminoguanidine) (GBIG), could be efficiently regenerated with up to ~ 99 % CO 2 recovery through direct-steam stripping. Using low-temperature steam at 100 °C, a 4.5 times faster regeneration rate for GBIG carbonate sorbent (e.g., 30 min for 10 g) was demonstrated compared to conductive-heating (e.g., 135 min for 10 g) at 130 °C. Additionally, fully regenerated MGBIG converts into an aqueous MGBIG solution when the steam condenses onto the sorbent surface. Condensed steam with the guanidine can be easily recycled as an aqueous solution into the gas–liquid contactor to achieve a continuous-flow CO 2 -capture process. Molecular dynamics simulation was employed to provide a better understanding of the process. Higher heat transfer rates from steam to guanidine carbonate, compared to air heating, were attributed to the vibration resonance of water molecules within MGBIG with that of vapor molecules and the effective transfer of kinetic energy from vapor to solid. Technoeconomic analysis demonstrated that direct-steam stripping significantly decreases the CO 2 capture cost by 50 % compared to traditional conductive heating methods. Further, enhanced mass transfer facilitated by low-temperature steam and subsequent condensation effectively heats up the H 2 O-containing BIG-carbonate crystals, facilitating the desorption of CO 2 from the solid crystals, thereby leading to fast, effective, and energy-efficient sorbent regeneration.

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

Sulfur-functionalized solid-phase materials for the selective separation of arsenic and selenium

Radioactive arsenic (As) isotopes are of growing interest for applications in nuclear medicine, national security, and environmental research. Recent efforts at the Facility for Rare Isotope Beams (FRIB) have focused on aqueous harvesting of selenium-72,73 ( 72,73 Se) and their daughter isotopes, arsenic-72,73 ( 72,73 As), which are particularly valuable for medical applications and nuclear data studies, respectively. Both conventional isotope production and harvesting methods require chemical separations to purify radioactive As from parent and co-produced Se radioisotopes. While several solid-phase separation methods for As and Se exist, many depend on complex oxidation state control or highly acidic conditions. This study presents results for sulfur-based solid-phase materials selected to enable uptake at lower acidity and eliminate the need for intricate redox chemistry. Specifically, the performance of three covalently bound sulfur-based ligands were evaluated: (1) thiophenol-polystyrene, (2) propanethiol-silica, and (3) thiourea-silica. Uptake characteristics—including distribution coefficients (Dw), kinetics, and column separation behavior—were assessed using 75 Se and 73 As in hydrochloric (HCl) acid and nitric (HNO 3 ) solutions. The resins demonstrated high-yield (>95%) and high-purity As recovery across a range of HCl concentrations. Comparable results in HNO 3 were achieved when combined with anion exchange chromatography. Furthermore, the potential application of these materials for medical isotope generators was also investigated through ligand stability and repeated elution studies. Overall, sulfur leaching from the resins was negligible at the concentrations relevant for these separations but increased with higher acid concentrations.

Arsenic↗
DOE OSTI2026

Solid-state transformations during laser directed energy deposition of Ti-6Al-4V powder hydride-dehydrided from scrap metals

During laser directed energy deposition (DED-LB), thermal cycling and powder chemical composition produce distinct thermal histories, which vary mechanical properties. Using real-time X-ray diffraction, this study investigates solid-state transformations during DED-LB to understand process-structure-property relationships for angular Ti-6Al-4V powder hydride–dehydrided from scrap metals. Results showed that regions near the molten pool experienced high cooling rates, leading to martensitic transformation from the β phase and increased hardness. Regions farther from the molten pool underwent tempering without solid-state transformation and decreased hardness. These findings support alternative feedstocks for metal additive manufacturing for a circular economy and resilient supply chains.

Additive manufacturing (AM)↗
DOE OSTI2025

Component Identification of Solid Biomass Fuels Using Reflected Light Microscopy: Interlaboratory Study 2

As nations transition toward sustainable energy systems, biomass has become a vital component of global energy portfolios. Derived from organic materials such as wood, agricultural residues, forestry byproducts, and organic waste, biomass is a renewable energy source with significant environmental and economic benefits. Responsible biomass energy production can improve waste management, reduce emissions of greenhouse gases, and mitigate environmental pollution. However, as the diversity of biomass-derived fuels increases, robust quality assessment methods are essential to ensure their efficiency, safety, and minimal environmental impact. Reflected light microscopy (RLM) is one such technique with the potential to complement conventional physico-chemical analyses by enabling a rapid identification of material constituents and impurities. To refine this methodology and evaluate the reproducibility of solid biomass component identification using RLM, an interlaboratory study (ILS) was conducted. The study involved the recognition of 58 components across 45 photomicrographs, with the participation of 65 scientists and students from 25 countries. The participants faced high difficulty identifying some of the marked components, and as a result, the percentage of correct answers ranged from 19.0 % to 98.3 %, with an average correct identification rate of 62.7 %. The most challenging aspects of the identification process included distinguishing between woody and non-woody (agro) biomass, accurately identifying petroleum-derived materials, and differentiating agro biomass from inorganic matter. The results suggest that while RLM is an important tool for characterizing solid biomass, further development of methodology guidelines and training are necessary to enhance its effectiveness. Future research should prioritize preparing detailed, image-rich, microscopic morphological descriptions of biomass fuel components, which could improve the accuracy and reliability of using RLM in biomass fuel characterization.

09 BIOMASS FUELS↗
DOE OSTI2024

Unified cohesive zone model (UCZM) for fracturing and fragmenting solids

Here, a Unified Cohesive Zone Model (UCZM), which inherits most of the advantages while overcoming the shortcomings of existing Cohesive Zone Models (CZMs), is proposed. Similar to the traditional extrinsic CZM approach, UCZM dynamically inserts the cohesive elements into the system based on local material states (e.g., stress, strain). However, the transition from continua to discontinua is smoothly achieved, thereby eliminating the “time-discontinuous” issue seen in the extrinsic CZM. Moreover, within the novel UCZM framework, the point of transition from continua to discontinua is controllable through the introduction of crack initialization criteria. As a result, the UCZM allows any material models (e.g., elastic, plastic, damage models) for continuum solids and for discrete fracture behavior to work together. In essence, both an enhanced extrinsic cohesive zone model and an intrinsic cohesive zone model can be represented by the proposed unified model. The proposed UCZM has been verified through different numerical examples. The work demonstrates that the UCZM is a highly effective approach for modeling fracture and fragmentation processes in solids.

42 ENGINEERING↗
DOE OSTI2025

Microwave-driven synthesis and modification of nanocarbons and hybrids in liquid and solid phases

Over the past 20 years, nanocarbons have become more significant as nanostructured fillers in composites and, more recently, as functional elements in a brand-new class of hybrid materials. Microwave-assisted synthesis and processing is a burgeoning subject matter in materials research with significant strides in the realm of nanocarbon during the last decade. Here, the review examines recent approaches to producing various nanocarbons using microwaves as energy sources, the characterization of such materials for various applications, and their results. The underlying factors supporting the increased performance of such materials or their composites are analyzed and reaction mechanisms are presented wherever necessary. In particular, the recently developed and verified approaches to produce porous carbon materials, CNTs and fibers, carbon nanospheres, carbon dots, CQDs, reduced graphene oxide, nanocarbon hybrid materials, and the purification and modification of CNTs are discussed. The reduction of graphene oxide and the preparation of graphene derivative hybrids using solid-state and liquid-state routes such as polyopl, mixed solvents, ionic liquids, and microwave-assisted hydrothermal/solvothermal methods are analyzed in detail. In addition, the principles of microwave heating in liquid and solid states, the use of metals particles as arcing agents or catalysts, and carbonaceous materials as internal or external susceptors during synthesis and modifications are presented in detail.

25 ENERGY STORAGE↗
DOE OSTI2026

Validation of SPH code Spheral to model interacting solid bodies in a supersonic flow

Contemporary discussions of planetary defense involve analyzing the risks posed by smaller sized, 20 to 200 m diameter, asteroids which are capable of breaking up in the atmosphere and generating a blast wave. Consequence assessments for this size class of asteroids are performed through fast-running analytic or semi-analytic models which are informed by high-fidelity hydrocode simulations of asteroid entry and breakup. However, insufficient historical data necessitates validating the independent physical processes which dominate airburst events. Here, the Fluid Solid Interface Smoothed Particle Hydrodynamics solver was previously used by Pearl et al. in 2023 to model the Chelyabinsk airburst and is used here to perform a series of validation simulations. The first effort involves modeling a cylinder in a hypersonic flow and comparing the bow shock geometry to that predicted by analytic theory. The second effort involves modeling the separation of two spherical bodies in supersonic flow and validating against experimental footage. Combined, these exercises demonstrate the ability of the code to model the flight-path of interacting solid bodies in a hypersonic flow.

Airburst↗
DOE OSTI2025

Simplified calculation of the area specific impedance for solid-state battery design

Simplified algebraic area specific impedance (ASI) correlations have been developed for solid-state composite battery electrodes made of a single ion conducting electrolyte, conductive additive, and intercalation active material. Two ASI expressions were developed, one for short times ( i.e. , pulsed power operation) and another for the pseudo steady state operation (i.e., sustained discharge for energy estimation). A full electrochemical model based on porous electrode theory was developed to examine the accuracy of the simplified ASI expressions. The simplified expressions agree favorably with full model results over a wide range of parameters (i.e. , electrode thicknesses, electrolyte conductivities, solid-state diffusion coefficients, specific surface areas, etc.) and conditions (i.e. , C-rates, states of charge, and pulse times). Under most conditions, the error between the full model and the correlations is well below 7 %. Higher errors were observed for the pseudo steady state expression at high/ low states of charge where the assumption of uniform reaction distributions loses validity. Here, the short time ASI has higher error at low states of charge due to the nonlinearity of the open circuit voltage equation, which is assumed linear in the formulation of the simplified algebraic expression.

25 ENERGY STORAGE↗
DOE OSTI2025

Infiltrated electrodes for metal supported solid oxide electrolysis cells

Metal-supported solid oxide cells (MSOCs) are an alternative to conventional solid oxide cells (SOCs) based on ceramic cermets, offering lower material costs and higher operational flexibility. In this study symmetric MSOCs with infiltrated electrodes are explored for steam electrolysis operation to understand the underlying operation and degradation principles and suggest a direction for future MSOCs development. Two different fuel electrode backbones are used: an electronically-conductive lanthanum strontium co-doped iron nickel titanate (LSFNT) infiltrated with cerium-gadolinium oxide (CGO), or an ionic conductive zirconia based backbone (10ScYSZ) infiltrated with Ni:CGO. At the oxygen side, the backbone is 10ScYSZ, which is infiltrated with lanthanum-strontium co-doped cobalt oxide (LSC), or praseodymium oxide as cobalt-free alternative for comparison. This study suggests that the backbone electronic conductivity is key for good electrochemical performance as well as for boosting cell durability. Highly electronically conductive nanoparticles, especially nickel, were observed to irreversibly agglomerate driven by thermal conditions, whereas CGO proved to be a very stable electrocatalyst. At the fuel side, CGO (LSFNT) electrode showed lower ASR and degradation rate than Ni:CGO(ScYSZ) configuration with measured values of 0.50 Ω cm2 and 11 %/1000 h (at 0.60 A/cm2), and 0.70 Ω cm2 and 26 %/1000 h (at 0.50 A/cm2) at 1.30 V, respectively (700 °C, 50 % steam in hydrogen at the fuel side and air at the oxygen electrode side, LSC(ScYSZ) oxygen electrode).

25 ENERGY STORAGE↗