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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Understanding the limits of Li-NMC811 half-cells

As we push the boundaries of state-of-the-art lithium-ion intercalation materials, such as nickel-rich chemistries, the ability to isolate and understand specific degradation and performance limitations is becoming increasingly important. Half-cells, wherein lithium metal is employed as a dual counter and reference electrode, are commonly used in industry and academia for this purpose. However, the high reactivity of lithium metal drives premature electrolyte degradation and limits cell lifetime, bringing into question the reliability and validity of this cell configuration. Here we explore the limitations of half-cell studies of LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) electrodes with commercially relevant loading. We identify the failure mechanism of this cell configuration through a combination of electrochemical, chemical, and spectroscopic techniques and show that the Li has a direct detrimental impact on the NMC811 chemistry. Our measurements show that vinylene carbonate is critical for these half-cell studies and underpins the cycle limits. Furthermore, we demonstrate the use of Li 4 Ti 5 O 12 (LTO) as an alternative counter electrode for understanding the performance of NMC positive electrode materials, due to its high coulombic efficiency and low reactivity with the organic carbonates routinely employed in lithium-ion battery cell chemistries. These data confirm that NMC811 electrodes can tolerate high voltages (stressed) conditions and that cell failure is mainly a result of crossover effects.

25 ENERGY STORAGE↗
DOE OSTI2024

Weakly solvating ester electrolyte for high voltage sodium-ion batteries

Ethyl acetate (EA) was identified as a promising electrolyte solvent for sodium-ion batteries (SIBs), exhibiting low viscosity, cost-effectiveness, and low toxicity. Despite a significant portion of aggregation being linked to the weak solvation of Na + /EA as revealed by molecular dynamics (MD) simulations, pulsed-field gradient nuclear magnetic resonance (pfg-NMR) analysis identified a noteworthy Na+ diffusion coefficient of 3.95×10 -10 m 2 s -1 at 25°C in the presence of 1 m NaPF 6 salt. Employing fluoroethylene carbonate (FEC) as a film-forming additive to create electrode-electrolyte interphase, this electrolyte surprisingly made ~210 mAh Na 0.97 Ca 0.03 [Mn 0.39 Fe 0.31 Ni 0.22 Zn 0.08 ]O 2 (NCMFNZO)/hard carbon (HC) pouch cells achieve a lengthy cycling lifetime of 250 cycles with ~80 % capacity retention, cycled up to 4.0 V at 40°C. X-ray photoelectron spectroscopy (XPS) revealed increasing interphasial organic species over cycling, augmenting charge transfer resistance on both cathode and anode, particularly during fast charging or low temperatures (<10°C), promoting Na plating. Finally, gas chromatography-mass spectrometry combined with density functional theory identified CO 2 as the major gas generated from charged cathode/electrolyte interactions, exhibiting temperature/voltage dependence.

25 ENERGY STORAGE↗
DOE OSTI2025

Unveiling the thermite-driven lithium fire ignition in solid-state batteries

Here, this study challenges the assumption of the non-flammability of lithium metal all-solid-state batteries (LiSSBs) and other lithium metal batteries without flammable electrolytes. Through thermodynamic calculations and ex situ experiments, we reveal for the first time the risk of thermite reactions between lithium metal and LiFePO 4 in both charged and discharged states. Reactivity is worsened by excess lithium metal in the cell, reaching final maximum adiabatic temperatures of 2,500°C in the charged state, which is hot enough to boil lithium. The thermite reaction triggers spontaneously at 500°C, with poor surface contact, while increasing surface contact through mixing initiates the reaction at room temperature in an inert environment. Despite its fast kinetics, this reaction is transport limited due to lithium passivation, leading to long burn times and reignition risks. Given the risk of lithium metal contacting the cathode during failure, understanding these reactions is crucial for ensuring the safe deployment of LiSSBs.

LiFePO4↗
DOE OSTI2023

Lithium-Ion UPS Battery Research and Commentary

Lithium-ion batteries are increasingly prevalent in a variety of devices both small and large. The high level of stored energy in UPS battery racks is closely scrutinized because sudden, uncontrolled release of chemical and electrical energy could be an ignition source. With this in mind, lithium-ion battery safety is the subject of several testing standards, including UL 1642, UL 1973, and UL 9540A.The motivation for this research and commentary is the potential installation of lithium-ion batteries in a Vertiv UPS assembly for one of the buildings on the ORNL campus. The battery modules Vertiv uses are compliant with abuse survival testing, demonstrating that cells and modules are rugged. The modules are further compliant with fire propagation requirements – in the event a failure does produce a fire, it doesn’t spread. Beyond these, the rack level assemblies Vertiv sources comply with UL requirements to contain a fire within the rack.This three-tiered approach to battery safety suggests Vertiv’s lithium-ion UPS battery racks can reasonably be considered for use in a facility with appropriate fire protection provisions and an informed emergency response team.

25 ENERGY STORAGE↗
DOE OSTI2025

Stress engineering for crack and dendrite prevention in solid electrolytes via ion implantation

Solid-state batteries represent a promising technology that offers safer and more densely packed energy storage. A primary cause of failure in solid-state cells is the penetration of metal dendrites through the solid electrolyte. Here, we report that fluorine-ion implantation can enhance the mechanical resistance of solid electrolyte Li 6.5 La 3 Zr 1.5 Ta 0.5 O 12 to dendrite propagation by inducing residual compressive stress in the subsurface of the electrolyte. Ion implantation modifies subsurface residual stress and also alters the electrolyte’s surface, resulting in multifunctional enhancement. The combined chemical and mechanical effects of ion implantation enable reversible lithium metal stripping and plating at elevated current densities while enhancing air stability and mitigating the formation of a harmful carbonate layer at the surface. This study provides new insights into a scalable dendrite-suppression strategy for designing solid-state batteries suitable for cycling at room temperature and low stack pressures.

25 ENERGY STORAGE↗
DOE OSTI2021

Redefining Resource Adequacy for Modern Power Systems: A Report of the Redefining Resource Adequacy Task Force

Today's rapidly increasing levels of wind, solar, storage, and load flexibility require the industry to rethink reliability planning and resource adequacy methods for modern power systems. Periods with a risk of shortfall often no longer coincide with peak demand - reliability risks are less about peak load and more about the daily setting of the sun, extended cloud cover, wind speeds, cold snaps, and heat waves. In addition, demand is increasingly flexible. Key resources are time-sensitive, as batteries need time to recharge and electricity customers can only be asked to provide demand response for just so long. And reliability failures are often correlated - with one another and with the weather. Two driving factors require the industry to reconsider its analytical approach for resource adequacy: (1) Chronological grid operations: The increasing importance of variable renewable resources (such as wind and solar) and of energy-limited resources (storage and demand response) make it essential to understand the full year of chronological operation of the grid. Specific attention must be paid to hourly, seasonal, and inter-annual resource variability. The sequence of the variability is key, as energy-limited resources such as batteries or demand response require either a preceding period or subsequent period of high production to be useful for grid reliability. (2) Correlated events: Historically, resource adequacy analysis focused on shortfalls caused by random, discrete mechanical failures of large generating units. In contrast, shortfalls today are often caused by multiple, correlated events caused by common weather patterns. Resource adequacy analysis must increasingly shift its focus to these correlated events. The redesign of resource adequacy methods will benefit from a set of guiding principles to better allow for sharing of insights and best practices, interregional resource coordination, and a smoother regulatory process for resource procurement. The objective of this report is to move this redesign forward. It provides an overview of key drivers changing the way resource adequacy needs to be evaluated, identifies shortcomings of conventional approaches, and outlines first principles for practitioners to consider as they adapt their approaches. The central message is: what got us here won't get us there.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

An Investigation of Chemo-Mechanical Phenomena and Li Metal Penetration in All-Solid-State Lithium Metal Batteries Using In Situ Optical Curvature Measurements

Solid-electrolytes (SEs) can provide a pathway to increase energy-density in lithium metal batteries. However, lithium metal penetration through garnet based LLZO solid electrolytes has been identified as a critical failure process. This phenomenon is related to chemo-mechanical processes which are difficult to probe. In particular, characterizing the dynamic mechanical deformations that occur in electrode-SE structures is very challenging. Here study reports in situ curvature measurements that are thus designed to probe chemo-mechanical phenomena that occur during lithium plating. The novel experimental cell configuration created for this work shows that pressure builds up in the Li metal during plating, up until the point where short circuits occur. The resulting data are analyzed with a detailed finite element model (FEM) to quantitatively evaluate stress evolution. The results show that Li metal plating within a surface flaw can produce stress build-up prior to short-circuiting. The combined results from both the experiments and the FEM suggest that it is critical to minimize surface defects and flaws during the manufacturing processes.

25 ENERGY STORAGE↗
DOE OSTI2024

Solid Electrolyte Bimodal Grain Structures for Improved Cycling Performance

Here, the application of solid-state electrolytes in Li batteries is hampered by the occurrence of Li-dendrite-caused short circuits. To avoid cell failure, the electrolytes can only be stressed with rather low current densities, severely restricting their performance. As grain size and pore distributions significantly affect dendrite growth in ceramic electrolytes such as Li 7 La 3 Zr 2 O 12 and its variants; here, a “detour and buffer” strategy to bring the superiority of both coarse and fine grains into play, is proposed. To validate the mechanism, a coarse/fine bimodal grain microstructure is obtained by seeding unpulverized large particles in the green body. The rearrangement of coarse grains and fine pores is fine-tuned by changing the ratio of pulverized and unpulverized powders. The optimized bimodal microstructure, obtained when the two powders are equally mixed, allows, without extra interface decoration, cycling for over 2000 h as the current density is increased from 1.0 mA·cm -2 , and gradually, up to 2.0 mA·cm -2 . The “detour and buffer” effects are confirmed from postmortem analysis. The complex grain boundaries formed by fine grains discourage the direct infiltration of Li. Simultaneously, the coarse grains further increase the tortuosity of the Li path. This study sheds light on the microstructure optimization for the polycrystalline solid-state electrolytes.

25 ENERGY STORAGE↗
DOE OSTI2025

Enhancing building resilience in cold climates: Integrating heat pump technologies with renewable energy

As electrification advances and Cold Climate Heat Pump technology progresses, ensuring grid stability becomes increasingly critical for effective heating in cold climates. However, natural disasters, especially during winter, pose significant threats to grid stability, impacting the reliability of air-source heat pumps. Despite these challenges, the integration of renewable energy sources and storage solutions in heating systems has not been extensively studied within the context of resilience. Here, this paper delves into the literature on renewable-powered heat pumps to assess their potential in enhancing building resilience in U.S. cold climate zones, which are particularly susceptible to extreme weather and grid disruptions. By leveraging renewable sources—solar, geothermal, and water—in conjunction with heat pump technology and supported by thermal or battery storage, this approach aims to provide a dependable solution for maintaining indoor heating during grid failures. Our analysis begins with a review of various renewable energy sources suitable for heat pumps, followed by an exploration of their application in cold climate regions across the U.S., and discussions on potential integration strategies with heat pump systems. This study highlights the advantages and suitability of solar irradiance and geothermal resources, emphasizing the importance of tailored, site-specific assessments to maximize energy efficiency and resilience. Additionally, it outlines the economic and environmental considerations necessary for implementing such systems and identifies potential challenges and areas for future research to facilitate the broader integration of renewable energy in heating solutions for enhanced resilience.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Integrated machine learning-molecular dynamics framework for electrolyte property prediction

Electrochemical stability windows determine the operating range of battery electrolytes, yet accurate prediction remains challenging because stability emerges from statistical ensembles of local solvation environments rather than single ground-state molecular structures. Traditional density functional theory calculations on energy-minimized clusters cannot capture the thermal variations in local coordination environments and geometries that govern decomposition, while SMILES-based machine learning methods lack explicit representation of three-dimensional solvation structure and ion pairing. Here, we introduce a structure-aware machine learning framework that predicts frontier orbital energies (HOMO and LUMO) directly from molecular dynamics-sampled solvation configurations, achieving sub-0.6 eV accuracy at computational costs 3–4 orders of magnitude lower than first-principles methods. Across twelve representative battery electrolytes, we demonstrate that solvent-separated and contact ion pairs exhibit strong size- and local chemistry dependent electronic stability, with variations in coordination shifts of HOMO or LUMO level by 2–3 eV, and that extended solvation structure and partially desolvated environment further modulate stability by up to 3 eV. By encoding the statistical nature of electrochemical failure through ensemble sampling of explicit solvation geometries, our approach enables high-throughput screening and rational design of next-generation battery electrolytes with mechanistic understanding of structure–property relationships.

Energy - Storage↗
DOE OSTI2020

Enhanced Interfacial Stability of Si Anodes for Li-Ion Batteries via Surface SiO2 Coating

Silicon is a promising alloying anode for lithium-ion batteries owing to its high capacity and low cost. However, its use has been hampered by mechanical failure arising from the large volume change upon cycling and by an insufficiently stable solid-electrolyte interphase (SEI). SEI formation depends on the Si surface, which is often an oxide (SiO x ). In this study we compare three different Si surfaces using Si wafers: 1.3 nm native SiO x , 1.4 nm thermally grown SiO2, and a SiOx-free surface. The oxide-free surface showed the worst electrochemical performance, never exceeding 94% Coulombic efficiency (CE). Furthermore, it also exhibited the thickest SEI and the highest overpotential for lithiation, which correlated with uninhibited electrolyte reduction and the incorporation of P-F species into the SEI. The oxide-coated surfaces performed significantly better, demonstrating a CE above 99% beyond the second cycle, low overpotential for lithiation, and a thinner and more stable SEI. The oxides lower the onset potential for electrolyte reduction, and yield an SEI with fewer P-F species. However, it was found that the CE with the native oxide surface decays from the fifth cycle onwards and correlates with a resurgence of electrolyte reduction. A 1-2 nm thermal SiO 2 coating is optimum for achieving a stable SEI that minimizes side reactions and sustains efficient cycling.

25 ENERGY STORAGE↗
DOE OSTI2024

Is a Generator the Only Solution When the Grid Fails? Optimizing Systems for Resiliency and Carbon Reduction: Preprint

Traditionally, buildings are dependent on utility infrastructure, and when a grid failure happens, end users rely on the closest source of energy storage to sustain operation until power is restored. For buildings, that typically means using an electric generator. This electric generator either uses on-site energy storage such as fossil fuels in a tank or a gas connection which is, in turn, tied to gas wells—also a form of energy storage. Generators are popular for their ease of implementation and low capital costs; however, they have limited value outside of disruptions, and they are a source of scope 1 emissions, or direct greenhouse gas emissions from sources controlled by the building owner. In contrast, some power generation and storage systems, such as photovoltaic (PV) panels and battery energy storage systems (BESS), can serve the same purpose during grid disruptions while presenting advantages outside of power failure. This paper explores methods for storing and converting energy on-site to increase building resiliency, focusing on solutions that minimize scope 1 emissions. We analyze the cost and carbon impacts of energy efficiency measures, PV arrays, and BESS, with and without generators, in a simulation test case. We find significant benefits can be achieved both during and outside of power failure events when designing systems that integrate the on-demand capability of generators, the low carbon energy supplied by PV, and the storage capabilities of BESS. Specifically, adding even minimal BESS and PV can result in downsizing the generator, increasing generator efficiency and requiring less fuel.

ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION↗
DOE OSTI2025

Operando FTIR investigation of salt dynamics in Li-ion batteries during fast charging

Li-ion batteries, when charged at fast-charging rates ($>$2C), suffer from reduced lifetimes and can undergo catastrophic failure. During high-rate charging, Li-ions are unable to rapidly transport through high-loading electrodes ($>$4 mAh cm −2 ). This results in unequal charge distributions, potentials, and utilization of the active material, which can lead to Li plating. Li-ion concentration polarization, in which Li-ions deplete in the anode and accumulate in the cathode during charging, precedes Li plating. An operando FTIR-ATR graphite/NMC cell developed in this research captured Li-ion concentration polarization in real-time. During fast charging, decreases in Li-ion concentration ($>$95%) were measured at the back of the anode. This is the first verification of complete Li-ion depletion within the anode at high C-rates. The measurements also showed graphite stage transition. A P2D model was developed for comparison to the operando measurements. The measurements agreed with the model in some cases, but disparities existed at high C-rates and loadings. In the experiment, the Li-ion concentration often failed to recover to 1.2 M until several hours after charging, whereas the model Li-ion concentration rapidly recovered. The contrast between the model and experiment results indicates that further investigation is required to improve understanding of Li-ion concentration dynamics during fast charging.

25 - ENERGY STORAGE↗
DOE OSTI2020

Polysulfide entrapment and retardation in gel electrolyte Li–S batteries: experiments and modeling

Gelling the electrolyte in lithium–sulfur (Li–S) batteries provides advantages in terms of safety and mitigating polysulfide shuttling leading to reduced side reactions and dendrite growth on the anode side. In the current study, organic and ceramic crosslinkers have been used to improve the entrapment of polysulfides and prevent them from shuttling to the anode side. However, the performance of gel electrolytes is still far from being on par with liquid electrolytes in terms of raw capacity. The discharge curves exhibit an extended first plateau for gel electrolyte batteries compared to liquid electrolytes, showing that polysulfides are better trapped in the gel system. Yet, in the conversion of soluble polysulfides into insoluble polysulfides, the second plateau was delayed. Qualitative and quantitative analysis of the polysulfide diffusion in the liquid electrolyte and gel electrolyte systems were also conducted to predict the relative diffusivity ratio between the liquid electrolyte and gel electrolyte for simulation. To probe what happens at the end of the discharge, where the mass transport in the gel electrolyte appears to be slow, a modified discharge procedure was used where the cell is first paused after discharge and then discharged a second time before recharging normally. Coin cell tests for two gel electrolytes in addition to liquid electrolyte show up to 7% capacity recovery after the pause, which indicates that the diffusion of species during the pause is responsible for the failure recovery. Additionally, the recovery is higher for gel electrolytes compared to liquid, for higher C-rates, and for longer pause times. To better understand this behavior, a Li–S numerical model with mass transport limited reactions was used to examine the polysulfide diffusion coefficients expected in different electrolyte systems. The model is able to reproduce the trends seen in experiments and yields a higher recovery for smaller Li 2 S 4 diffusion coefficients, suggesting that insufficient Li 2 S 4 mass transport is responsible for failure at the end of discharge. By identifying the effect that gel electrolytes have on the state of the battery during discharge using both experimental and simulation methods, this work is a step towards leveraging the advantages of gel electrolytes and mitigating their weaknesses.

25 ENERGY STORAGE↗
DOE OSTI2024

Microscale mechanical property variations of Al-substituted LLZO: insights from compression testing and molecular dynamics simulations

Ceramic solid electrolytes based on LLZO (Li 7 La 3 Zr 2 O 12 ) are promising candidates for all-solid-state batteries due to their high ionic conductivity and good apparent stability vs. lithium metal, however they are prone to mechanical failure. Lithium metal intrusions, alongside cell stack pressure, transition polycrystalline solid electrolyte grains into a compressed state that promotes crack propagation and fracture. Here this work examines the mechanical response of Al-substituted LLZO to compressive forces by measuring ultimate strength under pillar compression with a flat punch tip. Failure modes characterized by in situ scanning electron microscopy show diverse splitting patterns arising from internal porosity, grain boundaries, and slip planes. Large correlated variations in compressive strength (0.93–2.63 GPa) and Young's modulus (72.1–150.97 GPa) are observed across microscale regions of the solid electrolyte. Molecular dynamics simulations of LLZO with different porosities describe the variation of compressive strength and Young's modulus, and enable a microscale porosity model to be fit accounting for Young's modulus reduction across the solid electrolyte. Overall, the results indicate the importance of microscale mechanical testing of ceramic solid electrolytes to identify preferential sites for mechanical degradation and Li intrusion, and ensure the robust design of all-solid-state lithium metal batteries.

25 ENERGY STORAGE↗
DOE OSTI2022

Understanding intercalation chemistry for sustainable aqueous zinc–manganese dioxide batteries

Rechargeable aqueous Zn-MnO 2 technology combines one of the oldest battery chemistries with favourable sustainability characteristics, including safety, cost and environmental compatibility. However, the ambiguous charge storage mechanism presents a challenge to fulfil the great potential of this energy technology. In this work, we leverage on advanced electron microscopy, electrochemical analysis and theoretical calculations to look into the intercalation chemistry within the cathode material, or α-MnO 2 more specifically. We show that Zn 2+ insertion into the cathode is unlikely in the aqueous system; rather, the charge storage process is dominated by proton intercalation to form α-H x MnO 2 . We further reveal anisotropic lattice change as a result of entering protons proceeding from the surface into the bulk of α-MnO 2 , which accounts for the structural failure and capacity decay of the electrode upon cycling. Our work not only advances the fundamental understanding of rechargeable zinc batteries but also suggests the possibility to optimize proton intercalation kinetics for better-performing cell designs. A rechargeable aqueous Zn-MnO 2 battery features a combination of favourable sustainability characteristics from safety to cost. The authors deploy advanced characterizations and theoretical calculations to provide fresh insight into the charge storage mechanism, which not only closes an ongoing debate but suggests ways forward.

25 ENERGY STORAGE↗
DOE OSTI2020

Synchrotron Imaging of Pore Formation in Li Metal Solid-State Batteries Aided by Machine Learning

High-rate capable, reversible lithium metal anodes are necessary for next generation energy storage systems. In situ tomography of Li/LLZO/Li cells is carried out to track morphological transformations in Li metal electrodes. Machine learning enables tracking the lithium metal morphology during galvanostatic cycling. Nonuniform lithium electrode kinetics are observed at both electrodes during cycling. Hot spots in lithium metal are correlated with microstructural anisotropy in LLZO. Mesoscale modeling reveals that regions with lower effective properties (transport and mechanical) are nuclei for failure. Advanced visualization combined with electrochemistry represents an important pathway toward resolving non-equilibrium effects that limit rate capabilities of solid-state batteries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

A quantitative imaging framework for lithium morphology: Linking deposition uniformity to cycle stability in lithium metal batteries

Characterizing the morphology of lithium (Li) is crucial for developing long-lasting lithium metal batteries. It is well established that more uniform Li deposition correlates with better cell performance. Li morphology is often characterized through qualitative analysis of scanning electron microscopy (SEM) images; however, there are no widely accepted metrics to quantitatively describe deposition uniformity. Here, we propose a framework to quantify uniformity through SEM image analysis via the index of dispersion (ID) metric, which is defined and presented in the context of Li metal batteries. We also explore experimental impacts of sampling protocols onIDmeasurements. Our results demonstrate that theIDmetric is highly sensitive to variations in deposition uniformity, including the coexistence and uniformity of multiple morphologies, uniformity within a single morphology, and particle size distribution uniformity. Furthermore, it is demonstrated that uniformity, as measured by theID, can be related to the average potential of Li||Li symmetric cells over cycling. Higher capacity cycling leads to more pronounced changes in bothIDand average cell potential. Local minima/maxima are found consistently in bothIDand average cell potential immediately before cells short-circuit, which we suggest may indicate a collapse of the microstructure prior to failure. We put forward this framework as a more robust approach to quantify Li deposition uniformity, advancing the development of Li metal batteries that are safer and longer lasting.

Science & Technology - Other Topics↗