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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Dry Pressed, High Areal Loading Electrode Architectures Enabled by Holey Graphene

For future electric aviation, advanced battery cell chemistry beyond lithium ion batteries are required to meet mission requirements. High energy density battery concepts such as lithium-sulfur (Li-S) and lithiumoxygen (Li-O2) chemistries are being intensively investigated to realize their extraordinary theoretical promise in terms of energy density. Most fabrication methods of cathodes for these novel battery chemistries followed a conventional approach. In this approach, the active material is mixed with a polymer binder and a conductive carbon in a high-boiling organic solvent to form a slurry, followed by casting onto a current collector and solvent evaporation. The process is usually lengthy and poses environmental hazards due to the use of organic solvents.

Lin Yi↗
NASA NTRSDate not supplied

Design Considerations for Practical Li-S Batteries for Electric Aviation

The development of high-energy, high-safety, and high-power batteries beyond electric automotive standards is critical for future electric aviation applications. Non-volatile solid-state electrolytes (SSE) offer many promising advantages over traditional flammable liquid electrolytes. Solid-state electrolytes may be an enabling technology for certain battery chemistries by preventing detrimental interactions with liquid electrolytes, for example prevention of the dissolution of intermediates in lithium-sulfur common in traditional liquid organic solvents. However, significant manufacturing challenges must be overcome before the adoption of such technology. This research was conducted to identify processing techniques for producing solid-state battery components with practical dimensions and weights for enabling high specific energy cells. Traditional research has identified a range of very high theoretical ionic conductivities but are impractical due to their instability or inability to be manufactured. Electrolytes explored in this study were produced as sulfide-polymer composites with densified thicknesses below 40 micron using a tape-casting technique and thermoplastic elastomer binder. The combination of high chemical compatibility and flexibility produced robust films that had moderate impact on the ionic conductivity but was capable of dramatically reducing the parasitic mass. Despite minimal conductivity losses, films were produced 10-15 times thinner than comparable bulk powder electrolytes thus leading to overall lower film resistance. Conductivity is maintained above 0.2mS/cm for composite electrolytes. Through the analysis of materials based on their physical properties, such as density, practical cells can be designed. Based on this, low density sulfide-solid-state electrolytes are a promising candidate for achieving the energy and safety metrics for electric aviation, however, further optimization of cathode microstructure and composite processing will be required to achieve the high power metrics and will be the focus of further studies. Additionally, fabrication challenges arise when utilizing metallic lithium foil, due to its soft nature, as overflow and mechanical short circuit can occur on assembly which remains a challenge to overcome before metallic lithium anodes can be fully realized.

batteries↗
NASA NTRSDate not supplied

Mixed-Domain Charge Transport in S-Se Alloys as a Li-S Battery Cathode Material

Lithium-sulfur batteries are emerging candidate systems for the next-generation long-range electric aircraft application owing to their potential to deliver high energy density per weight. Their cathodes are to be made primarily with sulfur, but sulfur by itself has much too low electron conductivity to serve as a useful cathode. An idea that has been suggested to overcome this bottleneck is to alloy sulfur with selenium in the hope that electron mobility, which is thought to improve charge transport at some expense of increased weight and reduced energy density. However, understanding of these alloy structures and their transport mechanism is insufficient, and electron mobility at varying degrees of selenium content is not well charted, which are critical for determining the optimum selenium content and testing whether this strategy is generally feasible. The difficulty of computationally characterizing these alloy systems is rooted in the structure. The structures of both sulfur and selenium exhibit eight-atom rings that pack together in various orientations to form their respective crystals. For one, because these crystals (and presumably their alloys as well) feature multiple polymorphs such that their structural coherence is rather unclear. Secondly, these are also relatively large systems (32 atoms per cell) with low-symmetry, which complicate computation both in terms of accuracy and efficiency. Thirdly, such semi-molecular, semi-crystalline structures lead to a combination of band-transport characteristics and hopping-transport characteristics, each of which is a domain with its own physics and set of computational, theoretical challenges. In addition, there is a general dearth of experimental transport data for sulfur-selenium alloys. In this study, we make a comprehensive attempt to tackle this problem using a wide array of first-principles methods. We generate special quasirandom structures to simulate alloy structures, and compute their first-principles Raman spectra for comparison with experimental data to ensure their structural soundness. We then proceed to use recently developed, state-of-the-art tool (AMSET) in order to efficiently compute electronic mobilities under band transport of pure sulfur, pure selenium, as well as their alloys of various compositions at a reasonable accuracy. We then sample numerous dimer configurations of nearest-neighbor eight-atom-ring-pairs and compute electronic hopping rates between them, which yields hopping mobility. A combination of these efforts lead to a general mapping of electron transport behaviors throughout the alloy range. Preliminary results show that introduction of selenium into sulfur initially damages electron mobility due to disorder but eventually improves it beyond that of pure sulfur with additional selenium content, ultimately peaking at the pure-selenium limit. Band transport dominates for holes in sulfur and electrons in selenium, but in all other cases, hopping transport is dominant. Ongoing efforts include determination of charge concentration and conductivity, as well as performing multiphysics modeling to determine the optimum selenium content for best tradeoff between conductivity and energy density for aircraft range.

Junsoo Park↗
NASA NTRSDate not supplied

Mixed-Domain Charge Transport in the S-Se System from First Principles

Lithium-sulfur (Li-S) batteries are emerging systems heralded for the inexpensive cathode component (in S)and higher energy density than that of typical Li-ion batteries [1–5]. For the latter reason in particular, they are drawing high levels of interest for long-range electric air-craft applications where high gravimetric energy density is of utmost importance. Unfortunately, S by itself has a much too low electrical conductivity to be useful asa stand-alone cathode material. One effort to alleviate these shortcomings is to alloy sulfur with selenium [6–13],which is expected to improve the paltry conductivity of S as Se, depending on the phase, is 10∼30 times more conductive. This, however, comes at the cost of the heavier mass of Se that works against the gravimetric energy density. The charge transport behavior in the S1−xSex alloy system, not yet fully known or understood, is necessary for one to navigate the trade-offs between conductivity and other variables such as energy density en route to ultimately determining the optimum Se content, on demand. Charting carrier mobilities and conductivities in the S-Se system throughout the compositional spectrum from first principles at a predictive level is therefore critical.

Junsoo Park↗
DOE OSTI2024

Development of Electrolytes under Lean Condition in Lithium–Sulfur Batteries

Lithium–sulfur (Li–S) batteries stand out as one of the promising candidates for next-generation electrochemical energy storage technologies. A key requirement to realize high-specific-energy Li–S batteries is to implement low amount of electrolyte, often characterized by the electrolyte/sulfur (E/S) ratio. Low E/S ratio aggravates the known challenges for Li–S batteries and introduces new ones originated from the high concentration of polysulfides in limited electrolyte reservoir. Here, in this review, the connections between the fundamental properties of electrolytes and the electrochemical/chemical reactions in Li–S batteries under lean electrolyte condition are elucidated. The emphasis is on how the solvating properties of the electrolyte affect the fate of polysulfides. Built upon the mechanistic analysis, different strategies to design lean electrolytes to improve the overall process of Li–S reactions and Li anode protection are discussed.

25 ENERGY STORAGE↗
DOE OSTI2025

Designing Moderately‐Solvating Electrolytes for High‐Performance Lithium–Sulfur Batteries

New electrolytes are critical for high‐energy lithium (Li)–sulfur (S) batteries (LSBs) to ensure their stability against Li metal anode and polysulfides (PSs) shuttling which hinder the large‐scale application of LSBs. In this study, the design principle of moderately solvating electrolytes (MSEs) for LSBs is demonstrated by using a multiple‐solvent system comprising of a highly solvating solvent, a weakly solvating solvent, and a non‐solvating solvent to create a well‐balanced electrolyte system. This resulting electrolyte significantly improves the cycle life of LSBs, achieving 300 cycles, which is twice as long as that of similar cells with the conventional electrolyte and it also ensures stable calendar life for at least seven months. The optimal MSE forms robust passivation layers enhancing the structural integrity of both S and Li metal electrodes after cycling. These virtues effectively hinder parasitic side reactions and self‐discharge behavior of LSBs. This electrolyte design principle is versatile and can be applied to other battery chemistries, providing a potential path toward the development of a more efficient and stable battery system. By addressing key challenges such as the instability of electrodes and shuttling of polysulfides, this electrolyte approach offers promising solutions for advancing LSB technology.

25 ENERGY STORAGE↗
DOE OSTI2026

Mitigation of polysulfide shuttle effect in Li-S batteries through catalytic disproportionation reaction

Polysulfides are poorly retained within porous cathodes and readily diffuse into the electrolyte over time, leading to the well-known shuttle effect that undermines the reversibility of Li-S batteries. Here, in this study, we demonstrate that catalytic disproportionation of polysulfides provides an effective pathway to suppress this process by rapidly converting dissolved species into solid sulfur and sulfides, thereby preventing their migration into the electrolyte. Fundamentally, the sluggish kinetics of sulfur redox reactions are responsible for the accumulation and redistribution of soluble polysulfides in the bulk electrolyte. By accelerating these kinetics, catalyzed disproportionation not only confines sulfur within the conductive cathode matrix but also promotes the homogeneous precipitation of Li₂S₂/Li₂S, which enhances electrochemical reversibility and cycling stability. Using nitrogen-doped carbon (NC800) as a model catalyst, we reveal its ability to drive a pseudo-16-electron reduction pathway, leading to a single dominant Li₂S product and uniform deposition within the porous framework. In contrast, a non-catalytic carbon (KB) yields multiple polysulfide intermediates and heterogeneous deposition. The mechanistic insights provided here highlight the pivotal role of catalytic disproportionation in reshaping sulfur redox pathways and offer a rational strategy for mitigating polysulfide shuttling in practical Li-S pouch cells.

25 ENERGY STORAGE↗
DOE OSTI2026

Lithium–Sulfur Batteries Enabled by Fluorine-Free Electrolytes with a Compressed Solvation Structure

In this paper, a fluorine-free aromatic cosolvent strategy is presented to regulate electrolyte solvation chemistry in Li-S batteries with sulfurized polyacrylonitrile (SPAN) cathodes. Assisted by the Uni-ELF AI tool and experimental validation, toluene is identified as an optimal weakly solvating cosolvent. Its incorporation compresses the Li⁺ solvation sheath and induces an anion-dominated solvation structure, thereby enhancing interfacial ion transport and sulfur redox kinetics through controlled π-π interactions with polysulfides. Consequently, Li || Li symmetric cells exhibit stable cycling for over 1,000 cycles at a current density of 1 mA cm⁻². Meanwhile, Li-S cells employing high-loading SPAN cathodes retain more than 75% of their initial capacity after 250 cycles at -10 °C. Additionally, a practical pouch cell with high SPAN loading and a low electrolyte-to-SPAN ratio of 3 µL mg⁻¹ delivers an initial capacity of around 600 mAh gSPAN⁻¹, underscoring the potential of fluorine-free electrolytes for practical metal-sulfur batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

Chemically Generated Liquid Sulfur Droplets at Room and Subzero Temperatures

The liquid phase of sulfur has been observed at room temperature, resulting from the electrochemical oxidation of polysulfides, a process occurring on the electrodes and influenced by the electrode materials. However, such electrode-dependent behavior of liquid sulfur has constrained its use in battery applications, driving research for alternative processes. This paper introduces an approach to generating liquid sulfur at both room and subzero temperatures through chemical reactions independent of the substrate material. We demonstrate that using a redox mediator, polysulfides can be chemically oxidized into liquid sulfur droplets in the electrolyte close to but away from the electrode. This pathway can generate liquid sulfur at room and subzero temperatures of −15 °C, 130 °C below sulfur’s melting temperature (115 °C). The chemically generated liquid sulfur further enriches the lithium–sulfur-electrolyte material systems, potentially creating opportunities for high-energy lithium–sulfur and other metal–sulfur batteries.

liquid sulfur↗
DOE OSTI2025

Quantitative insights for diagnosing performance bottlenecks in lithium–sulfur batteries

Lithium–sulfur (Li–S) batteries hold significant promise for electric vehicles and aviation due to their high energy density and cost-effectiveness. However, understanding the root causes of performance degradation remains a formidable challenge, as the interplay of multiple factors obscures key failure mechanisms. A major limitation has been the inability to quantify soluble sulfur species within practical detection limits accurately and to correlate electrochemical processes with associated physical inventory changes. Here, we introduce the high-performance liquid chromatography-ultraviolet spectroscopy and gas chromatography sequential characterization (HUGS) toolkit, capable of precisely quantifying seven distinct sulfur and polysulfide species at concentrations as low as 40 ppb. HUGS has been successfully applied to practical coin and pouch cells without requiring cell modification. Furthermore, our self-developed software, Dr HUGS, enhanced the data analysis speed by over 30 times, enabling multi-source data integration and delivering comprehensive analysis results within minutes. Using HUGS, we identify significant capacity losses from inactive lithium and sulfur during initial cycles and sulfide-rich solid–electrolyte interphase (SEI) formation on the anode during later cycles. Notably, our findings reveal that soluble polysulfides have minimal contributions to capacity loss, challenging long-standing assumptions. Moreover, HUGS demonstrates that constant-pressure setups in Li–S pouch cells improve compositional uniformity compared to constant-gap configurations. For sulfurized polyacrylonitrile (SPAN) cathodes, unique issues such as non-sulfide SEI formation and lithium pulverization are observed, which can be mitigated through localized high-concentration electrolytes to enhance lithium inventory retention. By enabling precise quantification of critical inventory components, HUGS provides transformative insights into failure mechanisms across various electrolytes and cathode chemistries, guiding rational design strategies for next-generation energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2026

Fe-single atom catalysts facilitate fast electron transfer with MoS 2 /SnS 2 cathodes in lithium–sulfur batteries

Lithium–sulfur batteries (LSBs) emerge as promising next-generation energy storage systems offering cost-effectiveness, environmental friendliness, and high theoretical energy density. The practical implementation of LSBs faces significant hindrances due to the shuttle effect and sluggish redox reactions. To address these challenges, single-atom catalyst (SAC) based combination materials from d-block elements can offer increased active catalytic sites, rapid charge transfer, accelerated electron migration, and fast sulfur redox conversion kinetics of lithium polysulfides (LiPSs). In this study, we fabricated three different LSB cathodes: pure S, S@MoS 2 /SnS 2 , and S@Fe–MoS 2 /SnS 2 . These cathodes were then used to explore the cycle life, capacity, rate capability, and redox kinetic reactions of LiPSs while assessing the influence of Fe-SACs on their performance. As a result, LSBs with S@Fe–MoS 2 /SnS 2 cathodes demonstrate an extended cycle life of 1000 cycles at a C-rate of 0.2C, maintaining a capacity close to 500 mA h g −1 , the highest initial discharge capacity of 1622 mA h g −1 and 1066 mA h g −1 at 0.05C and 0.2C, and excellent rate capabilities of 708 mA h g −1 and 558 mA h g −1 at 1C and 2C, respectively. The synergistic effect of the Fe-SAC-based combination cathode (S@Fe–MoS 2 /SnS 2 ) creates plentiful adsorptive and highly active catalytic sites, resulting in substantially enhanced capacity for adsorbing soluble long-chain LiPSs. This facilitates ultra-fast redox kinetics, surpassing the performance of the S@MoS 2 /SnS 2 and pure S cathodes. In the ex situ analysis, results from powder X-ray diffraction (XRD) to observe the new phase, soft X-ray absorption spectroscopy (XAS) to investigate the electronic structure, and hard X-ray photoelectron microscopy (HAXPES) with different energies (900 eV, 2000 eV, and 6000 eV) to track the chemical-state evolution of Fe-SACs in MoS 2 /SnS 2 cathodes displayed notable electrochemical reversibility involving S 8 ⇄ LiPSs ⇄ Li 2 S conversion even after 1000 cycles. Additionally, in situ, operando Raman analysis can unveil a novel catalytic mechanism of Fe-SACs in MoS 2 /SnS 2 “facilitating rapid electron transfer” during the discharge and charge processes of LSBs involving the conversion of S 8 ⇄ long-chain LiPSs ⇄ Li 2 S 2 /Li 2 S. This study elucidates the working mechanism of Fe-SAC cathodes, offering insights into overcoming the shuttle effect and facilitating sulfur redox kinetics to advance commercial LSBs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Chemically Immobilized Sulfur Cathodes for High Energy Density and Long Cycle Life Li-S Cells [Slides]

Coherent Corp successfully achieved and surpassed its Budget Period 1 go-no-go milestone with its Chemically Immobilized Sulfur technology with respect to Energy Density, C-Rate, and Cycling performances, while demonstrating outstanding low temperature and rate performances within three quarters. Coherent Corp also made strategic decision of exiting Li-S Battery Technology development.

25 ENERGY STORAGE↗
NASA NTRSDate not supplied

Solid-state Architecture Batteries for Enhanced Rechargeability and Safety for Electric Aircraft

All electric vertical take-off and landing vehicles (eVTOL) for urban air mobility (UAM) concepts face numerous challenging technical barriers before their introduction into the consumer marketplace. The most challenging of these technical barriers to overcome is developing an energy storage system capable of meeting the rigorous aerospace safety and performance criteria. The performance metrics for eVTOL craft are at least 2 times greater than those of electric automobiles. Furthermore, safety is essential for operation of commercial electric aerovehicles. Preliminary systems level analysis has indicated that there are five key properties which must be optimized for successful implementation of battery systems. Those five key criteria are: safety, energy density, power, packaging design and scalability. Current state-of-the-art (SOA) lithium-ion batteries meet or exceed the requirements for electric aviation in the areas of power and scalability, yet are insufficient in the key performance criteria of energy, safety and packaging design. The SABERS concept proposes a battery that meets all five key performance criteria through development of a solid-state architecture battery utilizing high energy density and power density sulfur-selenium cathode with a lithium metal anode. The combination of sulfur and selenium offers a balanced energy-to-power density ratio, which can be tailored to the specific application by altering the stoichiometric ratios of sulfur to selenium. This cathode will be developed by implementing NASA patented holey graphene technology as a highly conductive, ultra-lightweight electrode scaffold. A solid-state electrolyte will be used as a safe, non-flammable replacement to the highly flammable liquid organic electrolytes currently used in SOA lithium-ion batteries. This solid-state lithium-sulfur-selenium cell will be designed into a serial stacking configuration to enable dense packaging of the battery cells. The serial stacking configuration is termed a bipolar stack, which has the advantages of reducing overall cell weight, reducing the amount of interfaced connections for the cell, and minimizing the cooling requirements for the cell. Lastly, optimization of battery components will occur through a robust and rigorous combination of various computational modeling techniques covering multiple length scales. The expected result will be a fully solid-state battery with operational temperatures from 0 °C to 150 °C which provides the required energy density, discharge rates, and inherent safety to meet the strict aerospace performance criteria. This presentation will show initial results that demonstrate the SABERS Team has developed a composite carbon-sulfur cathode which exceeds 1100 Wh/kg at a discharge rate of 0.4C, and 804 Wh/kg at a discharge rate of 1C. Additionally, this presentation will show the SABERS Team multiscale computational modeling approach and has produced a novel particle dynamics method called Solid Electrolyte Sphere Approximation Model (SESAM). SESAM is on the 1-10 µm scale and provides electromechanical and grain interactions for predictive design guidelines for the experimental team to follow.

Urban Air Mobility (UAM) Vehicles↗
NASA NTRSDate not supplied

Computational Modeling Development of Solid-state Architecture Batteries for Enhanced Rechargeability and Safety for Electric Aircraft

All electric vertical take-off and landing vehicles (eVTOL) for urban air mobility (UAM) concepts face numerous challenging technical barriers before their introduction into the consumer marketplace. The most challenging of these technical barriers to overcome is developing an energy storage system capable of meeting the rigorous aerospace safety and performance criteria. The performance metrics for eVTOL craft are at least 2 times greater than those of electric automobiles. Furthermore, safety is essential for operation of commercial electric aerovehicles. Preliminary systems level analysis has indicated that there are five key properties which must be optimized for successful implementation of battery systems. Those five key criteria are: safety, energy density, power, packaging design and scalability. Current state-of-the-art (SOA) lithium-ion batteries meet or exceed the requirements for electric aviation in the areas of power and scalability, yet are insufficient in the key performance criteria of energy, safety and packaging design. The SABERS concept proposes a battery that meets all five key performance criteria through development of a solid-state architecture battery utilizing high energy density and power density sulfur-selenium cathode with a lithium metal anode. The combination of sulfur and selenium offers a balanced energy-to-power density ratio, which can be tailored to the specific application by altering the stoichiometric ratios of sulfur to selenium. This cathode will be developed by implementing NASA patented holey graphene technology as a highly conductive, ultra-lightweight electrode scaffold. A solid-state electrolyte will be used as a safe, non-flammable replacement to the highly flammable liquid organic electrolytes currently used in SOA lithium-ion batteries. This solid-state lithium-sulfur-selenium cell will be designed into a serial stacking configuration to enable dense packaging of the battery cells. The serial stacking configuration is termed a bipolar stack, which has the advantages of reducing overall cell weight, reducing the amount of interfaced connections for the cell, and minimizing the cooling requirements for the cell. Lastly, optimization of battery components will occur through a robust and rigorous combination of various computational modeling techniques covering multiple length scales. The expected result will be a fully solid-state battery with operational temperatures from 0 °C to 150 °C which provides the required energy density, discharge rates, and inherent safety to meet the strict aerospace performance criteria. This presentation will show initial results that demonstrate the SABERS Team has developed a composite carbon-sulfur cathode which exceeds 1100 Wh/kg at a discharge rate of 0.4C, and 804 Wh/kg at a discharge rate of 1C. Additionally, this presentation will show the SABERS Team multiscale computational modeling approach and has produced a novel particle dynamics method called Solid Electrolyte Sphere Approximation Model (SESAM). SESAM is on the 1-10 µm scale and provides electromechanical and grain interactions for predictive design guidelines for the experimental team to follow.

Urban Air Mobility (UAM) Vehicles↗