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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 1,549 records · Page 86
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DOE OSTI2025

High spatial resolution neutron imaging of lithium-ion batteries: Correlating microstructure and lithium transport

Thick electrodes for lithium-ion batteries can increase the overall energy density, but increasing the electrode thickness introduces charge transport limitations. These limitations may be mitigated through proper electrode structuring. Here, high spatial resolution neutron imaging was used to understand the correlation between microstructure and lithium transport in lithium-ion anodes. Batteries with distinct graphite anode microstructures were produced and studied with high spatial resolution in operando neutron radiography to observe the effects of structure on transport. High spatial resolution neutron computed tomography was performed following in operando neutron radiography. X-ray computed tomography and scanning electron microscopy were used to observe the finer scale anode structure to complement neutron imaging. Solvent-free anodes containing a tightly-packed layered structure confined lithium movement close to the separator. This structure limited capacity, but supported better rate capability. Conversely, a more open pore structure in the wet cast anodes yielded higher capacity with reduced rate capability. Together, these results show that lithium distributions can be controlled by the macroscopic structure of the electrodes, the microstructural pore network, and the microscale active areas that support electrochemical reactions. Furthermore, multimodal imaging applying the complementary strengths of neutron and X-ray methods is shown as a tool for advancing battery design.

25 ENERGY STORAGE↗
DOE OSTI2020

Multiscale model predictive control of battery systems for frequency regulation markets using physics-based models

In this work, we propose a multiscale model predictive control (MPC) framework for stationary battery systems that exploits high-fidelity models to trade-off short-term economic incentives provided by energy and frequency regulation (FR) markets and long-term degradation effects. We find that the MPC framework can drastically reduce long-term degradation while properly responding to FR and energy market signals (compared to MPC formulations that use low-fidelity models). Our results also provide evidence that sophisticated battery models can be embedded within closed-loop MPC simulations by using modern nonlinear programming solvers (we provide an efficient and easy-to-use implementation in Julia). We use insights obtained with our simulations to design a low-complexity MPC formulation that matches the behavior obtained with high-fidelity models. This is done by designing a suitable terminal penalty term that implicitly captures long-term degradation. The results suggest that complex degradation behavior can be accounted for in low-complexity MPC formulations by properly designing the cost function. We believe that our proof-of-concept results can be of industrial relevance, as battery vendors are seeking to participate in fast-changing electricity markets while maintaining asset integrity.

42 ENGINEERING↗
DOE OSTI2023

Understanding of three different polyvinylpyrrolidone (PVP) based battery binders blends on graphene surfaces from first principles via DFT simulations

Binders play a crucial role in binding electrodes, current collectors, and conductive agents during battery manufacturing. The selection of the binders and their blends considerably affect various properties such as mechanical durability, adhesion performance, ionic/electronic conductivities, and solid electrolyte interface stability for lithium-ion batteries. In this work, polyvinylidene di-fluoride (PVDF), polyacrylic acid (PAA), polyvinylpyrrolidone (PVP), and lithiated polyacrylic acid (Li-PAA) were selected as the model binders, and their blends were studied on graphene surfaces. Further, among them, PVDF is hardly soluble in water unlike the other binders, so in practice, the blend of PVP:PVDF is not thought to be a proper combination. However, the PVP:PVDF binder has also been included because the purpose of this work is to calculate several electronic properties such as binding energies, intermolecular interaction energies, bond critical points, electron density, and the Laplacian of electron density at critical bonding regions of all these blends at the molecular level via density functional theory (DFT) simulations in order to evaluate and compare how is the interaction strength and bonding type of three different lithium-ion batteries (LIBs) binder blends on graphene surfaces. Most stable binder pairs and their binding mechanisms on graphene surfaces were studied. The delocalization of lithium in Li-PAA was studied with the presence of water.

25 ENERGY STORAGE↗
DOE OSTI2020

Fluorinated co-solvent promises Li-S batteries under lean-electrolyte conditions

Practical lithium-sulfur batteries stipulate the use of a lean-electrolyte and a high Coulombic efficiency of the lithium metal anode. In this work, we employ 1,1,2,2-tetrafluoroethyl 2,2,2-trifluoroethyl ether as a co-solvent in the electrolyte of Li-S batteries to meet the demands. The co-solvent fosters the formation of a LiF-rich solid electrolyte interphase on lithium metal anode, as revealed by Ab initio molecular dynamics and Femtosecond Stimulated Raman spectroscopy. The co-solvent results in an average Coulombic efficiency of 99.4% for lithium plating/stripping cycles. Full cells with a capacity ratio of 2 between lithium anode and the S@PAN cathode (3 gs cm –2 ) exhibited a stable cycle life over 100 cycles at an electrolyte/sulfur ratio of 2 µL mg –1 , validating the high Coulombic efficiency of the lithium anode and demonstrating the compatibility of the electrolyte with both electrodes. To enhance the energy density, we prepared a hybrid cathode composed of 45 wt.% VS 2 mixed with ZnS-coated Li 2 S@graphene as the cathode. Based on the mass of both electrodes and the electrolyte, the full cell delivers an energy density of 483 Wh kg –1 , which demonstrates viable Li-S batteries with the lean-electrolyte.

25 ENERGY STORAGE↗
DOE OSTI2025

Advances and perspectives of hard carbon anode modulated by defect/hetero elemental engineering for sodium ion batteries

Sodium-ion batteries (SIBs) serve as a promising complement to lithium-ion batteries for large-scale energy storage, leveraging the abundance of sodium resources and notable safety advantages. The key advancement in SIB industrialization hinges on identifying a cost-effective and high-performance anode material, similar to the graphite anode in lithium-ion batteries. Hard carbon emerges as prime anode materials for SIBs, boasting high specific capacity, low sodium storage potential, and wide availability. However, practical applications of hard carbon encounters challenges such as low initial Coulombic efficiency (ICE), inadequate long-term cycling stability, and poor rate performance. Recent research has focused on the optimization of hard carbon electrodes through functional design. In this comprehensive review, we have meticulously examined the progress in enhancing sodium storage performance through microstructural modulation within hard carbon, encompassing four pivotal aspects: heteroatom doping, incorporation of oxygen functional groups, surface coating, and intrinsic defect engineering. Progress in implementing these strategies is scrutinized, while the merits and challenges of each defect engineering approach are discussed. In conclusion, this review also looks into forthcoming opportunities and challenges in the practical application process of hard carbon electrodes in SIBs.

25 ENERGY STORAGE↗
DOE OSTI2023

A new high voltage alluaudite sodium battery insertion material

Large-scale stationary storage forms a key sector that can be economically served by sodium-ion batteries. In realizing practical sodium-ion batteries, discovery and development of novel cathodes is essential. In this spirit, alluaudite-type Na 2 Fe 2 (SO 4 ) 3 was reported in 2014 to have the highest Fe 3+ /Fe 2+ redox potential (~3.8 V vs. Na). This finding led to reports on various PO4 3– and SO4 2– based alluaudite compounds exhibiting high energy densities. In 2017, MoO 4 2– based alluaudite, Na 2.67 Mn 1.67 (MoO 4 ) 3 , was found as a 3.45 V cathode material. Exploring molybdenum chemistry further, this work reports alluaudite type Na 3.36 Co 1.32 (MoO 4 ) 3 (NCMo) as a novel versatile electroactive cathode for Li-ion and Na-ion batteries. It was synthesized by a wet solution-combustion route with a restricted annealing duration of 1 min at 600 °C. Calorimetric study revealed the formation enthalpy from component oxides (ΔH° f,ox = –575.49 ± 7.75 kJ/mol) to be highly exothermic. Unlike the sulfate class of alluaudites, this material is highly stable in air and moisture (ΔH ds = 537.42 ± 0.78 kJ/mol). Having an ionic conductivity of 6.065 × 10 –8 S/cm (at 50 °C), it offers a pseudo two-dimensional Na + migration pathway. Without any material optimization, NCMo was found to work as a high-voltage insertion cathode (ca. 4.0 V vs. Na/Na + and 4.1 V vs. Li/Li + ) in sync with theoretically predicted potential of 3.98 V (vs. Na/Na + ). Ex-situ X-ray diffraction and photoelectron spectroscopy studies revealed the occurrence of solid-solution redox mechanism solely involving Co 3+ /Co 2+ redox centre. Finally, it benchmarks Na 3.36 Co 1.32 (MoO 4 ) 3 as a novel electrochemically active Mo-based alluaudite-type polyanionic cathode insertion material.

25 ENERGY STORAGE↗
DOE OSTI2020

Tailoring conductive networks within hollow carbon nanospheres to host phosphorus for advanced sodium ion batteries

The formidable sustainability challenges in advancing energy storage technologies call for game-changing research in battery designs. The previous pursuing of novel cathode materials with high redox potentials impedes the vast applications due to the simultaneous electrolyte decomposition at high potentials, though they are expected to deliver high specific capacities. Eventually, people start thinking in an opposite way, desirable anode materials with low redox potentials can also own high specific capacities. Among all the promising candidates, phosphorus-based anodes in sodium ion batteries (SIBs) have received considerable attention owing to the low cost and relatively high natural abundance of phosphorus. More importantly, phosphorus can store three sodium atoms and enable a high theoretical capacity of 2596 mAh g -1 , which overwhelms any other SIB anode currently available. However, the poor electronic conductivity and large volume change of phosphorus during cycling severely deteriorate battery performance. The most widely used strategy is to confine phosphorus within well-designed carbon hosts. Here, we thereby introduce a new type of porous hollow carbon with conductive-network interior as phosphorus host, which not only improves the electrical conductivity, but also creates enough interior surface for maximizing phosphorus utilization and shortening the ion's diffusion distance, compared to those conventional hollow carbon hosts. Therefore, the as-prepared red phosphorus-carbon spheres composites (RP/CS) exhibit superior rate performance (similar to 1083 mAh g -1 at 4 A g -1 , similar to 837 mAh g -1 even at 8 A g -1 ) and excellent cycle life (1027 mAh g -1 at 4 A g -1 more than 2000 cycles).

25 ENERGY STORAGE↗
DOE OSTI2020

Interfacial engineering for stabilizing polymer electrolytes with 4V cathodes in lithium metal batteries at elevated temperature

Poly (ethylene oxide) (PEO) polymer electrolytes are promising candidates for next-generation rechargeable lithium batteries. However, the poor interfacial stability between 4 V cathodes and PEO electrolytes impedes their applications in 4 V lithium batteries with high energy density. Here, we demonstrate a facile and effective strategy to enhance the interfacial stability by the synergy of Li 1.5 Al 0.5 Ge 1.5 (PO 4 ) 3 (LAGP) coating on the cathode surface, and salt combination in the electrolyte, even with a cut-off voltage of 4.25–4.4 V vs. Li + /Li. Nano-LAGP coated Li|PEO|LiCoO 2 cell delivers stable cycling with a capacity retention of 81.9%/400 cycles and 84.7%/200 cycles at 60 °C when charged to 4.25 and 4.3 V in pure polyether electrolyte, respectively. Steady cycling is also demonstrated at room temperature and with LiNi 0.5 Co 0.2 Mn 0.3 O 2 (NCM523) cathode. This work offers a viable and scalable approach to improve the stability between PEO electrolytes and 4 V cathodes and open up new possibilities for practical application of 4 V lithium metal batteries.

25 ENERGY STORAGE↗
DOE OSTI2021

An organic bifunctional redox active material for symmetric aqueous redox flow battery

Symmetric redox flow batteries utilizing a single redox active material as catholyte and anolyte, offer a plausible and unique strategy to alleviate cross-contamination issues during cycling, making them an ideal energy storage device for large scale applications. In this work, a low-cost riboflavin organic molecule is coupled with a 2,2,6,6-Tetramethylpiperidinyl-N-oxyl (TEMPO) radical molecule to form a single Riboflavin-TEMPO (RIBOTEMPO) bifunctional redox active material, which is used in both aqueous anolyte and catholyte. Cyclic voltammetry analysis of the combined molecule displays electrochemically reversible reactions for the redox couples at 0.72 V and 0.51 V versus Hg/Hg2SO4, leading to a theoretical cell voltage of 1.23 V. A symmetric cell testing demonstrated over 100 consecutive charge/discharge cycles with nearly 80% coulombic efficiency and capacity retention of 44.7% at a current density of 2.5 mA cm(-2). By utilizing a pH neutral supporting electrolyte, a lowcost, safe, and environmental-friendly redox flow battery is achieved. This work provides a pathway for the design and development of bifunctional redox active molecules for symmetric battery applications.

25 ENERGY STORAGE↗
DOE OSTI2022

How do super concentrated electrolytes push the Li-ion batteries and supercapacitors beyond their thermodynamic and electrochemical limits?

Increasing the energy density of energy storage devices is currently the key target of many battery and supercapacitor research activities. For both types of devices, the electrochemical stability window (ESW) determines the effective energy density of the device. ESWs are defined by the effective oxidation and reduction potentials of the electrolyte, which are controlled by many various factors, including the HOMO/LUMO (highest/lowest unoccupied molecular orbital) energies of the electrolyte molecules, the nature of the electrode/electrolyte interphases, and other physicochemical properties. The concentration of the electrolyte would affect the HOMO/ LUMO levels thus also change the ESW. A higher concentration of salt induces specific arrangements among the anion, cation, and solvent molecules of an electrolyte, altering the bulk behavior of the electrolyte, resulting in drastic change in the electrode interfaces. These uniquely modified physicochemical properties extend the ESW in several different ways, including the enhancement in the kinetic stability of the electrodes, as well as the thermodynamic and Nernst shifts of the oxidation/reduction potentials of the electrolyte. For organic electrolytes, it is the reduced amount of free solvent molecules that plays the key role in such changes; whereas for aqueous electrolytes, it is the scarcity of free water molecules and the reduced water activity that control the key properties of the electrolyte. Here, we focus on elucidating the fundamental structural changes occurring within an electrolyte system with increasing salt concentrations. The underlying mechanisms which not only facilitates the extension of the ESW, but also enables higher rate capabilities and mitigates aluminum dissolution for batteries with organic electrolytes, are meticulously explained. Further, we thoroughly discuss the importance of high-voltage stability in aqueous battery systems by exploiting the changed properties observed with higher concentrations of salts. To finish, high-voltage supercapacitors enabled by superconcentrated electrolytes are also explored.

25 ENERGY STORAGE↗
DOE OSTI2023

Terminally fluorinated glycol ether electrolyte for lithium metal batteries

Despite being an excellent candidate for lithium metal batteries due to its stability towards lithium metal, ethereal solvent suffers from relatively low anodic stability, rendering it incompatible with high voltage cathode. Although the anodic stability of ethereal solvent can be enhanced by fluorination, the lithium solvating ability of fluorinated ethers is largely reduced. As a result, common hydrofluoroethers, such as 1,1,2,2-tetrafluoroethyl-2,2,3,3-tetrafluoropropylether (TTE) and bis(2,2,2-trifluoroethyl) ether (BTFE) are not able to dissolve any lithium salt, albeit enhanced oxidation potential. Therefore, new fluorinated glycol ethers were synthesized in this research. The diglyme analog, which was terminally fluorinated, demonstrated high anodic stability and excellent capability to facilitate lithium plating/stripping. Unlike its non-fluorinated counterpart, the fluorinated diglyme analog displayed outstanding compatibility with lithium hexafluorophosphate, which is an essential salt in lithium-ion batteries. Here it was shown that the electrolyte based on fluorinated diglyme analog with fluoroethylene carbonate as co-solvent enabled highly stable cycling of Li-metal batteries pairing with layered oxide cathode.

25 ENERGY STORAGE↗
DOE OSTI2023

The research challenges in security and safeguards for nuclear fission batteries

This paper discusses the nuclear security and safeguards research challenges presented by the development and deployment of nuclear fission batteries. These are defined as easily transportable and deployable nuclear systems which are designed to operate either unattended or autonomously. We start by defining the current landscape of domestic and international safeguards and security and discuss how it can be affected by the introduction these new nuclear systems. We then specifically discuss the technology gaps and technologies to be developed to facilitate their practical deployment. We find that, as expected, we can leverage conclusions from existing security and safeguards studies for small modular rectors and develop bespoke target set analyses to inform security postures based on probabilistic risk assessment. We find also that specific fission battery security economic analysis tools are needed and security by design must be applied early. However, the most important finding is that these new systems will require a new comprehensive set of cyber tools covering transportation, installation, operation, maintenance security of the fission battery systems. Altogether, we find that the development of the necessary security and safeguards requirements at the design phase of such a technology will be of great benefit in the smooth deployment of this modern nuclear energy system.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Polysulfide regulation by defect-modulated Ta 3 N 5- x electrocatalyst toward superior room-temperature sodium-sulfur batteries

Resolving low sulfur reaction activity and severe polysulfide dissolution remains challenging in metal-sulfur batteries. Motivated by a theoretical prediction, herein, we strategically propose nitrogen-vacancy tantalum nitride (Ta 3 N 5-x ) impregnated inside the interconnected nanopores of nitrogen-decorated carbon matrix as a new electrocatalyst for regulating sulfur redox reactions in room-temperature sodium-sulfur batteries. Through a pore-constriction mechanism, the nitrogen vacancies are controllably constructed during the nucleation of Ta 3 N 5-x . Further, the defect manipulation on the local environment enables well-regulated Ta 5d-orbital energy level, not only modulating band structure toward enhanced intrinsic conductivity of Ta-based materials, but also promoting polysulfide stabilization and achieving bifunctional catalytic capability toward completely reversible polysulfide conversion. Moreover, the interconnected continuous Ta 3 N 5-x -in-pore structure facilitates electron and sodium-ion transport and accommodates volume expansion of sulfur species while suppressing their shuttle behavior. Due to these attributes, the as-developed Ta 3 N 5-x -based electrode achieves superior rate capability of 730 mAh g -1 at 3.35 A g -1 , long-term cycling stability over 2000 cycles, and high areal capacity over 6 mAh cm -2 under high sulfur loading of 6.2mgcm -2 . This work not only presents a new sulfur electrocatalyst candidate for metal-sulfur batteries, but also sheds light on the controllable material design of defect structure in hopes of inspiring new ideas and directions for future research.

25 ENERGY STORAGE↗
DOE OSTI2021

Improving the economics of battery storage for industrial customers: Are incentives enough to increase adoption?

As adoption of behind-the-meter battery energy storage increases across the United States, implementation continues to lag in the industrial sector. This analysis considers two manufacturing facilities with potential for load shifting to reduce peak demand. Although both facilities have load profiles that demonstrate great potential for regular and programmed demand reduction during peak hours, battery energy storage was deemed prohibitively expensive. A review of several existing utility and state-level policies and incentives determined that few may be rightsized for the industrial customer class. Furthermore, this analysis further considers multiple incentive structures and finds that although incentives increase viability of energy storage, developers must also consider optimization, unique load profiles, and use case to effectively increase adoption of battery energy storage by industrial customers.

25 ENERGY STORAGE↗
DOE OSTI2021

High safety and cycling stability of ultrahigh energy lithium ion batteries

High-nickel layered oxide Li-ion batteries (LIBs) dominate the electric vehicle market, but their potentially poor safety and thermal stability remain a public concern. Here, we show that an ultrahigh-energy LIB (292 Wh kg –1 ) becomes intrinsically safer when a small amount of triallyl phosphate (TAP) is added to standard electrolytes. TAP passivates the electrode-electrolyte interfaces and limits the maximum cell temperature during nail penetration to 55°C versus complete cell destruction (>950°C) without TAP. The downside of this reliable safety solution is higher interfacial impedance and hence lower battery power; however, thermal modulation for battery operation around 60°C can restore power completely. When cycled at 60°C, the cell stabilized with TAP achieved 2,413 cycles at 76% capacity retention. Such an unconventional combination of interface-passivating electrolyte additive with cell thermal modulation renders the most energy-dense LIBs even safer than LiFePO 4 chemistry, while enjoying high power and cycling stability concurrently.

25 ENERGY STORAGE↗
DOE OSTI2022

Value-creating upcycling of retired electric vehicle battery cathodes

The electrification revolution in the automobile and other industries demands annual production capacity of batteries of at least 10 2 GWh, which presents a twofold challenge: supply of key materials such as cobalt and nickel and recycling when batteries are retired from use. Pyrometallurgical and hydrometallurgical recycling are currently used in industry but suffer from complexity, high costs, and secondary pollution. Here we report a molten-salt-based method for direct recycling (MSDR) that is environmentally benign and creates value on the basis of a techno-economic analysis using real-world data and price information. We also experimentally demonstrate the feasibility of MSDR by upcycling a low-nickel polycrystalline LiNi 0.5 Mn 0.3 Co 0.2 O 2 (NMC) cathode material into Ni-rich (Ni > 65%) single-crystal NMCs with increased energy density (>10% increase) and outstanding electrochemical performance (>94% capacity retention after 500 cycles). This work may open opportunities for closed-loop recycling of electric vehicle batteries and manufacturing of next-generation NMC cathode materials.

25 ENERGY STORAGE↗
DOE OSTI2022

Atomic-scale characterization of (electro-)catalysts and battery materials by atom probe tomography

To optimise the performance of heterogeneous (electro-)catalysts and battery electrodes, it is essential to establish the structure-property relationships. This can only be achieved by obtaining a full three-dimensional (3D) characterisation of atomic-scale structure and chemistry of these advanced materials. Atom probe tomography (APT) can provide unique insights into 3D elemental distribution, including low atomic mass elements, with sub-nanometer spatial resolution. Despite its superior chemical analytical capability and spatial resolution, APT has limited applications for sustainable energy materials due to technical and analytical challenges. The recent developments in experimental setups, sample preparation methods and data analysis algorithms have opened the door to the possibility of analysing heterogeneous (electro-)catalysts and battery electrodes. This perspective provides an overview of these developments, exemplified by recent achievements of analyzing model heterogeneous model (electro-)catalysts, nanoparticles, zeolites, MOFs and Li-ion battery electrodes, followed by a discussion of limitations, opportunities, and potentials of APT for future scientific exploration.

atom probe tomography↗
DOE OSTI2023

High-throughput solubility determination for data-driven materials design and discovery in redox flow battery research

Solubility is crucial for redox flow batteries because it affects their energy density. A data-driven approach based on artificial intelligence/machine learning models can accelerate the development of highly soluble redox-active materials, but the lack of relevant, large-quantity data makes accurate solubility prediction difficult. To overcome this deficiency, we developed a high-throughput experimentation process that combines a robotically controlled platform with high-throughput methodology to collect large-scale and high-quality solubility data. We demonstrate the potential utility and applicability of this high-throughput process by measuring the aqueous and non-aqueous solubilities of redox-active materials and studying the effect of additives on their solubilities for both aqueous and non-aqueous redox flow battery applications. A redox flow battery based on our optimized negative electrolyte formulation and a ferrocyanide-positive electrolyte offers highly stable performance over 18 days (>100 cycles) with consistent capacity and a 24% boost in energy density.

25 ENERGY STORAGE↗