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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Polyethylene Glycol Surface Modification and Polythiophene Side-Chain Chemistry: A Combined Strategy toward High-Capacity Lithium-Ion Battery Anodes

In the development of high-capacity lithium-ion batteries (LIBs), the combined optimization of active material interfaces and polymer binder chemistry plays a critical role in improving electrode performance and longevity. This work explores a dual design strategy incorporating polyethylene glycol (PEG) surface modification and carboxylated polythiophene side-chain tailoring to enhance the electrochemical behavior of magnetite (Fe 3 O 4 )-based anodes. PEG is employed to improve interfacial stability, while carboxylated polythiophene binders with varying alkyl side-chain lengths─poly[3-(potassium-4-butanoate)thiophene-2,5-diyl] (P3KBT), poly[3-(potassium-5-pentanoate)thiophene-2,5-diyl] (P3KPT), and poly[3-(potassium-6-hexanoate)thiophene-2,5-diyl] (P3KHT)─are used to modulate molecular interactions and ion transport. Among these three analogs, the PEG–Fe 3 O 4 –P3KHT electrode exhibits superior ion-transfer kinetics, the highest capacity retention, and the lowest charge-transfer resistance after extended cycling. Compared to their non-PEG analogs, PEG-coated electrodes demonstrate enhanced structural integrity and electrochemical behavior, emphasizing the synergistic effects of surface modification and side-chain chemistry. These findings highlight the importance of interfacial interactions and molecular design in achieving robust and high-performance composite anodes for next-generation LIBs.

Fe3O4↗
DOE OSTI2026

Structured for success: conjugated polymer binders with tailored composition and architecture for lithium-ion batteries

Conjugated polymer binders are replacing conventional binders in lithium-ion batteries. Herein, we examine how molecular engineering and hierarchical nanostructuring govern binder functionality and electrochemical performance. Lithium-ion batteries (LIBs) are the leading energy storage technology, yet enhancing their energy density and cycle life remains critical. Significant progress has been made in high-capacity anodes and high-voltage cathodes, but their performance is hindered by electrode degradation, where it is related to the behaviors of binders at the surface and interface. Conventional non-conductive binders like poly(vinylidene difluoride) (PVDF), combined with conductive additives, often fail to maintain electrical pathways under repeated volume changes. Alternatively, conjugated polymer binders have emerged as a superior alternative, simultaneously offering intrinsic conductivity, mechanical flexibility, and strong adhesion through π-conjugated backbones and functional groups. Their tunable molecular structure enables efficient electron/ion transport while mitigating electrode cracking. Additionally, the development of hierarchically ordered nanostructures in conjugated polymer binder can further enhance their electrochemical performance. This review examines the design principles of conjugated polymer binders, focusing on molecular engineering and nanostructural control to optimize their performance in high-loading electrodes, such as silicon-based anodes. By addressing key challenges in binder functionality, these advanced materials pave the way for next-generation high-energy-density LIBs.

Jin, Xiuyu↗
DOE OSTI2025

Understanding LIB Battery Electrodes Through Classical Electrochemical Interface Theory

Classical models of the electrochemical interface can be applied to complex and dynamic electrodes to understand important mechanisms that are relevant to device-level phenomena like calendar aging or cycle life. Here, we show that negative alloy electrodes with wide electrochemical windows cannot be assumed to have static interfaces throughout all states of charge. Under high states of charge, the interface -including the solid electrolyte interphase - has characteristics that resemble a highly polarized electrode far from the point of zero charge. Under these conditions, the interface can be understood through the Helmholtz model. At lower states of charge, the interface capacitance decreases and the space charge layer length increases. This transformation resembles a metal electrode approaching the point of zero charge which is understood through the Gouy-Chapman-Stern-Grahame model of the electrochemical interface. This transformation happens at both silicon and carbon-coated silicon interfaces. From voltage-limited cycling experiments, in the limit of the diffuse double layer, the silicon electrode impedance rises significantly in the first few cycles. This rise is related to the continuous electrochemical reduction of electrolyte components from an interface that is not electronically screened from the electrolyte. In other words, an electrode interface for batteries should resemble a 'Helmholtz-like' structure.

anode↗
DOE OSTI2024

Reactive Fe anode for electrolytic reduction of solid metal oxide in molten LiCl-Li 2 O

Iron metal was investigated for use as a consumable anode for electrolytic reduction of solid metal oxides in molten LiCl-Li 2 O (2.0 - 2.4 wt%). Tests were performed where the potential of Fe anodes was increased incrementally from 0.1 to 1.0 V (vs Ni/NiO). Oxide formation on the anode started at a potential of 0.4 V and was identified as FeO via X-ray diffraction. In the absence of a pre-formed oxide layer, severe attack of the anode started at a potential of 0.7 V and was accompanied by an increase in Fe concentration in the salt. When an oxide layer was allowed to form on the anode, the Fe concentration did not increase in the salt. O 2 was detected in the headspace gas at an anode potential of 1.0 V only when an oxide layer was present on the anode. Finally, the results of this study support the idea that an inexpensive sacrificial anode could be an ideal replacement for expensive Pt that is currently widely used for this process.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Using the Principals of Electrochemistry to Understand and Overcome the Complicated Degradation Mechanisms of Silicon Anodes in Lithium-Ion Batteries [Slides]

Battery technology is the most significant problem facing widespread market adoption of battery electric vehicles (BEVs). The low energy density of state-of-the-art lithium-ion electrode materials leaves BEV owners and prospective buyers with lower ranges than a comparable internal combustion engine (ICE) vehicle, and vulnerable to a nascent fast charging network. Silicon has the potential to increase the anode energy density by nearly ten times compared to the incumbent material (graphite) and make BEVs a more competitive transportation option. However, lithiated silicon is extremely reactive towards components of the electrolyte and forms a heterogeneous, complicated, and dynamic solid at its surface known as the solid electrolyte interphase (SEI). Ideally, the SEI would passivate the silicon surface, but continuous chemical degradation persists even when the battery is not operating. This reactivity reduces silicon anode lifetimes well below the necessary standards for BEVs. The NREL-led Silicon Consortium Project is dedicated to understanding and solving these mechanisms of degradation. Here, I will discuss an electrochemical method that provides deep insights into the silicon interface during battery operation. I will link these observations to fundamental electrochemical principals and how they translate into actionable strategies that extend the lifetime of silicon anodes.

25 ENERGY STORAGE↗
DOE OSTI2025

Comparative Analysis via CFD Simulation on the Impact of Graphite Anode Morphologies on the Discharge of a Lithium-Ion Battery

The morphology of electrode materials plays a crucial role in determining the performance of lithium-ion batteries. Traditional computational models often simplify graphite flakes as uniformly sized spheres, which limits their predictive accuracy. In this study, we present a computational workflow that overcomes these limitations by incorporating a more realistic representation of graphite morphologies. This workflow is designed to be flexible and reproducible, enabling efficient evaluation of electrochemical performance across diverse material structures. By exploring different graphite morphologies, our approach accelerates the optimization of material preparation techniques and processing conditions. Our findings reveal that incorporating greater morphological complexity leads to significant deviations from classical model predictions. Instead, our refined model offers a more accurate representation of battery discharge behavior, closely aligning with experimental data. This improvement underscores the importance of detailed morphological descriptions in advancing battery design and performance assessments. To promote accessibility and reproducibility, we provide the developed code for seamless integration with the COMSOL API, allowing researchers to implement and adapt it easily. This computational framework serves as a valuable tool for investigating the impact of graphite morphology on battery performance, bridging the gap between theoretical modeling and experimental validation to enhance lithium-ion battery technology.

25 ENERGY STORAGE↗
DOE OSTI2024

Alkali‐Ion‐Assisted Activation of ε‐VOPO 4 as a Cathode Material for Mg‐Ion Batteries

Abstract Rechargeable multivalent‐ion batteries are attractive alternatives to Li‐ion batteries to mitigate their issues with metal resources and metal anodes. However, many challenges remain before they can be practically used due to the low solid‐state mobility of multivalent ions. In this study, a promising material identified by high‐throughput computational screening is investigated, ε‐VOPO 4 , as a Mg cathode. The experimental and computational evaluation of ε‐VOPO 4 suggests that it may provide an energy density of >200 Wh kg −1 based on the average voltage of a complete cycle, significantly more than that of well‐known Chevrel compounds. Furthermore, this study finds that Mg‐ion diffusion can be enhanced by co‐intercalation of Li or Na, pointing at interesting correlation dynamics of slow and fast ions.

25 ENERGY STORAGE↗
DOE OSTI2025

Microstructure Scale Lithium-Ion Battery Modeling: Part II. On In-Plane Heterogeneities and the Mechanisms that Regulate Them

Li-ion batteries performance and degradation are typically modeled at the macroscopic scale, that is neglecting in-plane heterogeneities that can arise from non-uniform electrode microstructures. Herein, a microstructure scale electrochemical model is used to quantify the impact of microstructure heterogeneity on cell performance during fast charging. The model predicts the electrolyte and solid concentration in-plane standard deviation can reach, respectively, ≈200 mol·m −3 and 6–7 kmol·m −3 locally. Further, the intercalation current density in-plane relative standard deviation can reach extremely high values, around 100% in the cathode and well above 100% in the anode graphite. These denote highly non-uniform lithiation rates and material utilization within each slice of the microstructure along the cell thickness. Non-uniform curvatures, at the particle scale (surface roughness) and between particles (size distribution), were found to initiate these in-plane heterogeneities, while an OCP-induced mechanism subsequently regulates them. The present model provides new insights into small length scale heterogeneity impact on battery performance not available with standard macro-scale/P2D modeling.

25 ENERGY STORAGE↗
DOE OSTI2026

Electrochemical Nutrient Recovery for the Food–Energy–Water Nexus at Municipal Wastewater Facilities: Multivariate Analyses of Seasonal Sampling and Reactor Performance

Digester-equipped municipal wastewater facilities generate recycle streams with high nutrient loads that increase energy consumption and can cause environmental pollution. The reduction of these loads through electrochemical nutrient recovery (ENR) could enhance the food–energy–water nexus by producing fertilizer (struvite). This study investigated the recovery process through a 1 year sampling of recycle streams and the implementation of nutrient recovery. Time series analyses showed that P (as orthophosphate) concentration was time-variant in digester effluent streams, while N (as ammonia) concentration was time-variant in only the aerobic system. Furthermore, these two nutrient concentrations did not correlate in any of the recycle streams. Subsequent multivariate screening analyses identified anode type, NH 4 + concentration, cathodic potential, P concentration, and temperature as most significant for ENR. Finally, the optimum conditions of cathodic potential, anode area-to-volume ratio, and temperature applied to a real recycle stream resulted in 95% P recovery with 0.03 kWh/kg P. This energy consumption is significantly lower than process energy for conventional P fertilizers (1.1 kWh/kg P) and chemical recovery processes at scale (1.7–12.9 kWh/kg P). Overall, this study recommended specific process controls for nutrient recovery, expanded the variables evaluated for ENR, and demonstrated the ability to significantly impact energy demand associated with P-based fertilizers.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dissolution Flowsheet for Non-Aluminum Spent Nuclear Fuel Campaign 1

As part of the Accelerated Basin De-inventory (ABD) program, H Canyon plans to dissolve non-aluminum spent nuclear fuel (NASNF) in the 6.3D electrolytic dissolver. NASNF Campaign 1 plans to electrolytically dissolve 68 bundles of fuel assemblies from the Carolinas-Virginia Tube Reactor (CVTR), Heavy Water Components Test Reactor (HWCTR), and Experimental Boiling Water Reactor (EBWR). The fuel assemblies are intact Zircaloy or stainless steel (SS) clad UO 2 rods, tubes, and plates. The H Canyon electrolytic dissolver previously dissolved a variety of UO 2 core fuel types in SS, Zircaloy, Nichrome, or Incoloy cladding from 1969 to 1980. The objective of this study was to identify flowsheet conditions through literature review and laboratory experimentation to safely dissolve NASNF Campaign 1 bundles in the H Canyon electrolytic dissolver. Bench-scale electrolytic dissolution tests were performed to demonstrate a flowsheet for NASNF Campaign 1 bundles. The outer bundles are composed of SS or Al alloy, Al 6061-T6, and contain intact Zircaloy or SS clad UO 2 fuel assemblies. The key objectives of these tests were to determine bounding dissolver chemistries and the sparge requirement to ensure H 2 concentration remain less than 60 vol % of the lower flammability limit (LFL) during dissolution. The impact of HNO 3 concentration and the addition of fluoride on the dissolution efficiency of Zircaloy, 304L SS, Al 6061-T6, and Inconel 625 were examined. While SS, Al, and Inconel 625 readily dissolve utilizing electrolytic dissolution, Zircaloy disintegrated anodically; the surface of Zircaloy oxidized and the oxide layer spalled off and settled at the bottom of the dissolver as an insoluble material. The black flakes were identified as ZrO 2 and 85% of the Zr processed was converted to black ZrO 2 flakes when Zr was anodically disintegrated in 9.5 M HNO 3 .

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Carbon Ore-Derived Critical Materials for Clean Energy Technologies

Conference presentation at American Institute of Chemical Engineers (AIChE) Annual Meeting, San Diego, California, October 27–31, 2024. Trends in the manufacture of electric vehicles that use graphite-based LIBs are rising steeply in the United States and globally, but the U.S. domestic supply chains for graphite, the largest component in an LIB by mass, is severely limited and faces complicated geopolitical dynamics with foreign sources. Consequently, the United States has designated graphite as a critical mineral to focus attention and resources to develop technologies to meet the challenge of limited domestic graphite supply chains. Results obtained so far based on the UCOP process have successfully validated the technology at the laboratory scale, with the produced graphite material showing up to 95% degree of graphitization, high carbon purity of ~99.98%, residual ash content of ≤0.02%, negligible moisture, low trace elements, and high electrochemical stability. These results suggest that the emerging UCOP technology is a promising approach to effectively synthesize high-quality graphite from abundant coal and coal waste resources in the United States to create a sustainable domestic critical graphite supply chain. A brief description of the status of UCOP process development and representative results will be presented.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2024

Carbon Ores-Derived Critical Materials for Clean Energy Technology Applications

Presented at the 48th International Technical Conference on Clean Energy (Clearwater Clean Energy Conference), Clearwater, Florida, June 16-19, 2024. This presentation describes the Energy & Environmental Research Center’s development of the Upgraded Carbon Ores-to-Products (UCOP) technology to produce high‑quality graphite and other critical materials from coal and coal wastes for clean energy applications such as batteries and electrodes. It outlines the technical approach, including feedstock cleaning, controlled heat treatment, and graphitization, and presents results demonstrating high graphite purity, novel microstructures, and competitive performance relative to commercial graphite. The work highlights the potential for lower environmental impact and domestic supply chains for critical materials amid increasing global demand and supply‑chain constraints.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Coal-Tar-Pitch to Battery-Grade Graphite

Presentation for Domestic Production of Synthetic Graphite Roundtable, University of Kentucky Center for Applied Energy Research (CAER), Lexington, Kentucky.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

One-step atmospheric microplasma synthesis of an NMC-type lithium-ion battery cathode

The manufacture of battery cathode materials is the most energy-intensive step in the production of commercial lithium-ion batteries; specifically, the synthesis of the widely used transition metal oxide cathodes can require tens of hours at temperatures exceeding 700 °C. Attempts to limit the reaction time and energy required to form crystalline cathode materials often still include a heating or calcination step. This communication aims to highlight a nascent yet novel synthesis route: a one-step atmospheric microplasma process for synthesizing cathode particles in less than one second. The hollow-tube reactor employed produces crystalline particles measuring 0.1–3 μm in diameter, displays narrow XRD peaks corresponding to the 003, 104, and 101 planes, and exhibits anodic redox behavior at 3.75 V vs. lithium—characteristic of transition-metal oxide cathode materials—all without requiring an additional calcination step.

25 ENERGY STORAGE↗
DOE OSTI2024

Anode Upcycling via Tailored Solvent Treatment

To achieve a truly closed-loop direct recycling process for lithium-ion batteries, all component materials must be recovered. To date, direct recycling method development has primarily focused on the high-value transition-metal cathode materials, while the inherently lower-value graphite has been challenging to recover in a cost-effective manner. However, end-of-life graphite contains a unique engineered value due to the presence of the solid electrolyte interphase (SEI). Growth of the SEI during the cell's active lifetime stabilizes the electronically reactive graphite surface through an irreversible consumption of Li, and thus necessitates both excess lithiation of the cathode and a costly and time-intensive formation procedure during manufacturing. An optimized pre-formed SEI that capitalizes on existing SEI components from end-of-life batteries has the potential to significantly reduce cathode lithiation requirements and eliminate the critical bottleneck of formation cycling during cell remanufacturing. Further, retaining Li at the anode obviates the need for a separate Li leaching and recovery step, improving the overall efficiency of the direct recycling line. In this work, we present a novel approach to "upcycling" spent graphite through use of tailored chemical treatment to remove adverse (i.e., highly resistive and/or poorly passivating) SEI species while retaining beneficially passivating components. We have explored a rational set of solvents spanning a range of polarity, proticity, and molecular size to evaluate structure-property-performance relationships between applied solvent(s), removed and remaining SEI species, and electrochemical response of the resulting graphite product. Further, we have developed and optimized a robust and holistic analysis procedure that couples symmetric-cell electrochemical testing, multi-modal materials characterization, and advanced electrochemical modeling. These analysis results inform a set of correlative metrics for graphite performance relative to both solvent properties and upcycled SEI composition. We demonstrate effective tunability in the residual SEI composition by varying solvent identity and concentration, and report on several promising solvent systems that achieve comparable or performance to pristine graphite.

anode recycling↗
DOE OSTI2026

Scalable Upcycling of Spent Lithium-Ion Battery Anodic Graphite to Electronic-Grade Graphene

Recycling processes for lithium-ion batteries (LIBs) are imperative to support the sustainable growth of global energy storage systems. This study introduces a scalable method for the upcycling of spent graphite anodes from LIBs to produce electronic-grade graphene nanoplatelets. In addition to comprehensive materials characterization, the electronic quality of the upcycled graphene is demonstrated by formulating it into a screen printing ink that achieves high-resolution patterning and thin-film electrical conductivity exceeding 104 S m−1. This screen printing ink is also used to print planar micro-supercapacitors with exceptional areal capacitance (1.78 mF cm−2), areal energy density (0.247 µWh cm−2), and cycling stability (> 10 000 cycles). Life cycle assessment (LCA) and techno-economic analysis (TEA) highlight the environmental benefits and cost reductions attainable through upcycling of graphite from LIBs. By capturing economic value from spent LIBs, this work fosters a sustainable battery supply chain and provides an abundant and geographically distributed raw material for electronic-grade graphene.

energy storage↗