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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Tetrahedral Tilting and Lithium‐Ion Transport in Halide Argyrodites Prepared by Rapid, Microwave‐Assisted Synthesis

Abstract This study demonstrates a rapid, dry, microwave‐assisted (MW) synthesis method that enables preparation of halide argyrodites ( , , ) in less than 20 min. The structures and ion transport properties of the resulting materials are compared with those synthesized by conventional solid‐state synthesis methods. The microwave‐assisted method leads to increased site disorder and elevated Arrhenius prefactors (), which lead to an order of magnitude improvement in the 30 ionic conductivity of MW‐. X‐ray pair distribution function analysis (XPDF) reveals significant rotational disorder of the units, which is impacted by the synthesis method, choice of halide, and presence of / site disorder. These rotational displacements are strongly correlated with ion transport, specifically and entropy of migration (). Overall, this study demonstrates a rapid synthesis route for preparing high‐quality halide argyrodite solid‐state electrolytes in less than 20 min, and further unravels atomistic insights into the interplay of structural disorder, rotational dynamics, and ion transport mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Coal-derived graphene foam and micron-sized silicon composite anodes for lithium-ion batteries

Silicon-based materials demonstrate significant potential as lithium-ion batteries (LIBs) anode, but their expansion and degradation present engineering design challenges for commercial application. In this study, a porous three-dimensional (3D) graphene and micron-sized silicon composite anode (Si@G foam) was synthesized using humic acid (HA) derived from coal as a graphene precursor. In-situ formation of graphene structure through reducing HA was confirmed by Raman spectra. The reduced HA (rHA) shows similar electrical conductivity compared to the commercial conductive carbon. SEM images depict a 3D skeleton of coal-derived graphene, with silicon particles distributed on the 3D graphene foam's internal surface. The Si@G composite-anode displays a good reversible capacity of ~656 mAh/g at a current density of 50 mA/g, as well as a high-rate capability of ~433 mAh/g at a current density of 800 mA/g, and outstanding cycling stability –89.8% capacity retention after 300 cycles, which is significantly higher than that of other foam structures. During lithiation and de-lithiation, the graphene foam serves as a matrix of electrical conductors and a volume expansion support for silicon. This 3D graphene network will be beneficial for developing advanced silicon-based anodes for high-performance LIBs.

25 ENERGY STORAGE↗
DOE OSTI2020

Underpotential lithium plating on graphite anodes caused by temperature heterogeneity

Rechargeability and operational safety of commercial lithium (Li)-ion batteries demand further improvement. Plating of metallic Li on graphite anodes is a critical reason for Li-ion battery capacity decay and short circuit. It is generally believed that Li plating is caused by the slow kinetics of graphite intercalation, but in this paper, we demonstrate that thermodynamics also serves a crucial role. We show that a nonuniform temperature distribution within the battery can make local plating of Li above 0 V vs. Li 0 /Li + (room temperature) thermodynamically favorable. This phenomenon is caused by temperature-dependent shifts of the equilibrium potential of Li 0 /Li + . Supported by simulation results, we confirm the likelihood of this failure mechanism during commercial Li-ion battery operation, including both slow and fast charging conditions. This work furthers the understanding of nonuniform Li plating and will inspire future studies to prolong the cycling lifetime of Li-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

Critical Minerals and Materials Matchmaker-CM3

This is the Critical Minerals and Materials Matchmaker (CM3) survey form. CM3 is an online information resource created to help connect users across the critical minerals and materials supply chain. The survey is designed to allow organizations to self-identify their critical minerals and materials-aligned activities and interests, and an interactive map that displays those on-going activities in a dynamic way. To include your critical minerals management activity or activities in CM3, please open and fill out the Critical Minerals and Materials Survey. If your organization has many ongoing or planned activities that would be onerous to enter in the form, or if your activities are difficult to geolocate (such as a transport network), please email the team at edxspatial@netl.doe.gov. This initiative is aligned with the approach of DOE’s H2 Matchmaker and Carbon Matchmaker. Read more information on H2 Matchmaker and Carbon Matchmaker. Below are some questions to help understand if you should fill out the CM3 survey: Does your company work with elements such as lithium, cobalt, copper, graphite, nickel, rare earth minerals, or platinum group metals? Does your organization have research and development activities related to critical materials or their supply chains? Does your company currently work in the critical minerals or materials supply chain? Do you have prospective work in critical minerals or materials in the next 5 years? Does your company mine, process, refine or distribute critical minerals or materials? Do you want to network with other facilities or organizations working in the same areas? Are you curious about the critical mineral and material activity in your surrounding area? Are you interested in aligning your potential needs across the supply chain to different geographic areas within the U.S? For more information, please see the CM3 website (https://www.energy.gov/fecm/articles/critical-minerals-materials-matchmaker-cm3) or email our team at edxspatial@netl.doe.gov.

CM3↗
DOE OSTI2021

MHD flow in liquid metal blankets: Major design issues, MHD guidelines and numerical analysis

The design of breeding blankets represents the major challenge for fusion reactor engineering because of performance requirements and severe operating conditions in terms of heat load and neutron flux. Liquid metal alloys such as lead-lithium, due to their lithium content, can be used to breed tritium, one of the plasma fuel components, and owing to their high thermal conductivity, they may serve as coolants. On the other hand, there are technical issues related to the fact that the liquid metals are electrically conducting and interact with the plasma-confining magnetic field. Induced electric currents and generated electromagnetic forces affect velocity and pressure distribution in the blankets. Magnetohydrodynamic (MHD) flows for fusion applications have been often investigated in simplified geometries, such as pipes, ducts, bends, with focus on their fundamental features. These analyses are essential, since results remain valid as background for the development of blanket designs, even when a concept is dismissed. However, the conceptual study of fusion blankets requires to take into account the global multiple effects, that arise when the full system is considered. Progress made in fusion-related MHD research results from combined numerical and experimental activities. In this paper we review and summarize features of 2D and 3D MHD flows that are typical in liquid metal blankets, together with available correlations for MHD pressure losses. This knowledge can provide simple design MHD guidelines that support a preliminary estimate of MHD effects in a blanket concept, in terms of pressure drop and flow distribution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Local structure and ion storage properties of vanadate cathode materials regulated by the pre-alkalization

Aqueous Zn-ion batteries using mild acidic electrolytes utilizing a Zn 2+ /H + dual-ion storage mechanism have shown great potential in achieving high energy density comparable to non-aqueous lithium-ion batteries. Here, this study reveals that hydrated alkali-ions regulate the formation of alkali-intercalated vanadate layered compounds. Among various vanadate materials, lithium-intercalated vanadate has the largest interlayer spacing and most disordered local structure, exhibiting the largest storage capacity of 308 mA h g –1 at 0.05 A g –1 for Zn 2+ /H + dual-ion storage and improved charge transfer and transport kinetics and cycling performance, evidenced by in situ X-ray diffraction and ex situ X-ray total scattering and pair distribution function analysis. Our study provides new insight into designing layered vanadate materials for high-capacity aqueous batteries.

25 ENERGY STORAGE↗
DOE OSTI2026

Atomic-Scale Imaging of Lithium Vacancies in a Battery Cathode by Multislice Electron Ptychography

Atomic-resolution imaging of battery materials is critical for identification of local defects and structural variations, which are tied to battery performance. However, since battery materials are, by design, optimized to allow ion motion in response to an applied electric field, they are also very sensitive to radiation damage by an electron beam. Image resolution is therefore severely constrained by the dose applied. Here, we show that multislice electron ptychography (MEP) can provide sub-ångström lateral resolution images of both light and heavy elements of a Li-ion battery cathode, along with nanometer-scale depth information and greater dose efficiency than conventional electron microscopy methods. Using the depth-sectioning capability of MEP, we have been able to obtain direct visualizations of Li vacancy clusters, atom column by atom column, in Li x Ni 0.33 Mn 0.33 Co 0.33 O 2 (NMC111) cathodes. This capability to track Li distributions will be valuable in understanding, informing, and optimizing electrode material design for ion storage and transfer.

batteries↗
DOE OSTI2023

Improving Cycling Performance of Anode-Free Lithium Batteries by Pressure and Voltage Control

The anode-free lithium (Li) batteries (AFLBs) have great potential to provide higher energy density than most other batteries. However, the performance of AFLBs is very sensitive to pressure and other operating parameters, especially for coin cells widely used in AFLB investigations. Therefore, optimizing cell assembly parameters and test protocol is critical to get reliable and comparable results in this field. In this work, the operating voltage range of AFLBs using a localized high concentration electrolyte has been optimized. The morphology of the deposited Li in AFLBs is much more indicting to the pressure than other type of batteries due to the absence of anode active material (i.e. Li) as a pressure cushion layer in the as prepared cells. With an optimized cycling protocol, a thin layer of uniform nucleation sites can be formed in the initial cycle which will facilitate smooth Li desposition/stripping in the subsequent cycles of AFLBs. The solid electrolyte interphase layer formed under optimized pressure and uniform pressure distribution exhibits a good mechanical stability even after long-term cycling. In conclusion, with an optimized cell configuration, the internal pressure in the coin cells has been optimized to improve the cycling performance of AFLBs (Cu||NMC811) with 72% of capacity retention in 100 cycles.

25 ENERGY STORAGE↗
DOE OSTI2024

Targeted Rare Earth Element Extraction from Mine Drainage Treatment Solids Informed by Advanced Characterization

In support of a clean energy transition in the U.S., National Energy Technology Laboratory (NETL) has collaborated with staff at Hedin Environmental and students at the University of Pittsburgh to characterize critical mineral content and recovery potential from acid mine drainage treatment solids (AMD solids). AMD solids in Appalachia are an unconventional feedstock of rare earth elements (REEs), with potential of suppling 1,102 tons REE/year. To inform recovery efforts, select AMD solids were examined using synchrotron microprobe analysis in conjunction with USGS-developed geochemical modeling to indicate likely phases hosting critical minerals (REE, Co, Ni, etc.) and associated metals . More than 100 AMD solids were collected from 94 passive AMD treatment systems in Pennsylvania, where limestone aggregates are used for acidity neutralization. As pH increases, dissolved metals and critical minerals in AMD are attenuated as surface coatings on limestone. The collected AMD solids contained up to 2000 mg/kg REE, up to 13,000 mg/kg transition metals (Co, Ni, Zn) and up to 440 mg/kg Li. Regardless of the diverse chemical compositions from AMD solids (Al-rich, Mn-rich, or Al,Fe,Mn-rich), REEs were mostly associated with Al and Mn (hydr)oxides, while select heavy REEs (e.g., Gd, Dy) were co-localized with Fe (hydr)oxides. Co and Ni have different distribution zones, while both co-localized with Mn (hydr)oxides. Based on this characterization, NETL developed a patent-pending innovative step-leaching protocol, “Targeted Rare Earth Extraction (TREE)” to effectively recover up to 90% REE and 60% Co in separate steps. In addition, select post-TREE solid residuals (purified Al oxides, or Mn oxides) can be further developed into functional materials (e.g., lithium and CO2 sorbents) needed for green energy transition and carbon management. This characterization-informed approach as well as TREE processing from AMD solids can be used for other legacy wastes (e.g., coal ash, oil and gas drill cutting, mine tailings), and offers an opportunity to transform waste streams into environmental and economic assets that meet U.S. Department of Energy and U.S. Environmental Protection Agency goals.

characterization and extraction of rare earth elem↗
DOE OSTI2026

Passivation‐Induced Species Dynamics and Microstructural Evolution in Solid‐State Lithium–Sulfur Cathodes

Solid-state lithium–sulfur (SSLS) batteries offer high theoretical energy density, yet their practical viability is hindered by poor sulfur utilization and limited rechargeability. At the core of this challenge lies the passivating nature of Li 2 S, which restricts ionic and electronic transport, suppresses interfacial activity, and severely impedes the reversibility of electrochemical reactions. In this study, we elucidate the mechanistic origins of these limitations by resolving how charge and discharge species form, grow, and spatially evolve within the cathode microstructure under varied current densities and electrode compositions. By resolving the species distribution at the particle scale and coupling it with Raman spectroscopy and X-ray diffraction, we demonstrate how Li 2 S formation induces localized surface passivation that progressively limits electrochemical accessibility within the cathode microstructure. Sulfur utilization is found to be strongly governed by the interplay between sulfur loading, residual porosity, and interfacial architecture. High sulfur contents result in buried, electrochemically isolated domains due to poor solid electrolyte (SE) percolation, while low sulfur contents trigger SE degradation via parasitic reactions. The resulting sulfur-porosity maps delineate the mechanistic boundaries between reversible and transport-limited regimes, offering actionable design guidance for SSLS cathodes with enhanced sulfur utilization.

electrode microstructure↗
DOE OSTI2024

Mechanical and Electrochemical Implications of Drying Temperature on Lithium‐Ion Battery Electrodes

Abstract Lithium‐ion battery (LIB) electrodes are typically produced with n‐methyl‐2‐pyrrolidone, a toxic solvent that is a known carcinogen and reproductive hazard. Accordingly, aqueous processing has been an expanding area of research interest in the field of LIB manufacturing. Although aqueous processing has been widely successful in anode processing, serious challenges remain in processing the cathode. In this work, the drying mechanics of cathode processed with both solvents is investigated though implementation of a chemical‐engineering‐based model to better understand the utilization of heat provided by experimentally determining the heat and mass transfer coefficients. Electrochemical performance is also evaluated to determine the impact of drying temperature on cycling performance. Binder distribution is determined via various methods to confirm differences in binder homogeneity as a function of both solvent and drying temperature. Identified is the large difference in the efficiency in which the heat is used as well as an ideal drying temperature for both aqueous and non‐aqueous processed cathodes. Also identified is the increased sensitivity to processing temperature for aqueous processed electrodes compared to non‐aqueous processed counterparts, pointing to the possibility of tuned drying regimes which would capitalize on the potential cost savings of aqueous processing for cathodes.

25 ENERGY STORAGE↗
DOE OSTI2025

Operando Neutron Imaging of Lithium Flux and Gradient Cathode Design for Enhanced Kinetics in High‐Loading All‐Solid‐State Li─S Batteries

All-solid-state Li–sulfur batteries (ASSLSBs) are considered promising candidates for next-generation energy storage owing to their inherent safety, high energy density, and abundant sulfur resources. However, slow redox kinetics greatly limit sulfur utilization during solid-solid sulfur reactions, leading to significant challenges to achieve efficient performance in high-mass-loading ASSLSBs. Here, operando neutron image is employed to directly visualize, for the first time, that sluggish Li + transport kinetics and the uneven distribution of Li + during cathodic reactions are critical factors limiting sulfur conversion. To address this issue, gradient cathode architectures comprising three and five layers are designed, in which catholyte concentrations are strategically varied to optimize Li-ion flux and enhance ionic conductivity of the whole composite cathode electrode. Operando neutron imaging distinctly visualizes and confirms that three-layer gradient approach significantly enhances Li-ion mobility, resulting in more uniform redox reactions and greatly improved sulfur utilization compared to traditional non-gradient structures. Consequently, the three-layer gradient cathode achieves superior rate performance and reduced electrode polarization at high sulfur mass loadings of 4.5 and 6.0 mg cm −2 . Furthermore, the applicability and scalability of this design are demonstrated in a five-layer gradient cathode architecture, achieving an impressive discharge specific capacity increase from 656 mAh g −1 (three-layer gradient) to 1232 mAh g −1 at 1/20 C for ultra-high sulfur loading of 7.5 mg cm −2 . In conclusion, this innovative gradient cathode design offers substantial advancements in understanding and overcoming Li-ion transport limitations, paving the way toward practical, high-energy-density ASSLSBs.

25 ENERGY STORAGE↗
DOE OSTI2023

Engineering Functionalized 2D Metal-Organic Frameworks Nanosheets with Fast Li + Conduction for Advanced Solid Li Batteries

Solid-state batteries can ensure high energy density and safety in lithium metal batteries, while polymer electrolytes are plagued by slow ion kinetics and low selective transport of Li + . Metal-organic frameworks (MOFs) are proposed as emerging fillers for solid-state poly(ethylene oxide)(PEO) electrolytes, however, developing functionalized MOFs and understanding their roles on ion transfer has proven challenging. Herein, combining computational and experimental results, the functional group regulation in MOFs can effectively change surficial charge distribution and limit anion movement is revealed, providing a potential solution to these issues. Specifically, functionalized 2D MOF sheets are designed through molecular engineering to construct high-performance composite electrolytes, where the electron-donating effect of substituents in 2D-MOFs effectively limits the movement of ClO 4 - and promotes mechanical properties and ion migration numbers (0.36 up to 0.64) of PEO. As a result, Li/Li cells with composite electrolyte exhibit superior cyclability for 1000 h at a current density of 0.2 mA cm -2 . Meanwhile, the solid LiFePO 4 /Li battery delivers highly reversible capacities of 148.8 mAh g -1 after 200 cycles. In conclusion, these findings highlight a new approach for anion confinement through the use of functional group electronic effects, leading to enhanced ionic conductivity, and a feasible direction for high-performance solid-state batteries.

25 ENERGY STORAGE↗
DOE OSTI2026

Ultrafast Reactive Laser Sintering of Highly Conductive Garnet-Type LLZTO Solid Electrolytes

Rapid and scalable fabrication of garnet-type solid electrolytes remains a major challenge for the practical deployment of lithium metal batteries. Here, we report reactive laser sintering (RLS) as an ultrafast and potentially scalable strategy for fabricating garnet-type Li 6.4 La 3 Zr 1.4 Ta 0.6 O 12 (LLZTO) solid electrolytes. RLS of LLZTO enables simultaneous reaction and densification, achieving ∼95% relative density while minimizing lithium loss and suppressing secondary phase formation. Compared to conventional furnace sintering, RLS promotes enhanced grain growth and improved densification, leading to improved ionic conductivity (0.36 ± 0.08 mS cm −1 ) while maintaining comparable activation energies for Li + transport. Structural characterization by X-ray diffraction (XRD), Raman spectroscopy, and solid-state 6 Li/ 7 Li NMR confirms the formation of cubic garnet LLZTO with homogeneous microscale elemental distribution. In addition, nanoindentation measurements demonstrate that RLS preserves the mechanical properties of the garnet framework despite ultrafast localized thermal processing. By integrating simultaneous reaction and densification with tunable microstructural control, reactive laser sintering provides a promising manufacturing pathway for high-performance garnet solid electrolytes toward next-generation solid-state batteries.

CO2 laser↗
DOE OSTI2025

Amorphous zinc–molybdenum–sulfide chalcogel as a long-cycle, high-capacity electrode for lithium-ion batteries

The inherent limitations of intercalation-based electrodes in lithium-ion batteries have prompted the search for alternative materials with higher specific capacities and robust electrochemical stability. Sulfur-based electrodes, despite their high theoretical capacities (1672 mAh g −1 ), typically suffer from poor cycling performance. In this work, zinc molybdenum polysulfide (Zn x Mo 3 S 13 , 0.5 ≤ x), an amorphous semiconductor chalcogel, exhibits high specific capacity and excellent cycling stability. Synchrotron X-ray pair distribution function and extended X-ray absorption fine structure analyses reveal a short-range atomic structure comprising Mo–Mo, M–S (M = Mo, Zn), and S–S bonding motifs. The coordination environment of Mo and S closely resembles that of Mo 3 S 13 clusters, interconnected via S–S bridges and Zn 2+ cations. The Li/Zn x Mo 3 S 13 cell delivers an initial discharge capacity of 844 mAh g −1 at C/3, and retains 386.2 mAh g −1 after 1000 cycles with an average coulombic efficiency of 99.99%. The distribution of relaxation times analysis confirms the formation of a stable solid electrolyte interphase, which underpins the cell's long-term stability. In conclusion, this outstanding performance is attributed to the synergistic effects of the chalcogel's unique amorphous framework, semiconductive character, Zn-mediated polysulfide anchoring, and structural resilience, positioning Zn x Mo 3 S 13 chalcogel among the most durable pure metal sulfide cathodes reported for next-generation LIBs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Computational and experimental analysis of structural and Thermophysical properties of LiX-KX (X = chloride, iodide, or bromide) molten salts

Molten salts containing lithium (Li) and potassium (K) halides, including chlorides (Cl), bromides (Br), and iodides (I), are pivotal in advanced technological applications including nuclear reactor technologies, thermal batteries, and industrial pyrochemical processes. Despite their significance, the availability of the temperature-dependent structural and thermophysical properties of these molten salts remain scarce. Here, this study addresses this knowledge gap by predicting and measuring the key properties such as coordination number, radial distribution function, density, heat capacity, and volumetric thermal expansion of molten LiI-KI, LiBr-KBr and LiCl-KCl eutectic mixtures. Utilizing ab initio molecular dynamics (AIMD) simulations, we predict these properties of LiX-KX (X=Br,I, Cl) across various temperatures, with chlorides as a benchmark. Experimental measurements using Archimedes methods and Differential Scanning Calorimetry validate the densities and heat capacities of these molten salts. Our comprehensive analysis of the structural and thermophysical properties provides critical insights into the behavior of these molten salts at various temperatures, enhancing the understanding necessary for their application in advanced technologies.

36 - MATERIALS SCIENCE↗
DOE OSTI2023

Neural Network Enhanced RKPM for Electrochemical-Mechanical Coupled Damage Modeling of Energy Storage Materials

Energy storage materials undergo significant charge cycling, which makes understanding their reliability and durability fundamental in predicting performance and service life. Strong electrochemical-mechanical coupling and highly anisotropic material properties contribute to the formation and propagation of micro-cracking, largely along material interfaces and grain boundaries. For Li-ion batteries, for example, lithium moving between electrodes during charging and discharging process causes expansion and contraction of grains, and the strongly anisotropic and nonlinearly [Li]-dependent grain material properties can cause grains to expand into and contract away from each other, leading to chemo-mechanical cracking. In the first part of this work, a RKPM based computational framework for solving the coupled solid-phase lithium conservation with Fickian diffusion and the lithium concentration dependent anisotropic mechanical problem subjected to a highly nonlinear Butler-Volmer boundary condition is introduced. The choice of RKPM completeness conditions for lithium concentration and mechanical deformation fields, and the variational consistency condition for the domain integration of the coupled problem is first determined. In the second part of this work, a neural network-enhanced reproducing kernel particle method (NN-RKPM) [1] is leveraged to accurately capture damage and crack propagation throughout the material, by learning the location, orientation, and sharpness of discontinuity while allowing for a coarser nodal distribution than that is necessary for capturing sharp solution transitions using traditional mesh-based methods. NN-RKPM is used to inform how crack opening and closure in turn affect the coupled chemical equations and material microstructure.

damage modeling↗
DOE OSTI2021

Stable Solid Electrolyte Interphase Layer Formed by Electrochemical Pretreatment of Gel Polymer Coating on Li Metal Anode for Lithium–Oxygen Batteries

Lithium (Li)-oxygen (O2) batteries (LOBs) exhibit the highest theoretical specific energy density among candidates of the next-generation energy storage systems, but the instability of Li metal anode (LMA), air electrode, and electrolyte largely limit the practical energy density of these batteries. Herein, we report an effective method to protect LMA against side reactions between LMA and crossover contaminants such as highly reactive oxygen moieties. A solid electrolyte interphase (SEI) layer rich in inorganic components was formed on a LMA coated with polyethylene oxide thin-film through an in-situ electrochemical pre-charging step under oxygen atmosphere. This uniformly distributed stiff SEI layer interacted with flexible polymer matrix and formed a submicron-sized gel-like polymer layer. This polymer supported SEI layer leads to much longer cycle life (130 vs. 65 cycles) as compared to those of pristine cell under the same testing conditions (1.0 mAh cm-2 at 0.2 mA cm-2 in the voltage range of 2 to 5 V without any catalysts). It is also very effective during low voltage (2 to 4.5 V) cycling with a redox mediator (0.1 and 0.15M (2,2,6,6-tetramethylpiperidin-1-yl) oxidanyl). Therefore, this approach can be used to stabilize LMA/electrolytes interphase and improve the cycle life of rechargeable LOBs.

lithium-oxygen batteries, lithium metal anodes, ar↗