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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Defect-free-induced Na + disordering in electrode materials

For reaching high-performance of electrode materials, it is generally believed that understanding the structure evolution and heterogeneous alignment effect is the key. Presently, a very simple and universally applicable self-healing method is investigated to prepare defect-free Prussian blue analogs (PBAs) that reach their theoretical capacity as cathode materials for sodium-ion batteries (SIBs). For direct imaging of the local structure and the dynamic process at the atomic scale, we deliver a fast ion-conductive nickel-based PBA that enables rapid Na + extraction/insertion within 3 minutes and a capacity retention of nearly 100% over 4000 cycles. This guest-ion disordered and quasi-zero-strain nonequilibrium solid–solution reaction mechanism provides an effective guarantee for realizing long-cycle life and high-rate capability electrode materials that operate via reversible two-phase transition reaction. Unconventional materials and mechanisms that enable reversible insertion/extraction of ions in low-cost metal–organic frameworks (MOFs) within minutes have implications for fast-charging devices, grid-scale energy storage applications, material discovery, and tailored modification.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Direct Air Reactive Capture and Conversion for Utility-Scale Energy Storage (Final Report)

This final report for FEW0277 summarizes the work performed over the project performance period of October 2021 – March 2025. This project was funded under the “Reactive Capture and Conversion R&D” lab call released in FY2021. The goal of the project was to develop dual-function materials and process for capturing CO 2 from the atmosphere and converting it into CH 4 . The work was organized into four parallel tracks in 1) direct air capture materials synthesis and characterization, 2) catalysts for CO 2 conversion, 3) mechanistic investigations via ab initio simulations, and 4) process modeling, technoeconomic analysis, and lifecycle assessment. The project was split into two budget periods. The first budget period focused on development of amine-based materials, due to their known performance for CO 2 direct air capture and their potential to act synergistically with metal catalysts to enable a low-temperature methanation pathway. The second budget period focused on development of alkali-based materials and a simulated-moving-bed process for high conversion catalytic reduction of captured CO 2 to CH 4 . All project milestones were completed during the project performance period and are summarized in this report. Our work resulted in publication of eight peer-reviewed manuscripts, one patent application, and numerous presentations given at domestic and international conferences and invited academic department seminars.

03 NATURAL GAS↗
DOE OSTI2023

Design of Atomic Ordering in Mo 2 Nb 2 C 3 T x MXenes for Hydrogen Evolution Electrocatalysis

The need for novel materials for energy storage and generation calls for chemical control at the atomic scale in nanomaterials. Ordered double-transition-metal MXenes expanded the chemical diversity of the family of atomically layered 2D materials since their discovery in 2015. However, atomistic tunability of ordered MXenes to achieve ideal composition-property relationships has not been yet possible. In this study, we demonstrate the synthesis of Mo 2+α Nb 2-α AlC 3 MAX phases (0 ≤ α ≤ 0.3) and confirm the preferential ordering behavior of Mo and Nb in the outer and inner M layers, respectively, using density functional theory, Rietveld refinement, and electron microscopy methods. We also synthesize their 2D derivative Mo 2+α Nb 2-α C 3 T x MXenes and exemplify the effect of preferential ordering on their hydrogen evolution reaction electrocatalytic behavior. In conclusion, this study seeks to inspire further exploration of the ordered double-transition-metal MXene family and contribute composition-behavior tools toward application-driven design of 2D materials.

2D materials↗
DOE OSTI2020

Synthesis, modular composition, and electrochemical properties of lamellar iron sulfides

Transition metal chalcogenides with layered structures are promising materials for energy storage, catalysis, and electronics, among other areas. We have identified a new layered phase of iron sulfide containing interlayer solvated cations. We present an optimized synthesis for the Li + -containing material from an Fe(III) xanthate complex. Structure and composition data indicate the material consists of poorly-ordered iron sulfide layers separated by solvated cations. The lamellar spacing in these materials can be tuned by changing the identity of the cation. Furthermore, the lamellar spacing can also be reversibly tuned by the degree of solvation of the material. The material is electrically conductive and can serve as a pseudocapacitor with comparable performance to commercial materials such as MnO 2 . Finally, these materials also show promise as lithium or sodium ion battery cathodes with good capacity and reversibility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Structural and chemical evolution in layered oxide cathodes of lithium-ion batteries revealed by synchrotron techniques

Abstract Rechargeable battery technologies have revolutionized electronics, transportation and grid energy storage. Many materials are being researched for battery applications, with layered transition metal oxides (LTMO) the dominating cathode candidate with remarkable electrochemical performance. Yet, daunting challenges persist in the quest for further battery developments targeting lower cost, longer lifespan, improved energy density and enhanced safety. This is, in part, because of the intrinsic complexity of real-world batteries, featuring sophisticated interplay among microstructural, compositional and chemical heterogeneities, which has motivated tremendous research efforts using state-of-the-art analytical techniques. In this research field, synchrotron techniques have been identified as a suite of effective methods for advanced battery characterization in a non-destructive manner with sensitivities to the lattice, electronic and morphological structures. This article provides a holistic overview of cutting-edge developments in synchrotron-based research on LTMO battery cathode materials. We discuss the complexity and evolution of LTMO’s material properties upon battery operation and review recent synchrotron-based research works that address the frontier challenges and provide novel insights in this field. Finally, we formulate a perspective on future directions of synchrotron-based battery research, involving next-generation X-ray facilities and advanced computational developments.

25 ENERGY STORAGE↗
DOE OSTI2023

Utilizing Conjugated Imine Polymers to Stabilize Nanoparticle Silicon Anodes

Silicon anodes provide a compelling route towards delivering high-capacity lithium-ion batteries, however they are notoriously difficult to stabilize in conventional liquid electrolytes that are compatible with high performance cathodes. Furthermore, the drastic changes in volume that occur as silicon is lithiated and delithiated can lead to rapid cell failure and novel polymeric binders are known to help mitigate mechanical issues. We have recently developed a novel method to synthesize the conjugated polymer phenylmethylimine (polyPMI) using an imine metathesis reaction. We have demonstrated that this polymer can be used to stabilize silicon nanoparticles to produce a composite lithium-ion battery anode that is electrochemically stable for hundreds of lithiation and delithiation cycles with a Coulombic efficiency that is greater than 99.95% in a traditional carbonate liquid electrolyte. This work covers the structure and properties of polyPMI within the context of the unique mechanical and electrochemical requirements of nanoparticle silicon anodes. The electrochemical behavior of this polymer also offers new opportunities as an organic lithium-coordinating material that can be used to stabilize a variety of other battery electrodes. More broadly, we posit that this solution-processed, ionically conductive, and electronically conductive polymer is applicable for a variety of energy storage and conversion technologies. Finally, this work demonstrates how this novel polymer chemistry provides additional opportunities for tuning electrode architecture to target high energy full cells.

conjugated polymers↗
DOE OSTI2020

Cathode Electrolyte Diagnostics Based on Scanning Probe Microscopy

Various processes lead to degradation of cathodes in lithium-ion batteries. Questions remain regarding mechanisms of many of these processes. Probe microscopy methods including scanning electrochemical microscopy (SECM) are capable of directly probing processes at the cathode/electrolyte interface. SECM uses a small electrode to perform rapid electrochemical analysis of transient species generated at an active cathode/electrolyte interface. This paper discusses the background of the SECM instrument and its application to lithium-ion battery research. We also describe the application of SECM methods to the study of cathode degradation processes observed in lithium-ion batteries. Specifically, we focus on characterizing the dissolution of manganese from LiMn2O4 (LMO) based on recent debate in the literature. We describe experiments to observe and characterize the electrochemical properties of manganese complexes emerging from degrading LMO electrode materials.

cathode/electrolyte interface↗
DOE OSTI2020

High-Temperature Thermophysical Property Measurement of Proposed Gen3 CSP Containment Materials

Abstract The US Department of Energy (DOE) has sponsored an initiative to improve the thermal efficiency of Concentrating Solar Power (CSP) systems. To approach parity with conventional fossil fuel-based electricity generation, the operating temperature of the CSP power cycle must exceed 700°C with integrated thermal energy storage. The materials used to house this high-temperature heat transfer media must be thermally stable and corrosion resistant. However, the temperature-dependent thermophysical properties of commonly used containment materials (nickel alloys and alumina-based firebricks) are either not well known or poorly understood. In this report, the high-temperature thermal properties of thirteen (13) candidate containment materials proposed by the CSP community are tested using laser flash analysis and differential scanning calorimetry.

Brankovic, Sonja A.↗
DOE OSTI2025

Investigation of electrode passivation during oxidation of a nitroxide radical relevant for flow battery applications

Nitroxide-radicals such as 2,2,6,6-tetramethylpiperidin-1-oxyl (TEMPO) and their derivatives have gained interest as redox-active organic molecules for applications in grid-scale energy storage. In particular, the higher solubility of 4-hydroxy-TEMPO in aqueous media greatly improves its energy density, but unusual kinetics associated with its surface-mediated electrooxidation have limited further development. Here, the apparent passivation behavior of species formed during 4-hydroxy-TEMPO electrooxidation in concentrated electrolytes is investigated. A combination of surface microscopy, X-ray photoelectron spectroscopy, and quartz-crystal gravimetry confirms the formation of a polymeric-type layer over the electrode surface composed of 4-hydroxy-TEMPO-like subunits, which is otherwise not observed with TEMPO. This study indicates that the design of high energy density and stable TEMPO-based redox molecules must also consider the reactivity that may occur due to the molecular characteristics of solubility-enhancing moieties. It is found that the extent of passivation is dependent on the voltage scan rate and 4-hydroxy-TEMPO concentration, underscoring the importance of studying materials at conditions relevant for their proposed applications. Evidence of incomplete passivation and an electrode self-cleaning process is presented, suggesting a materials design strategy to mitigate surface passivation from side reactions that may occur in redox active materials for energy storage applications.

Buchanan, Cailin [Argonne National Laboratory (ANL↗
DOE OSTI2023

2,5‐Dimercapto‐1,3,4‐Thiadiazole (DMCT)‐Based Polymers for Rechargeable Metal–Sulfur Batteries

Organosulfur materials are a sustainable alternative to the present-day layered oxide cathodes in lithium-based batteries. One such organosulfur material that was intensely explored from the 1990s to early 2010s is 2,5-dimercapto-1,3,4-thiadiazole (DMCT). However, research interest declined as the electrode reactions with DMCT were assumed to be too sluggish to be practical. Armed with the advances in metal–sulfur batteries, we revisit DMCT-based materials in the form of poly[tetrathio-2,5-(1,3,4-thiadiazole)], referred to as pDMCT-S. With an appropriate choice of electrode design and electrolyte, pDMCT-S cathode paired with a Li-metal anode shows a capacity of 715 mA h g −1 and a Coulombic efficiency of 97.7% at a C/10 rate, thus quelling the concerns of sluggish reactions. Surprisingly, pDMCT-S shows significantly improved long-term cyclability compared to a sulfur cathode. Investigations into the origin of the stability reveals that the discharge product Li-DMCT in its mesomeric form can strongly bind to polysulfides, preventing their dissolution into the electrolyte and shuttling. This unique mechanism solves a critical problem faced by sulfur cathodes. Encouragingly, this mechanism results in a stable performance of pDMCT-S with Na-metal cells as well. In conclusion, this study opens the potential for exploring other organic materials that have inherent polysulfide sequestering capabilities, enabling long-life metal–sulfur batteries.

2,5-dimercapto-1,3,4-thiadiazole↗
DOE OSTI2025

The developments in modifying functionality of lignin and its application in biocomposites

With the advancement of sustainable material innovations, renewable natural biopolymers are gradually replacing traditional metal and petroleum-based synthetic materials due to their environmental friendliness, biodegradability, and economic advantages. Lignin, the second most abundant natural aromatic polymer in the plant kingdom, has emerged as a key candidate raw material for the development of green polymer systems because of its unique phenylpropane unit network structure, high carbon content, and rich functional group characteristics. However, challenges such as the inherent structural complexity, chemical inertness, and uneven molecular weight distribution of lignin limit its direct application. By employing modification strategies such as chemical functionalization and physical regulation, researchers can precisely control its reactivity, thermal stability, and interfacial compatibility, enabling the preparation of high-performance lignin-based functional composites. Here, this paper systematically reviews the principles and methodological advancements in lignin's multi-dimensional modification technology. It analyzes the mechanisms by which various chemical and physical modification techniques enhance the mechanical properties, functional responsiveness, and environmental adaptability of materials, and discusses innovative applications in fields such as intelligent packaging, biomedical materials, and energy storage devices. Furthermore, this review addresses the key challenges encountered in the high-value transformation of lignin, with the aim of offering a theoretical framework and technical pathway for the transformative development of lignin from agricultural and forestry by-products to functional material platforms.

Functional composites↗
DOE OSTI2023

Medium-temperature phase change material integration in domestic heat pump water heaters for improved thermal energy storage

In this review, we examine state-of-the-art developments in integrating phase change materials (PCMs) for thermal energy storage (TES) in domestic heat pump water heaters (HPWHs). The component design optimization and control optimization of HPWHs and TES are reviewed for insight into improving the thermal capacity and efficiency of a PCM-integrated HPWH. The state-of-the-art review is categorized by the stage of development of the PCM for deployment in HPWHs. To select appropriate PCMs for HPWHs, a six-factor down-selection process is used to determine the best material(s) for integration in HPWHs with appropriate heat exchanger design. Ultimately, food-grade PCMs appear to be the best candidate for integration of TES in domestic HPWHs because they are nontoxic, highly cyclable, and have heat transfer properties accommodable to water heating when integrated in a manner to overcome the thermal conductivity limitations of the material. A key parameter of water heating performance is thermal heating power of the PCM component, which is not often reported. Many studies report significant improvement in capacity and efficiency. Furthermore, many performance metrics are identified from the literature to quantify the system performance, but agreement across studies is not found. Unified energy factor and first hour rating performance tests are required for commercially available HPWHs, and these performance metrics could homogenize the literature. Ultimately, we find that select PCMs are ready for deployment with HPWHs for performance improvement, and component design and control optimizations are new avenues of research and development required for a commercially viable PCM-integrated HPWH system.

25 ENERGY STORAGE↗
DOE OSTI2025

Interlayer pillaring influences the octahedral tilting and electrochemical capacity of tungsten oxides

One strategy to tune the electrochemical properties of layered inorganic materials for energy storage and conversion is to introduce molecular organic pillars. We investigated how pillaring tungsten oxides with alkylammonium cations influences their physical and electrochemical properties relative to the non-pillared host. While the presence of alkylammonium increased the interlayer spacing, we found that the electrochemical capacity of the materials decreased in non-aqueous electrolytes. In aqueous acidic electrolytes, replacement of the interlayer alkylammonium pillars with water molecules led to the recovery of the electrochemical capacity. We rationalize these results based on the influence of interlayer pillars on the degree of octahedral tilting within the inorganic tungsten oxide layers. The presence of alkylammonium in the interlayer leads to an increase in octahedral tilting relative to interlayer water. In turn, this leads to an increase in the band gap and corresponding decrease in the electrochemical capacity. Our findings emphasize the correlation between the chemical nature of the interlayer molecular pillars and the electronic structure, which in turn affects the electrochemical capacity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Realizing Two-Electron Transfer in Ni(OH) 2 Nanosheets for Energy Storage

The theoretical capacity of a given electrode material is ultimately determined by the number of electrons transferred in each redox center. The design of multi-electron transfer processes could break through the limitation of one–electron transfer and multiply the total capacity, but is difficult to achieve because multiple electron transfer processes are generally thermodynamically and kinetically more complex. In this work, we report the discovery of two-electron transfer in monolayer Ni(OH) 2 nanosheets, which contrasts with the traditional one-electron transfer found in multilayer materials. The first-principles calculations predict that the first oxidation process from Ni 2+ →Ni 3+ occurs easily, whereas the second electron transfer from Ni 3+ →Ni 4+ is strongly hindered in multilayer materials by both the interlayer hydrogen bonds and the domain H structure induced by the Jahn-Teller distortion of the Ni 3+ (t 2g 6 e g 1 ) centered octahedra. In contrast, the second electron transfer can easily occur in monolayers because all H’s are fully exposed. Experimentally, the as-prepared monolayer is found to deliver an exceptional redox capacity of ~ 576 mAh/g, nearly two times the theoretical capacity of one-electron processes. In-situ experiments demonstrate that monolayer Ni(OH) 2 can transfer two electrons and mostly transform to Ni 4+ in the charging process, while bulk Ni(OH) 2 can be partially transformed . Our work reveals a new redox reaction mechanism in atomically thin Ni(OH) 2 nanosheets, and suggests a promising path towards tuning the electron transfer numbers to multiply the capacity of the relevant energy storage materials.

25 ENERGY STORAGE↗
DOE OSTI2024

Nitrogen-Doped Graphene-Like Carbon Intercalated MXene Heterostructure Electrodes for Enhanced Sodium- and Lithium-Ion Storage

MXene is investigated as an electrode material for different energy storage systems due to layered structures and metal-like electrical conductivity. Experimental results show MXenes possess excellent cycling performance as anode materials, especially at large current densities. However, the reversible capacity is relatively low, which is a significant barrier to meeting the demands of industrial applications. This work synthesizes N-doped graphene-like carbon (NGC) intercalated Ti 3 C 2 T x (NGC-Ti 3 C 2 T x ) van der Waals heterostructure by an in situ method. The as-prepared NGC-Ti 3 C 2 T x van der Waals heterostructure is employed as sodium-ion and lithium-ion battery electrodes. For sodium-ion batteries, a reversible specific capacity of 305 mAh g -1 is achieved at a specific current of 20 mA g -1 , 2.3 times higher than that of Ti 3 C 2 T x . For lithium-ion batteries, a reversible capacity of 400 mAh g -1 at a specific current of 20 mA g -1 is 1.5 times higher than that of Ti 3 C 2 T x . Both sodium-ion and lithium-ion batteries made from NGC-Ti 3 C 2 T x shows high cycling stability. The theoretical calculations also verify the remarkable improvement in battery capacity within the NGC-Ti 3 C 2 O 2 system, attributed to the additional adsorption of working ions at the edge states of NGC. This work offers an innovative way to synthesize a new van der Waals heterostructure and provides a new route to improve the electrochemical performance significantly.

25 ENERGY STORAGE↗
DOE OSTI2020

Plasma enhanced atomic layer deposition of thin film Li 1+x Mn 2-x O 4 for realization of all solid-state 3D lithium-ion microbatteries

Here, the plasma enhanced atomic layer deposition (PEALD) process for MnO 2 was demonstrated, exhibiting self-limiting growth as well as stable composition and stable growth rate over a temperature window of 205–265 °C. The PEALD process for MnO 2 was combined with the thermal ALD process for LiOH to synthesize Li 1+x Mn 2-x O 4 thin film cathodes, where the stoichiometry was effectively controlled to allow for crystallization in the electrochemically active spinel phase. A 3D nanostructure consisting of an Li 1+x Mn 2-x O 4 cathode layer, ALD Li x Al y Si z O solid electrolyte, and SiGe nanowire anode was fabricated and characterized via TEM. The Li 1+x Mn 2-x O 4 thin films maintained 66% of the areal capacity upon a 100× increase in the rate (4–360 μ A cm -2 ) as well as 97% capacity retention over 100 cycles at ~5C. The ALD Li 1+x Mn 2-x O 4 thin films exhibited a volumetric capacity of 52 μ Ah cm -2 μ m -1 at a C-rate of ~0.5C and, coupled with the high operating voltage (4.0 V), offer some of best areal energy densities for ALD thin film cathodes, making it a viable material for integration with 3D lithium-ion microbatteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Advanced blade-shaped thermal energy storage device: Development and application

Thermal energy storage (TES) using phase change materials (PCMs) is a promising approach for capturing and reusing excess thermal energy, yet widespread adoption is limited by low thermal conductivity, bulky configurations, and inadequate scalability. Here, this study presents a modular, blade-shaped TES prototype designed to address these challenges. The device integrates a lightweight aluminum shell, an embedded serpentine coil for active or passive heat exchange, and a cost-effective corrugated metal mesh for enhanced PCM thermal conductivity. With thickness-to-length and thickness-to-width ratios of 0.03 and 0.08, respectively, the blade-shaped TES achieves a compact, modular form factor suitable for space-constrained applications. Experimental testing demonstrated the efficient charge and discharge behavior of blade-shaped TES, capturing PCM superheating, phase-change transitions, and subcooling dynamics, with charging and discharging efficiencies of 94.9% and 94.6%, respectively. Also, the system can potentially achieve higher energy density than that of conventional TES designs. When integrated into a household refrigerator during the study, three blade-shaped TES modules successfully shifted 100% of peak-time compressor operation to off-peak hours, reducing energy consumption while maintaining more stable compartment temperatures. The blade-shaped TES's thin geometry, modularity, and enhanced thermal performance support scalable deployment across residential, commercial, and industrial applications, providing a versatile, cost-effective solution for high-efficiency, demand-flexible thermal energy management.

Blade-shaped↗
DOE OSTI2025

Unveiling the Mechanism of Mn Dissolution Through a Dynamic Cathode‐Electrolyte Interphase on LiMn2O4

Abstract Understanding the formation and evolution of the cathode‐electrolyte interphase (CEI), which forms at the interface between the cathode and electrolyte, is crucial for revealing degradation mechanisms in cathode materials, especially for developing strategies to stabilize the interphase in the strongly oxidizing conditions that evolve at high operating voltages in next‐generation Li‐ion batteries. However, The present understanding of the CEI is challenged by its complex and dynamic nature. In this work, near‐edge X‐ray absorption fine structure spectroscopy, electrochemical characterization, and reactive molecular dynamics simulations are combined to reveal a mechanism for CEI formation and evolution above model LiMn 2 O 4 (LMO) thin‐film electrodes in contact with conventional carbonate‐based electrolytes. It is found that Mn dissolution from LMO can be understood in terms of repetitive Mn 3 O 4 formation and dissolution behavior during cycling, which is closely connected to electrolyte decomposition and a key aspect of the CEI formation and growth. The behavior of the CEI in this model system offers detailed insight into the dynamic chemistry of the interphase, underscoring the important role of electrolyte composition and cathode surface structure in interphase degradation.

Ou, Wenhan↗