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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Molecular dynamics study on the interfacial properties of mixtures of monomers of polyvinylpyrrolidone (PVP)-based battery binders on graphene and graphite surfaces

This study investigates the behavior of two different mixtures of monomers of polyvinylpyrrolidone (PVP)-based battery binders, polyvinylpyrrolidone:polyvinylidene difluoride (PVP:PVDF) and polyvinylpyrrolidone:polyacrylic acid (PVP:PAA), at graphene and graphite interfaces using classical molecular dynamics simulations. The aim is to identify the best performing monomer binder blend and carbon-based material for the design of battery-optimized energy devices. The PVP:PAA monomer binder blend and graphite are found to have the best interaction energies, densification upon adsorption, and more ordered structure. The adsorption of both monomer binder blends is strongly guided by the higher affinity of PVP and PAA monomeric molecules for the surfaces compared to PVDF. The structure of adsorbed layers of PVP:PVDF monomer binder blend on graphene and graphite develops more quickly than PVP:PAA, indicating faster kinetics. This study complements a previous density functional theory study recently reported by our group and contributes to a better understanding of the nanoscopic features of relevant interfacial regions involving mixtures of monomers of PVP-based battery binders and different carbon-based materials. In conclusion, the effect of a blend of commonly used monomer binders on carbon-based materials is essential for obtaining tightly bound anode and cathode active materials in lithium-ion batteries, which is crucial for designing battery-optimized energy devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Extreme fast charge aging: Effect of electrode loading and NMC composition on inhomogeneous degradation in graphite bulk and electrode/electrolyte interface

Empowering extreme fast charging (XFC) requires a comprehensive understanding of its application with advanced anode and cathode materials in lithium-ion batteries. No report exists for the full extent of limitations for the anode with crosstalk effect from paired cathode as well as Li plating due to electrode loading under XFC. In this study, a combination of cell testing and multiple length characterization is used to investigate XFC aging mechanism in cells with a low loading of 1.5 mAh cm -2 and high loading of 2.5 mAh cm -2 for graphite (Gr)/Ni-rich LiNi x Mn y Co 1-x-y O 2 (NMCs). Operando XRD mappings show 1.5 mAh cm -2 loadings result in higher strain in graphite for all three cathode types. Among the three NMC cathodes, the graphite from NMC532 and NMC811 cells show comparable strain. Scanning electron microscopy (SEM) images show distinct differences between 6-C-charged anodes in two loadings. Significantly increased electrode thickness can be seen due to more damage in the graphite bulk and accumulation of the electrolyte decomposition products in electrode pores. X-ray photoelectron spectroscopy (XPS) reveals both cathode chemistry and Li plating influence the non-uniform SEI composition on graphite surface. We report higher Ni content in NMC811 promotes the higher levels of salt decomposition on the SEI and formation of higher mass of electrolyte aging products.

25 ENERGY STORAGE↗
DOE OSTI2023

Sequential separation of battery electrode materials and metal foils in aqueous media

To recycle high-value lithium-ion battery components, it is imperative to efficiently separate electrode materials from current collector foils and to separate cathodes from anodes. This study investigates the delamination behaviors of cathodes and anodes from their respective current collectors in aqueous media. Whereas anode films can easily detach from copper foils in water, the delamination of cathode films does not exhibit the same behavior in water; instead, the cation exchange reaction results in lithium leaching and aluminum corrosion in the presence of water. Here, a buffer solution with surfactant additives has been designed to prevent aluminum corrosion and to improve solution wetting behavior, thereby facilitating cathode delamination. The delamination difference enables the sequential recovery of electrode materials and metal foils at different separation stages, simplifying the traditionally intricate processes within a one-pot recovery system. The recovered materials retain their crystal structure and morphology, and there are no signs of aluminum corrosion or residues on the metal foils. The sequential separation technique achieves nearly 100% separation efficiency for electrode materials from metal foils and over 98% separation efficiency for cathode and anode materials.

25 ENERGY STORAGE↗
DOE OSTI2015

In Situ X-ray Absorption Spectroscopy Study of the Capacity Fading Mechanism in Hybrid Sn 3 O 2 (OH) 2 /Graphite Battery Anode Nanomaterials

In situ x-ray absorption spectroscopy (XAS) of an electrode material under electrochemical control has enabled a detailed examination of the aging mechanism in a hybrid nanomaterial, Sn3O2(OH)2/graphite, that is considered for use as a high capacity lithium-ion battery anode. By the use of an original one-pot solvothermal synthesis technique, Sn3O2(OH)2 nanoparticles were directly deposited on the surface of nano-thin graphite and were charged/discharged in situ for several cycles while XAS spectra at the Sn K-edge were taken. Modeling of collected extended x-ray absorption fine structure (EXAFS) spectra provides detailed information on the Sn-O, Sn-Sn and Sn-Li coordination numbers and atomic distances for each charged and discharged electrode state. Based on the changes in atomic arrangement deduced from the EXAFS fitting results, including the first unambiguous observation of Sn-Li near neighbors, an aging mechanism is proposed in which metallic tin clusters are created surrounded by a highly disordered Li2O shell that is formed on first charge. The metallic tin cluster participates in lithiation and delithiation on the following charge/discharge cycles, however the clusters slowly lose electrical contact with the rest of the electrode and become excluded from further participation in electrochemical reactions, resulting in the reduced capacity of this anode material.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Ionic liquid-enhanced recycling of lithium-ion battery black mass via heavy liquid centrifugal separation

Direct recycling of lithium-ion batteries (LIBs) is of great significance to supply chain security and environmental protection by restoring spent battery materials to their original purpose without destroying their chemical structure. One of the key processes for direct recycling is to separate valuable anode and cathode active materials from black mass. This study evaluates ionic liquid-enhanced Heavy Liquid Centrifugal Separation (HLCS) as an efficient method for separating LIB black mass into its constituent anode and cathode materials. The optimized HLCS process achieved a separation efficiency of over 95%, yielding a graphite-rich upper layer and an NMC-rich lower layer. Characterization by thermogravimetric analysis (TGA), X-ray diffraction (XRD), and inductively coupled plasma-optical emission spectroscopy (ICP-OES) confirmed the purity and structural integrity of the recovered fractions. The addition of N-methyl-2-pyrrolidone and ionic liquid 1-ethyl-3-methylimidazolium bromide decoupled entangled particles, while subsequent treatment of the anode layer with 1-(2,3-dihydroxypropyl)-3-methylimidazolium chloride further enhanced separation purity. The recycled graphite exhibited comparable battery performance to pristine graphite. These results demonstrate HLCS as a promising LIB recycling strategy, advancing sustainable battery manufacturing.

Adigun, Babafemi [Univ. of Tennessee, Knoxville, T↗
DOE OSTI2019

Chapter 2: Two-dimensional Layered Materials for High-performance Lithium-ion Batteries

The discovery of graphene has opened an unexplored area of two-dimensional (2D) layer-structured materials. Since then, there have been five groups of 2D layered materials reported, including Xenes, MXenes, transition metal chalcogenides (TMCs), nitrides, and organic materials. These layered materials exhibit exceptional physical and chemical properties, and offer great opportunities for addressing real challenges. In this chapter, we focus on introducing updated applications of the many 2D materials in lithium-ion batteries (LIBs). Following the introductory section, in the second part we discuss graphene anodes, graphene-based composite anodes, and graphene-based composite cathodes in LIBs. In the third section, we introduce the most recent studies on new anodes using 2D materials beyond graphene in LIBs, including Xenes, MXenes, and TMCs. Finally, we summarize the chapter and provide an outlook on the future research of LIBs.

Meng, Xiangbo↗
DOE OSTI2024

Sucrose‐Based Dense, Pure, and Highly‐Crystalline Graphitic Materials for Lithium‐Ion Batteries

At present, most synthetic graphite materials commonly used as anode active ingredients in lithium-ion cells are produced by graphitization of petroleum cokes. The carbon footprint associated with synthetic graphite production is significant. Thus, bio-derived and cheap precursors, such as saccharides, would be an attractive alternative for the sustainable production of graphitic carbons. However, they are non-graphitizing at temperatures as high as 3000 °C, preserving the curved, fullerene-like structure of graphene layers and microporosity. Consequently, many lithium ions are consumed during the formation of solid electrolyte interphase films and passivated in the nanovoids. Here, a method for the production of pure, crystalline, graphitic materials based on sucrose disposed of microporosity is presented, which also works with a variety of saccharides and other organic precursors of hard carbons—generally considered incapable of such transformation. This process employs catalytic graphitization by Si particles at high temperatures. Finally, the electrochemical response of such derived sucrose-based graphite in Li-ion half-cells demonstrated its feasibility to serve as an anode active material for rechargeable Li-ion batteries.

Si particles↗
DOE OSTI2024

First Principles Study of Aluminum Doped Polycrystalline Silicon as a Potential Anode Candidate in Li‐ion Batteries

Addressing sustainable energy storage remains crucial for transitioning to renewable sources. While Li‐ion batteries have made significant contributions, enhancing their capacity through alternative materials remains a key challenge. Micro‐sized silicon is a promising anode material due to its tenfold higher theoretical capacity compared to conventional graphite. However, its substantial volumetric expansion during cycling impedes practical application due to mechanical failure and rapid capacity fading. A novel approach is proposed to mitigate this issue by incorporating trace amounts of aluminum into the micro‐sized silicon electrode using ball milling. Density functional theory (DFT) is employed to establish a theoretical framework elucidating how grain boundary sliding, a key mechanism involved in preventing mechanical failure is facilitated by the presence of trace aluminum at grain boundaries. This, in turn, reduces stress accumulation within the material, reducing the likelihood of failure. To validate the theoretical predictions, capacity retention experiments are conducted on undoped and Al‐doped micro‐sized silicon samples. In conclusion, the results demonstrate significantly reduced capacity fading in the doped sample, corroborating the theoretical framework and showcasing the potential of aluminum doping for improved Li‐ion battery performance.

25 ENERGY STORAGE↗
NASA NTRS1975

Development of advanced fuel cell system, phase 3

A multiple task research and development program was performed to improve the weight, life, and performance characteristics of hydrogen-oxygen alkaline fuel cells for advanced power systems. Gradual wetting of the anode structure and subsequent long-term performance loss was determined to be caused by deposition of a silicon-containing material on the anode. This deposit was attributed to degradation of the asbestos matrix, and attention was therefore placed on development of a substitute matrix of potassium titanate. An 80 percent gold 20 percent platinum catalyst cathode was developed which has the same performance and stability as the standard 90 percent gold - 10 percent platinum cathode but at half the loading. A hybrid polysulfone/epoxy-glass fiber frame was developed which combines the resistance to the cell environment of pure polysulfone with the fabricating ease of epoxy-glass fiber laminate. These cell components were evaluated in various configurations of full-size cells. The ways in which the baseline engineering model system would be modified to accommodate the requirements of the space tug application are identified.

Handley, L. M.↗
NASA NTRS1988

Response of composite materials to the Space Station orbit environment

The rationale for selecting composite materials with an anodized aluminum foil coating for the Space Station is presented. Data on the effects of the space service environment on these materials are given. Results are also presented on the effect of optical properties of an aluminum/aluminum oxide coating on the thermal balance of the cylindrical structural members. The resistance of this coating to solar ultraviolet degradation is discussed.

Tompkins, S. S.↗
DOE OSTI2017

Stable synthesis of few-layered boron nitride nanotubes by anodic arc discharge

Boron nitride nanotubes (BNNTs) were successfully synthesized by a dc arc discharge using a boron-rich anode as synthesis feedstock in a nitrogen gas environment at near atmospheric pressure. The synthesis was achieved independent of the cathode material suggesting that under such conditions the arc operates in so-called anodic mode with the anode material being consumed by evaporation due to the arc heating. In order to sustain the arc current by thermionic electron emission, the cathode has to be at sufficiently high temperature, which for a typical arc current density of similar to 100 A/cm 2 , is above the boron melting point (2350 K). With both electrodes made from the same boron-rich alloy, we found that the arc operation unstable due to frequent sticking between two molten electrodes and formation of molten droplets. We achieved a stable and reliable arc operation and arc synthesis with the boronrich anode and the cathode made from a refractory metal which has a melting temperature above the melting point of boron. Ex-situ characterization of synthesized BNNTs with electron microscopy and Raman spectroscopy revealed that independent of the cathode material, the tubes are primarily single and double walled. Our results also show evidence of root-growth of BNNTs produced in the arc discharge.

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

Stress-Dependent Chemo-Mechanical Performance of Amorphous Si Anodes for Li-Ion Batteries upon Lithiation

Alloying-type anodes are significantly governed by their chemo-mechanical performance during the electrochemical cycling. The reaction-induced huge volumetric change of these anodes may cause material degradation and failure under mechanical constraints. Here, we investigate the stress-dependent lithiation behavior of amorphous Si (a-Si) anodes using molecular dynamics simulations. It is indicated that a-Si anodes can sustain higher hydrostatic stress than biaxial/uniaxial ones without the occurrence of mechanical failure. Thermodynamic and electrochemical calculations demonstrate that although the lithiation procedure also affects the thermodynamic stability of a-Si anodes, it is mainly dominated by the external mean stresses. Compressive stress is confirmed to destabilize a-Si anodes and further trigger their capacity fading. Compared with our atomistic simulations, previous continuum models underestimate the open-cell potentials of a-Si anodes, due to their ignored large volumetric deformation at higher stresses and Li concentrations. Finally, this computational study provides the intensive atomic-level understanding of the stress-dependent lithiation behavior of a-Si anodes.

25 ENERGY STORAGE↗
DOE OSTI2021

Bismuth composite nanoparticle anodes, methods of making same, and uses thereof

Provided are bismuth composite anodes and methods of making same. The bismuth composite anodes comprise nanomaterials comprising bismuth domains (e.g., bismuth nanoparticles) disposed in a lithium phosphate material. The bismuth domains (e.g., bismuth nanoparticles) may be formed in situ. The nanomaterials may be at least partially or completely covered in a layer of a conducting material. The bismuth composite anodes also comprise a bulk conducting material. The nanomaterials and bulk conducting materials are present as a mixture. Also, provided are batteries comprising one or more bismuth composite anodes.

Wang, YuHuang↗
DOE OSTI2020

Direct Evidence of Charge Transfer upon Anion Intercalation in Graphite Cathodes through New Electronic States: An Experimental and Theoretical Study of Hexafluorophosphate

Graphite intercalation compounds continue to be central to technologies for electrochemical energy storage from anodes in established Li-ion batteries to cathodes in beyond Li-ion concepts paired with multivalent anodes. When used as a cathode, graphite intercalates a variety of anions with PF 6 - being among the most common. Paired with Li intercalation at the anode, the corresponding dual carbon battery yields high energy and power densities. Given the available choice of anions as intercalants, it is important to elucidate how the graphite structure accommodates them in order to tailor the molecular species to maximize charge and reversibility. However, the changes in electronic structure of the host graphite lattice upon anion intercalation are poorly understood compared to cations, which represent a fundamentally different reaction. Herein, PF 6 -intercalated graphite has been studied using techniques sensitive to electronic structure, namely, X-ray Raman spectroscopy (XRS), X-ray absorption near-edge spectroscopy (XANES), and X-ray emission spectroscopy (XES). Complementary full-potential, all-electron density functional theory calculations yielded excellent agreement with the spectra, thus providing insight into charge compensation in the graphite lattice. In particular, a pre-$π^*$ feature emerged in XRS/XANES, which is direct evidence of the removal of charge from the host lattice to compensate the intercalated anions, leading to an overall lowering of the Fermi energy level. This is expected to be characteristic of many intercalants in anion-intercalated graphite. The unambiguous identification of the origin of the pre-$π^*$ spectral feature, which is frequently seen in graphitic systems, is of broad interest to the spectroscopy of graphitic systems beyond the practical implications of anion-induced changes in the electronic properties for real devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Gas-Phase Composition as a Predictive Metric for Calendar Life Behavior of Next-Generation Silicon Anodes

The expansion of renewable technologies and electrification of the transportation sector is driving increased demand for next-generation battery materials that provide higher power and energy density with superior cycling and calendar life stability. Silicon (Si) has a theoretical capacity nearly 10x that of graphite, and is therefore a promising anode material candidate to meet these rigorous performance demands. While leading Si anode battery demonstrations are approaching target metrics for cycle life, a series of complex and interrelated modes of reactivity lead to reduced calendar life and therefore challenge practical adoption of these materials. Deconvoluting the degradation processes that impact Si calendar life is critical to informing the rational and accelerated design of improved Si materials. In the present work, we employ novel sampling techniques and GC-MS-FID characterization to measure gas-phase composition during initial Si cycling, which we tie to selective mechanisms of Si passivation. We utilize a tiered analysis approach to identify and quantify the gas-phase reaction products associated with three advanced Si material candidates under practical operating conditions. Ex situ analysis of Si powders (pure chemical reactivity) is coupled with nondestructive in situ sampling of Si electrodes in a practical pouch-cell format (coupled chemical and electrochemical reactivity). We link the observed gas-phase species evolution to electrochemical behavior and measured calendar life of the three Si materials. Further, we evaluate the voltage-resolved evolution of gas-phase species for one such Si nanomaterial, where nonmonotonic gas generation implies competition between passivating reaction pathways. The measured gas-phase compositional data serves as a critical input for our advanced electrochemical SEI models to identify favorable vs unfavorable reaction pathways to stabilize Si. In addition to bolstering a fundamental understanding of Si reactivity, the present approach informs specific and quantifiable gas-phase metrics tied to calendar life improvements in Si, which can streamline and accelerate the process of next-generation material development.

DIRECT ENERGY CONVERSION,ENERGY STORAGE↗
DOE OSTI2016

Core-shell Si@TiO 2 nanosphere anode by atomic layer deposition for Li-ion batteries

Silicon (Si) is regarded as next-generation anode for high-energy lithium-ion batteries (LIBs) due to its high Li storage capacity (4200 mA h g -1 ). However, the mechanical degradation and resultant capacity fade critically hinder its practical application. In this regard, we demonstrate that nanocoating of Si spheres with a 3 nm titanium dioxide (TiO 2 ) layer via atomic layer deposition (ALD) can utmostly balance the high conductivity and the good structural stability to improve the cycling stability of Si core material. The resultant sample, Si@TiO 2 -3 nm core–shell nanospheres, exhibits the best electrochemical performance of all with a highest initial Coulombic efficiency and specific charge capacity retention after 50 cycles at 0.1C (82.39% and 1580.3 mA h g -1 ). In addition to making full advantage of the ALD technique, we believe that our strategy and comprehension in coating the electrode and the active material could provide a useful pathway towards enhancing Si anode material itself and community of LIBs.

25 ENERGY STORAGE↗
DOE OSTI2014

An electrochemical cell for in operando studies of lithium/sodium batteries using a conventional x-ray powder diffractometer

An electrochemical cell has been designed for powder X-ray diffraction studies of lithium ion batteries (LIB) and sodium ion batteries (SIB) in operando with high time resolution using a conventional powder X-ray diffractometer. The cell allows for studies of both anode and cathode electrode materials in reflection mode. The cell design closely mimics that of standard battery testing coin cells and allows obtaining powder X-ray diffraction patterns under representative electrochemical conditions. In addition, the cell uses graphite as the X-ray window instead of beryllium, and it is easy to operate and maintain. Test examples on lithium insertion/extraction in two spinel-type LIB electrode materials (Li{sub 4}Ti{sub 5}O{sub 12} anode and LiMn{sub 2}O{sub 4} cathode) are presented as well as first results on sodium extraction from a layered SIB cathode material (Na{sub 0.84}Fe{sub 0.56}Mn{sub 0.44}O{sub 2})

36 MATERIALS SCIENCE↗
DOE OSTI2014

High efficiency proportional neutron detector with solid liner internal structures

A tube-style neutron detector, a panel-style neutron detector incorporating a plurality of tube-style neutron detectors, and a panel-style neutron detector including a plurality of anode wires are provided. A plurality of channels is provided in a neutron detector such that each channel has an inner surface of a coating layer including a neutron-absorbing material. A wire anode is provided at end of each channel so that electrons generated by a charged daughter particle generated by a neutron are collected to detect a neutron-matter interaction. Moderator units can be incorporated into a neutron detector to provide improved detection efficiencies and/or to determine neutron energy spectrum. Gas-based proportional response from the neutron detectors can be employed for special nuclear material (SNM) detection. This neutron detector can provide similar performance to .sup.3He-based detectors without requiring .sup.3He and without containing toxic, flammable, or high-pressure materials.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗