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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Exploring Lead Zirconate Titanate, the Potential Advancement as an Anode for Li-Ion Batteries

Graphite, widely adopted as an anode for lithium-ion batteries (LIBs), faces challenges such as an unsustainable supply chain and sluggish rate capabilities. This emphasizes the urgent need to explore alternative anode materials for LIBs, aiming to resolve these challenges and drive the advancement of more efficient and sustainable battery technologies. The present research investigates the potential of lead zirconate titanate (PZT: PbZr 0.53 Ti 0.47 O 3 ) as an anode material for LIBs. Bulk PZT materials were synthesized by using a solid-state reaction, and the electrochemical performance as an anode was examined. A high initial discharge capacity of approximately 686 mAh/g was attained, maintaining a stable capacity of around 161 mAh/g after 200 cycles with diffusion-controlled intercalation as the primary charge storage mechanism in a PZT anode. These findings suggest that PZT exhibits a promising electrochemical performance, positioning it as a potential alternative anode material for LIBs.

25 ENERGY STORAGE↗
DOE OSTI2023

Dual-Band Electrochromism in Hydrous Tungsten Oxide

The independent modulation of visible and near-infrared light by a single material, termed dualband electrochromism, is highly desirable for smart windows to enhance the energy efficiency of buildings. Tungsten oxides are commercially important electrochromic materials, exhibiting reversible visible and near-infrared absorption when electrochemically reduced in an electrolyte containing small cations or protons. The presence of structural water in tungsten oxides has been associated with faster electrochromic switching speeds. Here, we find that WO 3 ·H 2 O, a crystalline hydrate, exhibits dual-band electrochromism unlike the anhydrous WO 3 providing a heretofore unexplored route to tune the electrochromic response of tungsten oxides. Absorption of near-infrared light is achieved at low Li + /e - injection, followed by the absorption of visible light at higher Li + /e - injection as a result of an electrochemically-induced phase transition. We propose that this dual-band modulation is possible due to the more open structure of WO 3 ·H 2 O as compared to WO 3 . This facilitates a more extended solid solution Li + insertion regime that benefits the modulation of near-infrared radiation via plasmon absorption. Higher degrees of Li + /e - insertion lead to polaronic absorption associated with localized charge storage. Furthermore, these results inform how structural factors influence the electrochemically induced spectral response of transition metal oxides and the important role of structural water beyond optical switching speed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Machine-learning-assisted material discovery of oxygen-rich highly porous carbon active materials for aqueous supercapacitors

Abstract Porous carbons are the active materials of choice for supercapacitor applications because of their power capability, long-term cycle stability, and wide operating temperatures. However, the development of carbon active materials with improved physicochemical and electrochemical properties is generally carried out via time-consuming and cost-ineffective experimental processes. In this regard, machine-learning technology provides a data-driven approach to examine previously reported research works to find the critical features for developing ideal carbon materials for supercapacitors. Here, we report the design of a machine-learning-derived activation strategy that uses sodium amide and cross-linked polymer precursors to synthesize highly porous carbons (i.e., with specific surface areas > 4000 m 2 /g). Tuning the pore size and oxygen content of the carbonaceous materials, we report a highly porous carbon-base electrode with 0.7 mg/cm 2 of electrode mass loading that exhibits a high specific capacitance of 610 F/g in 1 M H 2 SO 4 . This result approaches the specific capacitance of a porous carbon electrode predicted by the machine learning approach. We also investigate the charge storage mechanism and electrolyte transport properties via step potential electrochemical spectroscopy and quasielastic neutron scattering measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Directly Embedded Ni3S2/Co9S8@S-Doped Carbon Nanofiber Networks as a Free-Standing Anode for Lithium-Ion Batteries

Transition metal sulfides as electrode materials for lithium-ion batteries have attracted significant research attention due to their high theoretical capacity, excellent redox reversibility, and earth abundance. However, this material family still suffers from poor conductivity and experiences huge volume changes. Here, we demonstrate a facile and scalable electrospinning method to prepare Ni3S2 and Co9S8 nanoparticles embedded in sulfur doped carbon nanofiber networks as a free-standing anode material for lithium ion batteries. Similar to literature findings, the coupling of two different metal sulfides indeed synergistically promoted the electrochemical performance. Embedding them within individual carbon nanofibers not only enhances the intrinsic conductivity, but also provides a highly stable structure, which results in excellent battery performance. Furthermore, the individual carbon nanofibers intertwine with each other to form a free-standing 3D nanofiber network which acts as a freeway network for fast electron transfer and the pores between fibers allow easy penetration of the electrolyte, namely easy lithium ion access to active nanoparticles. When directly applied as the anode in lithium ion batteries, the free-standing nanofiber mat bypassed all slurry making steps and showed excellent cycling stability with a high specific capacity of 528 mA h g-1 after 200 cycles at a current density of 300 mA g-1. Good rate capability was also obtained. Additionally, the charge storage process analysis indicated that the pseudocapacitive behavior of the material is attributed to its good performance. This work introduces a facile strategy to simultaneously and in situ generate Co9S8 and Ni3S2 nanoparticles within a S-doped carbon fiber matrix via facile electrospinning followed by a one-step heating procedure. It is demonstrated that the free-standing transition bimetallic sulfide nanofibers prepared are very promising for light and small battery applications.

ADVANCED PROPULSION SYSTEMS,ENERGY STORAGE↗
DOE OSTI2023

Reversible Cl/Cl - redox in a spinel Mn 3 O 4 electrode

A unique prospect of using halides as charge carriers is the possibility of the halides undergoing anodic redox behaviors when serving as charge carriers for the charge-neutrality compensation of electrodes. However, the anodic conversion of halides to neutral halogen species has often been irreversible at room temperature due to the emergence of diatomic halogen gaseous products. Here, we report that chloride ions can be reversibly converted to near-neutral atomic chlorine species in the Mn 3 O 4 electrode at room temperature in a highly concentrated chloride-based aqueous electrolyte. Notably, the Zn 2+ cations inserted in the first discharge and trapped in the Mn 3 O 4 structure create an environment to stabilize the converted chlorine atoms within the structure. Characterization results suggest that the Cl/Cl - redox is responsible for the observed large capacity, as the oxidation state of Mn barely changes upon charging. Computation results corroborate that the converted chlorine species exist as polychloride monoanions, e.g., [Cl 3 ] - and [Cl 5 ] - , inside the Zn 2+ -trapped Mn 3 O 4 , and the presence of polychloride species is confirmed experimentally. Our results point to the halogen plating inside electrode lattices as a new charge-storage mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Effect of growth dynamics on the structural, photophysical and pseudocapacitance properties of famatinite copper antimony sulphide colloidal nanostructures (including nanosheets)

Facile phase selective synthesis of copper antimony sulphide (CAS) nanostructures is important because of their tunable photoconductive and electrochemical properties. In this study, off-stoichiometric famatinite phase CAS (fCAS) quasi-spherical and quasi-hexagonal colloidal nanostructures (including nanosheets) of sizes, 2.4–18.0 nm were grown under variable conditions of temperature (60–200 °C), time and oleylamine capping ligand concentration using copper(II) acetylacetonate and antimony(III) diethyldithiocarbamate precursors. Data from powder X-ray diffraction, Raman spectroscopy and high-resolution scanning/transmission electron microscopy confirm the tetragonal structure of the famatinite phase. X-ray photoelectron spectroscopy, transmission electron microscopy and scanning electron microscopy-energy dispersive X-ray spectroscopy data suggest a correlation of particle size, morphology and composition of the off-stoichiometric fCAS nanostructures with growth temperature and time, and oleylamine concentration. The off-stoichiometric Cu 3-a Sb 1+b S 4±c (a, b, c – mole fractions) nanostructures being severely copper-deficient and antimony-rich, exhibit shallow-lying acceptor copper vacancy states, deep-lying donor states of antimony interstitials, sulphur vacancies and antimony-copper antisites and shallow-lying acceptor surface trapping states. Further, these electronic states are likely implicated in tunable UV-visible absorption and bandgaps between 2.3 and 2.8 eV, and broad visible-NIR photoluminescence with fast recombination of radiative lifetimes between 0.2 and 6.2 ns, confirmed from absorption, steady-state and time-resolved photoluminescence spectroscopies. Additionally, cyclic voltammetry and electrochemical impedance spectroscopy confirm that electrodes of the fCAS nanostructures display slightly variable pseudocapacitance of charge-storage primarily via possible sodium ion intercalation with a high specific capacitance of ~84 F g -1 obtained at a scan rate of 5 mV s -1 . Overall, these results show the influence of composition, in particular point defects, phase quality and morphology on the optical and pseudocapacitance properties of fCAS nanostructures, suitable as solar absorbers or electrodes for energy storage devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Sulfide electrolyte additive enables multi-ionic transfer pathways in alkaline iron redox

Traditional alkaline iron (Fe) batteries rely on the conversion reaction between Fe and Fe(OH) 2 but suffer from hydrogen generation upon Fe formation on charging. Fe 2+ /Fe 3+ redox is a promising anode reaction for alkaline Fe batteries, as it alleviates the formation of hydrogen gas during charging. However, achieving complete Fe 2+ /Fe 3+ redox with a one-electron transfer reaction is challenging due to the formation of electrochemically inert Fe 3 O 4 materials. Here, we demonstrate that an alkaline sulfide-containing electrolyte facilitates the reversible multi-ion transfer and transport pathways within (and beyond) the Fe 2+ /Fe 3+ redox system, including Fe(OH) 2 /Fe 3 O 4 conversion, intercalation of hydrosulfide into layered Fe(OH) 2 , and hydrogen deposition, mediated by hydroxyl ions, hydrosulfide anions, and protons, respectively. This multi-ionic charge storage mechanism delivers a compelling discharge capacity of up to 330 mA h g −1 , as determined by chronopotentiometry measurements at a current density of 0.1 A g −1 , exceeding the theoretical iron redox capacity solely relying on Fe 2+ /Fe 3+ redox (∼299 mA h g −1 ). Our study will highlight the potential of alkaline iron redox as a green anode reaction for various aqueous energy storage systems by utilizing a scalable and low-concentration hydrosulfide electrolyte additive.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Proton dynamics in water confined at the interface of the graphene–MXene heterostructure

Heterostructures of 2D materials offer a fertile ground to study ion transport and charge storage. Here, we use ab initio molecular dynamics to examine the proton-transfer/diffusion and redox behavior in a water layer confined in the graphene-Ti 3 C 2 O 2 heterostructure. We find that in comparison with the similar interface of water confined between Ti 3 C 2 O 2 layers, the proton redox rate in the dissimilar interface of graphene-Ti 3 C 2 O 2 is much higher, owing to the very different interfacial structure as well as the interfacial electric field induced by an electron transfer in the latter. Water molecules in the dissimilar interface of the graphene-Ti 3 C 2 O 2 heterostructure form a denser hydrogen-bond network with a preferred orientation of water molecules, leading to an increase in proton mobility with proton concentration in the graphene-Ti 3 C 2 O 2 interface. As the proton concentration further increases, proton mobility decreases due to increasingly more frequent surface redox events that slow down proton mobility due to binding with surface O atoms. Our work provides important insights into how the dissimilar interface and their associated interfacial structure and properties impact proton transfer and redox in the confined space.

2D materials↗
DOE OSTI2021

PHOENIX Electrostatic Design

PHOENIX (Portable, High-efficiency, Optimal ENergy Imaging X-rays) is a quasi-DC, electrostatic, vacuum-diode designed as a portable x-ray source with national defense and commercial applications. The patent-pending PHOENIX concept combines a megavoltage, Cockroft-Walton voltage multiplier with a Van de-Graaff electrostatic charge-storage dome to create a vacuum-diode suitable for x-ray production. Naturally this structure must minimize internal electric fields to reduce electrical breakdown while simultaneously reducing size and weight to enhance portability. In this paper we describe the optimization process and model results obtained using the COMSOL multi-physics code. We describe three models: a prototype model built to demonstrate the PHOENIX concept as part of Laboratory Directed Research and Development (LDRD) Mission Foundation Research (MFR) Phase-I , a “back-of-the-envelope” design used as a starting point for further COMSOL optimization, and finally, the optimized geometry implemented in the MFR Phase-II. In all cases compromises resulting from cost, schedule, and manufacturing constraints were taken into account as the design progressed.

42 ENGINEERING↗
DOE OSTI2026

Variable Effects of Dispersed Nanoparticles on Triboelectric Nanogenerators

Technology has recently seen a drastic physical downsizing. Wearable and small devices with lower power demands have become the norm and continue to be more prominent in daily life. With modern devices growing smaller and requiring less electricity, a power source will always be needed. Contemporary batteries are the most common means to power small electronics. However, reliance on conventional batteries may prove insufficient due to the non renewable resources (Li, Ni, Co) required to power the growing number of individual devices each person may own. Additionally, the infrastructure required to harvest and recycle the sheer number of batteries produced presents a further logistic issue to be addressed. A promising alternative to batteries is the usage of triboelectric nanogenerators (TENGs). TENGs are a class of energy harvesting devices that utilize triboelectric generation to convert mechanical/kinetic energy into electrical energy and have exhibited efficiencies up to 85 % at low frequencies. TENGs exhibit a high voltage but low current. Even with the high voltage, the low current output proves to be a significant factor preventing undoped TENGs from being commercially viable. This review will investigate factors that increase the total current produced by TENGs when nanoparticles are utilized in TENGs. Factors such as increasing porosity, surface area, surface charge density, charge storage, deep trap formation, and dielectric constant can be altered to affect the total current by impregnating nanoparticles into the polymer material will be explored.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Variable Effects of Dispersed Nanoparticles on Triboelectric Nanogenerators

Technology has recently seen a drastic physical downsizing. Wearable and small devices with lower power demands have become the norm and continue to be more prominent in daily life. With modern devices growing smaller and requiring less electricity, a power source will always be needed. Contemporary batteries are the most common means to power small electronics. However, reliance on conventional batteries may prove insufficient due to the non renewable resources (Li, Ni, Co) required to power the growing number of individual devices each person may own. Additionally, the infrastructure required to harvest and recycle the sheer number of batteries produced presents a further logistic issue to be addressed. A promising alternative to batteries is the usage of triboelectric nanogenerators (TENGs). TENGs are a class of energy harvesting devices that utilize triboelectric generation to convert mechanical/kinetic energy into electrical energy and have exhibited efficiencies up to 85 % at low frequencies. TENGs exhibit a high voltage but low current. Even with the high voltage, the low current output proves to be a significant factor preventing undoped TENGs from being commercially viable. This review will investigate factors that increase the total current produced by TENGs when nanoparticles are utilized in TENGs. Factors such as increasing porosity, surface area, surface charge density, charge storage, deep trap formation, and dielectric constant can be altered to affect the total current by impregnating nanoparticles into the polymer material will be explored.

42 ENGINEERING↗
DOE OSTI2020

Metal chalcogenides for pseudocapacitive applications

A synthetic metal dichalcogenide having a highly defected nanocrystalline layered structure, wherein layer spacing is larger than in perfect crystals of the same material, wherein the defected structure provides access to interlayer crystals of the same material, and wherein the defected structure facilitates a pseudocapacitive charge storage mechanism. The metal dichalcogenide is receptive to intercalation of ions such as Li ions, Na ions, Mg ions, and Ca ions, and does not undergo a phase transition upon intercalation of Li ions, Na ions, Mg ions, or Ca ions. The metal dichalcogenide can be used, for example, as a component of an electrode that also includes a carbon derivative, and a binder, which are intermixed to form the electrode. The resultant composite electrode is highly porous and highly electronically conductive, and is suitable for use in devices such as symmetric capacitors, asymmetric capacitors, rocking chair batteries, and other devices.

25 ENERGY STORAGE↗
DOE OSTI2024

Electrochemically-Formed Disordered Rock Salt ω-Li x V 9 Mo 6 O 40 as a Fast-Charging Li-Ion Electrode Material

Electrochemically-formed disordered rock salt compounds are an emerging class of Li-ion electrode materials for fast-charging energy storage. However, the specific factors that govern the formation process and the resulting charge storage performance are not well understood. Here, we characterize the transformation mechanism and charge storage properties of an electrochemically-formed disordered rock salt from V 9 Mo 6 O 40 (VMO). The crystal structure of VMO has similar motifs to that of α-V 2 O 5 , a well-studied analogue, but VMO has less mechanical flexibility due to additional corner-sharing octahedra in its structure. As a result, VMO undergoes a single-step transformation pathway, which we characterize through operando X-ray diffraction, and forms an unusual highly distorted lamellar microstructure, as we show with high-resolution transmission electron microscopy. The resulting Li x VMO material shows fast charging and other electrochemical characteristics and performance typical of many nanomaterials, even though the material is composed of relatively large particles.

25 ENERGY STORAGE↗
DOE OSTI2023

Optimal Storage Response to Utility Tariff Structures and Potential Use of Capacity Charges

Energy storage is increasingly being deployed in behind-the-meter use cases, partially in response to falling lithium-ion prices and new utility tariff structures. Utilities are grappling with new tariff design in the presence of distributed energy resources (DER), trying to motivate, fairly price the contribution of, and, in some cases, discourage, certain operation of DER. There are opportunities for energy storage under emerging tariff structures, but utility net load management objectives for storage remain unclear. Diverse tariff structures motivate the use of energy storage to provide one or a combination of: energy arbitrage, energy shifting, solar self-consumption, and import shaving. This paper formulates a linear optimization to demonstrate the optimal storage tariff response, examining customer net load metrics under diverse utility tariff structures, such as time-of-use, net metering, feed-in tariffs, zero export tariffs, and demand charges. A key contribution of this paper is the introduction and examination of a capacity charge as mechanism that can both motivate reductions in both peak import, and exports, along with greater load levelling.

behind-the-meter↗
DOE OSTI2024

The Influence of Alkyl Spacers and Molecular Weight on the Charge Transport and Storage Properties of Oxy‐Bithiophene‐Based Conjugated Polymers

Conjugated polymers (CPs) with polar side chains can conduct electronic and ionic charges simultaneously, making them promising for bioelectronics, electrocatalysis and energy storage. Recent work showed that adding alkyl spacers between CP backbones and polar side chains improved electronic charge carrier mobility, reduced swelling and enhanced stability, without compromising ion transport. However, how alkyl spacers impact polymer backbone conformation and, subsequently, electronic properties remain unclear. In this work, we design two oxy-bithiophene-based CP series, each featuring progressively extended alkyl spacer lengths and two distinct molecular weight (MW) distributions. Using operando characterisations, we evaluate the (spectro)electrochemical and swelling properties of the polymer thin films, and their performance in organic field-effect transistors and organic electrochemical transistors. Surprisingly, alkyl spacers negatively impact the hole mobility of our polymers, with higher MW amplifying this effect. Using molecular dynamics simulations, we show that it is thermodynamically favourable for adjacent non-polar alkyl spacers to aggregate in polar electrolytes, leading to backbone twisting. Further spectroscopic measurements corroborate this prediction. Our findings demonstrate the active interactions between side chain structure, MW and electrolyte/solvent polarity in influencing polymer performance, underscoring the importance of considering solvation environment effects on polymer conformation when designing new mixed conducting CPs for electrochemical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The Influence of Alkyl Spacers and Molecular Weight on the Charge Transport and Storage Properties of Oxy‐Bithiophene‐Based Conjugated Polymers

Abstract Conjugated polymers (CPs) with polar side chains can conduct electronic and ionic charges simultaneously, making them promising for bioelectronics, electrocatalysis and energy storage. Recent work showed that adding alkyl spacers between CP backbones and polar side chains improved electronic charge carrier mobility, reduced swelling and enhanced stability, without compromising ion transport. However, how alkyl spacers impact polymer backbone conformation and, subsequently, electronic properties remain unclear. In this work, we design two oxy‐bithiophene‐based CP series, each featuring progressively extended alkyl spacer lengths and two distinct molecular weight (MW) distributions. Using operando characterisations, we evaluate the (spectro)electrochemical and swelling properties of the polymer thin films, and their performance in organic field‐effect transistors and organic electrochemical transistors. Surprisingly, alkyl spacers negatively impact the hole mobility of our polymers, with higher MW amplifying this effect. Using molecular dynamics simulations, we show that it is thermodynamically favourable for adjacent non‐polar alkyl spacers to aggregate in polar electrolytes, leading to backbone twisting. Further spectroscopic measurements corroborate this prediction. Our findings demonstrate the active interactions between side chain structure, MW and electrolyte/solvent polarity in influencing polymer performance, underscoring the importance of considering solvation environment effects on polymer conformation when designing new mixed conducting CPs for electrochemical applications.

Yu, Hang [Department of Physics and Centre for Pro↗