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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Direct Cathode Recycling of End-Of-Life Li-Ion Batteries Enabled by Redox Mediation

The ongoing surge of electric vehicle (EV) adoption forecasts an unprecedented amount of lithium-ion battery wastes in the near future. Since cathode materials have the highest economic and engineering values, it is essential to recycle and reuse the end-of-life (EOL) cathode materials. Here, we show that redox mediators can deliver lithium ions and electrons from a lithium source to the cathode, efficiently relithiate the EOL cathode materials, and make them ready for new battery production after a postheat treatment. We have found that some quinone-based redox mediators, especially 3,5-di-tert-butyl-o-benzoquinone (DTBQ), can shuttle the charges very fast between Li metal and EOL cathode. Reduction of DTBQ on lithium is evidenced by chemical changes of Li metal and DTBQ, and successful relithiation of the EOL cathode by the subsequent oxidation of DTBQ is verified by electrochemical and structural evaluations.

battery recycling↗
DOE OSTI2024

Analyzing Potential Greenhouse Gas Emissions Reductions from Plug-In Electric Vehicles: Report for CRC Project, "Carbon Return on Investment for Electrified Vehicles"

Investment in battery and electrification technologies has the potential to greatly reduce vehicular greenhouse gas (GHG) emissions, as a battery-electric vehicle (BEV) will have zero tailpipe emissions. However, there will be GHG emissions associated with production of the vehicle including its battery, and with any carbon-emitting electricity sources used to charge the vehicle. This study explores the GHG reduction benefits of different plug-in electric vehicle (PEV) designs in the context of factors such as electricity production mix, per-vehicle battery requirements, and varying battery market growth scenarios. The analyses focus on the U.S. light-duty vehicle (LDV) market, which accounts for nearly 60% of U.S. transportation sector GHG emissions - over twice as much as the next largest contributing transportation sub-sector.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Electric field reversals resulting from voltage waveform tailoring in Ar/O 2 capacitively coupled plasmas sustained in asymmetric systems

The etching of nanometer scale high-aspect-ratio (HAR) features into dielectric materials in low pressure radio frequency excited plasmas is often accompanied by charge accumulation inside the features which can slow etching rates and produce distortions such as twisting. The intra feature charging is at least partially produced by differences in electron and ion energy and angular distributions (EADs). Positive ions, accelerated to high energies having narrow angular spreads by the sheath electric field, can penetrate deeply into HAR features. Electrons typically arrive at the wafer with nearly thermal and isotropic distributions and do not penetrate deeply into HAR features. These disparities lead to differential charging of the inside of the feature, which can lead to reductions in etch rate and feature distortion due to ion deflection. With in-creasing aspect ratio of features, charging challenges are expected to continue for the foreseeable future. In this work, the use of tailored voltage waveforms in geometrically asymmetric capacitively coupled plasmas sustained in Ar/O 2 at 40 mTorr was computationally investigated with the goal of shaping the EAD of electrons incident onto the substrate to address differential charging. The tailored waveform consisted of a sinusoidal wave and its higher harmonics with a fundamental frequency of 1 MHz. Further, we found that electric field reversals in the sheath and presheath can occur during the anodic portion of the cycle. The electric field reversal increases the energy and decreases the angular spread of electrons incident onto the substrate. The magnitude of the electric field reversal can be controlled by the phase angle of the even harmonics and the gas composition. Due to its electronegative nature, increasing mole fractions of O 2 impedes electron transport to the surface which further increases the electric field reversal.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Molecular Structure and Conformational Design of Donor‐Acceptor Conjugated Polymers to Enable Predictable Optoelectronic Property

Abstract Tuning the optoelectronic properties of donor‐acceptor conjugated polymers (D‐A CPs) is of great importance in designing various organic optoelectronic devices. However, there remains a critical challenge in precise control of bandgap through synthetic approach, since the chain conformation also affects molecular orbital energy levels. Here, D‐A CPs with different acceptor units are explored that show an opposite trend in energy band gaps with the increasing length of oligothiophene donor units. By investigating their chain conformation and molecular orbital energy, it is found that the molecular orbital energy alignment between donor and acceptor units plays a crucial role in dictating the final optical bandgap of D‐A CPs. For polymers with staggered orbital energy alignment, the higher HOMO with increasing oligothiophene length leads to a narrowing of the optical bandgap despite decreased chain rigidity. On the other hand, for polymers with sandwiched orbital energy alignment, the increased band gap with increasing oligothiophene length originates from the reduction of bandwidth due to more localized charge density distribution. Thus, this work provides a molecular understanding of the role of backbone building blocks on the chain conformation and bandgaps of D‐A CPs for organic optoelectronic devices through the conformation design and segment orbital energy alignment.

Cao, Zhiqiang↗
DOE OSTI2024

Fast Charge‐Transfer Rates in Li‐CO 2 Batteries with a Coupled Cation‐Electron Transfer Process

Li-CO 2 batteries with a high theoretical energy density (1876 Wh kg −1 ) have unique benefits for reversible carbon fixation for energy storage systems. However, due to lack of stable and highly active catalysts, the long-term operation of Li-CO 2 batteries is limited to low current densities (mainly <0.2 mA cm −2 ) that are far from practical conditions. In this work, it is discovered that, with an ionic liquid-based electrolyte, highly active and stable transition metal trichalcogenide alloy catalysts of Sb 0.67 Bi 1.33 X 3 (X = S, Te) enable operation of the Li-CO 2 battery at a very high current rate of 1 mA cm −2 for up to 220 cycles. It is revealed that: i) the type of chalcogenide (Te vs S) significantly affects the electronic and catalytic properties of the catalysts, ii) a coupled cation-electron charge transfer process facilitates the carbon dioxide reduction reaction (CO 2 RR) occurring during discharge, and iii) the concentration of ionic liquid in the electrolyte controls the number of participating CO 2 molecules in reactions. A combination of these key factors is found to be crucial for a successful operation of the Li-CO 2 chemistry at high current rates. This work introduces a new class of catalysts with potential to fundamentally solve challenges of this type of batteries.

25 ENERGY STORAGE↗
DOE OSTI2022

Mesoporous MoO 2 thin films for high rate Li + storage: Effect of crystallinity and porous structure

MoO 2 has attracted much recent attention as a high capacity energy storage material. While much of the current work on MoO 2 has been focused on the high capacity four-electron reduction, this reaction is limited to slow charging process due to the large volume change and phase transitions involved. In this study we focus on one-electron insertion reactions and demonstrate that ordered mesoporous thin films of MoO 2 can show signatures of pseudocapacitive charge storage. Mesoporous MoO 2 (mp-MoO 2 ) thin films were treated at different temperatures between 350 and 700 °C to explore the role of crystallinity and nanoscale structure on charging dynamics. The porosity and pore size decreased while the crystallinity and grain size increased as the calcination temperature increased. Materials processed at 600 °C showed the best electrochemical performance due to an optimized combination of high crystallinity and small grain size. These materials could be charged and discharged in 24 s while still achieving a Li + storage capacity of 158 mAh/g. While such thin film systems do not constitute a practical energy storage device, the work here provides structural design parameters for the production of future bulk nanoporous materials.

25 ENERGY STORAGE↗
DOE OSTI2023

Hydrated doped-BaZrO 3 proton conductors studied by positron annihilation lifetime spectroscopy

The study of defect chemistry for doped BaZrO 3 proton conductors is of particular interest because of defect interactions that can affect the proton conductivity of the material. Protons incorporated due to the material's hydration can be trapped by negatively charged immobile dopants, reducing proton mobility. The reduction of the proton conduction impedes using BaZrO 3 materials in energy conversion applications at intermediate temperatures (300°C – 600°C). The probing of proton trapping in doped BaZrO 3 is hindered by the limited availability of techniques sensitive to defect chemistries. In this work, we used positron annihilation lifetime spectroscopy (PALS) to study the defect chemistry of Y-doped and Sc-doped BaZrO 3 . Using a two-state positron trapping model we showed that PALS can be used to study the defect chemistry of hydrated dense proton conductors. Positron trapping rates and lifetimes were correlated with doping levels of the materials. Probability significance t-tests were carried out for PALS parameters to verify whether there are differences/similarities for various populations: non-doped/doped, level and type of doping, high temperature, and surface effects. Further, the results revealed that the initial doping generates a significant number of traps available for positrons. Doping in yttrium increased the positron trapping rate, while this effect was not observed with scandium. Low-temperature hydration affects specimens significantly inhibiting positron trapping at undoped BaZrO 3 material and highly doped specimens. Positronium formation in rough surface layers, and highly doped specimens was detected but does not exceed 1%.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Density Functional Theory Study of the Adsorption and Dissociation of Copper(I) Acetamidinates on Ni(110): The Effect of the Substrate

In order to assess the role of a metal substrates on the thermal chemistry of adsorbed acetamidinate metalorganic compounds, we have studied the surface chemistry of copper(I)–N,N'-dimethylacetamidinate on Ni(110) using density functional theory and contrasted it with similar calculations we previously carried out on Cu(110). At low coverages, it was found that, in its most stable configuration, the molecular adsorption of copper(I)–N,N'-dimethylacetamidinate dimers occurs with the Cu atoms occupying surface hollow sites. In this work, the ligands reorient away from those metal centers, and the N atoms develop new direct bonds with surface Ni atoms. However, this configuration is not stable and decomposes by losing both ligands to the surface. In the final state, the two ligands bind via their N atoms to Ni sites one lattice space away from the sites where the Cu atoms remain, with their molecular planes perpendicular to that of the surface. This is in contrast with what happens in the case of adsorption on Cu(110), where the Cu atoms from the metalorganic complex still occupy hollow sites but where only one of the ligands breaks away and binds directly to the surface; the other remains on top of the two Cu ions. In terms of the energetics of adsorption and decomposition, the reactions on Ni(110) are much more exothermic than on Cu(110). Further analysis of the distribution of charge within the adsorbates shows a minor reduction of the Cu atoms of the dimer upon interaction with the surface; full reduction to metallic copper is complete only when both ligands have fully migrated to their new Ni surface sites.

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

Understanding Electrochemical Sulfur-Based Phase Evolution via Complementary Insight from Operando Spatially Resolved X-ray Diffraction and X-ray Absorption Spectroscopy

Lithium/sulfur batteries are emerging as promising candidates for use in large-scale energy storage, but practical challenges, including insufficient power density and polysulfide shuttling, remain. Here, this work presents the first use of operando energy dispersive X-ray diffraction (EDXRD) to monitor Li/S electrochemistry within a liquid electrolyte. Complementary operando synchrotron-based EDXRD, X-ray absorption spectroscopy (XAS), X-ray powder diffraction (XPD), and ex situ laboratory Raman analysis provide evidence for α-S 8 conversion upon discharge into Li 2 S x polysulfide phases and conversion into β-S 8 during charge. Understanding the underlying mechanisms of sulfur reduction and oxidation within thick electrodes will enable advances in next-generation Li/S batteries and material design.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Mixed Nd 4+/3+ and Cluster Magnetism in Hexagonal Perovskite 12R-Ba 4 NdMn 3 O 12−γ

Hexagonal perovskite oxides with 12R stacking host well-separated face-sharing octahedral metal trimers with short metal–metal distances, leading in some cases to large degrees of magnetic frustration and cluster magnetism. Introducing magnetic ions in proximity to these trimers can influence the degree of frustration and cluster magnetism, but the extent to which the magnetism can be tuned by varying neighboring metal cations remains an open question. In this work, we test the impacts of using Nd in proximity to Mn trimers in the hexagonal perovskite 12R-Ba 4 NdMn 3 O 12−γ . Given this stoichiometry, Nd should assume the 4+ oxidation state with a spin state of S = 1, which would be the first realization of Nd 4+ in an oxide environment. Through detailed bulk magnetic, X-ray absorption spectroscopic, and powder neutron diffraction (PND) measurements, we find that Nd 4+ is realized in this material, but there is also partial reduction to Nd 3+ , which is charge-balanced by O vacancies. Magnetometry measurements indicate an antiferromagnetic ordering temperature T N ≈ 16 K, and PND measurements reveal a surprising collinear antiferromagnetic structure with magnetic space group Pc2/m (no. 10.49 in BNS notation), which has not previously been seen in this class of materials. Our results represent a comprehensive analysis of the structural, electronic, and magnetic properties of 12R-Ba 4 NdMn 3 O 12−γ , showing the first observation of partial Nd 4+ in an oxide, and demonstrating that this structural class can host a broad range of magnetic structures which are not easily predicted based on compositional trends.

14 SOLAR ENERGY↗
DOE OSTI2025

Thermodynamic Theory of Proximity Ferroelectricity

Proximity ferroelectricity has recently been reported as a new design paradigm for inducing ferroelectricity, where a nonferroelectric polar material becomes a ferroelectric one by interfacing with a thin ferroelectric layer. Strongly polar materials, such as AlN and ZnO, which were previously unswitchable with an external field below their dielectric breakdown fields, can now be switched with practical coercive fields when they are in intimate proximity to a switchable ferroelectric. Here, we develop a general Landau-Ginzburg theory of proximity ferroelectricity in multilayers of nonferroelectrics and ferroelectrics to analyze their switchability and coercive fields. The theory predicts regimes of both “proximity switching,” where the multilayers collectively switch, and “proximity suppression,” where they collectively do not switch. The mechanism of the proximity ferroelectricity is an internal electric field determined by the polarization of the layers and their relative thickness in a self-consistent manner that renormalizes the double-well ferroelectric potential to lower the steepness of the switching barrier. Further reduction in the coercive field emerges from charged defects in the bulk that act as nucleation centers. The application of the theory to proximity ferroelectricity in Al x−1⁢ Sc x ⁢N/AlN and Zn 1−x ⁢Mg x ⁢O/ZnO bilayers is demonstrated. The theory further predicts that dielectric-ferroelectric and paraelectric-ferroelectric multilayers can potentially lead to induced ferroelectricity in the dielectric or paraelectric layers, resulting in the entire stack being switched, an exciting avenue for new discoveries. This thawing of “frozen ferroelectrics,” paraelectrics, and potentially dielectrics with high dielectric constants promises a large class of new ferroelectrics with exciting prospects for previously unrealizable domain-patterned optoelectronic and memory technologies.

36 MATERIALS SCIENCE↗
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 OSTI2020

Improving AHU Performance by Minimizing Approach Temperature, Reducing Air Maldistribution, and Efficiently Handling Sensible and Latent Loads (Phase 1 Interim Final Technical Report)

Residential air handling units (AHUs) have stayed the same in form and efficiency for the past 30+ years, with incremental improvements made to address safety, functionality, and energy-efficiency. The purpose of this research in Phase I, Topic 9a: Next Generation Residential Air Handlers, was to improve AHU performance by minimizing heat exchanger (HX) approach temperature, reducing air maldistribution, and developing alternative system configurations which more efficiently handle sensible and latent loads. In this research Optimized Thermal Systems (OTS) developed, modeled, and evaluated multiple alternative system concepts. A dual vapor compression system separate sensible and latent cooling (SSLC) concept was studied to inform work on alternative concepts and to show best-case performance benefit. System concepts included ejector enhanced vapor compression cycles, desiccant assisted dehumidification, dual evaporator SSLC, and alternative AHU HX configurations. A dual vapor compression system showed COP improvement of 20%, however, required additional components, increased unit size, and increased cost. Two types of ejector enhanced vapor compression cycles with dual evaporators improved system COP by 9 to 11%, and reduced AHU losses by as much as 18%, with design changes limited to the AHU, no unit physical size increase, and a moderate increase to system first cost. Desiccant assisted air-conditioning required increased air flow rate resulting in higher fan power and the desiccant wheel increased sensible heat load leading to increased compressor power and reduced system COP. Dual evaporator cycles were found to degrade performance due to increased expansion losses. Optimized single slab HX designs used in place of the traditional A-coil HX led to 44–49% reduction in aluminum, 47–60% less refrigerant charge, and improved HX velocity distribution.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Identification and Testing of Electric Vehicle Fast Charger Cybersecurity Mitigations

Fast-charging infrastructure for electric vehicles (EVs) is needed to enable and achieve the national goals of transitioning the vehicle fleet toward more electrification. Idaho National Laboratory, Oak Ridge National Laboratory, and the National Renewable Energy Laboratory (NREL) have jointly worked to identify, evaluate, and mitigate potential cyber-related consequences associated with fast charger systems. NREL contributed by considering cyberattack scenarios and consequences associated with integrating distributed energy resources (DERs) at fast-charging stations. The dynamic nature of fast-charger load profiles would encourage site operators to incorporate solar for energy cost reduction and energy storage for peak demand cost management at future charging facilities with multiple fast chargers at a site. These energy resources would be monitored and coordinated via a site energy management controller with data exchange between devices and local power metering infrastructure; thus, networking between devices and the design of the system becomes important in the overall cybersecurity posture. In addition, component vendors and system operators might have remote interfaces to any of these systems. It is therefore important to understand the breadth of the cyberattack surface and potential strategies to mitigate impacts. This project has focused on components and protocols expected to be found within a local charging site that includes multiple chargers and DER resources. Our methods and results are summarized in this final report.

42 ENGINEERING↗
DOE OSTI2022

A New Search for Low-mass Dark Matter and an Examination and Reduction of the Uncertainty due to the Photoelectric Absorption Cross Section using a Cryogenic Silicon Detector with Single-charge Sensitivity

Many astrophysical observations point to the abundant existence of dark matter (DM) in the universe composed of particles beyond the Standard Model. However despite numerous experiments using different techniques, DM particles have yet to be directly observed. The Super Cryogenic Dark Matter Search (SuperCDMS) SNOLAB experiment will employ silicon and germanium crystal detectors operated at temperatures as low as 15~mK to probe DM interactions using phonon and ionization signals. Recently, R\&D; facilities have developed gram-sized high-voltage eV-scale (HVeV) silicon detectors that achieve single-electron-hole-pair resolution. By probing effective DM-electron interactions, these devices can be used for searches of low-mass DM candidates.This dissertation presents a DM search experiment known as HVeV Run~2 that employs a second-generation HVeV detector operated in an above-ground laboratory at Northwestern University (IL, USA). Energy spectra are obtained from a blind analysis with 0.39 and 1.2\,g-days of exposure with the detector biased at 60 and 100\,V, respectively. The 0.93~gram detector achieves a 3\,eV phonon energy resolution, corresponding to a world-leading charge resolution of 3\,\% of a single electron-hole pair for a detector bias of 100\,V. With charge carrier trapping and impact ionization effects incorporated into the DM signal models, the resulting exclusion limits are reported for inelastic DM-electron scattering for DM masses from 0.5--$10^{4}$\,MeV$/c^{2}$; in the mass range from 1.2--50\,eV$/c^{2}$ the limits for dark photon and axion-like particle absorption are reported.Several DM search experiments, including HVeV Run~2, are sensitive to low-mass DM candidates that rely on the temperature-dependent photoelectric absorption cross section of silicon. However discrepancies in the underlying literature data result in dominating systematic uncertainties on the DM exclusion limits. In order to reduce these systematic uncertainties, this dissertation presents a novel method of making a direct, low-temperature measurement of the photoelectric absorption cross section of silicon at energies near the band gap (1.2--2.8\,eV).

Wilson, Matthew James↗
DOE OSTI2022

Robust estimation of charge carrier diffusivity using transient photoluminescence microscopy

Transient microscopy has emerged as a powerful tool for imaging the diffusion of excitons and free charge carriers in optoelectronic materials. In many excitonic materials, extraction of diffusion coefficients can be simplified because of the linear relationship between signal intensity and local excited state population. However, in materials where transport is dominated by free charge carriers, extracting diffusivities accurately from multidimensional data is complicated by the nonlinear dependence of the measured signal on the local charge carrier density. To obtain accurate estimates of charge carrier diffusivity from transient microscopy data, statistically robust fitting algorithms coupled to efficient 3D numerical solvers that faithfully relate local carrier dynamics to raw experimental measurables are sometimes needed. Here, we provide a detailed numerical framework for modeling the spatiotemporal dynamics of free charge carriers in bulk semiconductors with significant solving speed reduction and for simulating the corresponding transient photoluminescence microscopy data. To demonstrate the utility of this approach, we apply a fitting algorithm using a Markov chain Monte Carlo sampler to experimental data on bulk CdS and methylammonium lead bromide (MAPbBr 3 ) crystals. Parameter analyses reveal that transient photoluminescence microscopy can be used to obtain robust estimates of charge carrier diffusivities in optoelectronic materials of interest, but that other experimental approaches should be used for obtaining carrier recombination constants. Additionally, simplifications can be made to the fitting model depending on the experimental conditions and material systems studied. Our open-source simulation code and fitting algorithm are made freely available to the scientific community.

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

Compromising Charge Generation and Recombination with Asymmetric Molecule for High-Performance Binary Organic Photovoltaics with Over 18% Certified Efficiency

Balancing the charge generation and recombination constitutes a major challenge to break the current limit of organic photovoltaics (OPVs). Here, to address this issue, an asymmetric non-fullerene acceptor, namely the AC9, is developed and high-performance OPV with a champion efficiency of 18.43% (18.1% certified) is demonstrated. This represents the record value among binary OPVs. Comprehensive analysis on exciton dissociation, charge collection, carrier transport, and recombination has been carried out, unveiling that the improved device performance of asymmetric AC9-based OPVs is originated from a better compromise between charge generation and non-radiative charge recombination, compared with the corresponding symmetric ones. This work provides a high-performing molecule and paves the way for high-performance OPVs through asymmetric molecular design.

36 MATERIALS SCIENCE↗