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Find NASA NTRS and DOE OSTI reports about batteries and energy storage. Search electrode materials, lithium-ion batteries and storage systems in indexed report metadata.

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DOE OSTI2021

Optimization of Magnesium-Doped Lithium Metal Anode for High Performance Lithium Metal Batteries through Modeling and Experiment

Lithium (Li)-magnesium (Mg) alloy with limited Mg amount, which can also be called Mg-doped Li (Li-Mg), has been considered as a potential alternative anode for high energy density rechargeable Li metal batteries. However, the optimum doping-content of Mg in Li-Mg anode and the mechanism of the improved performance are not well understood. In this study, density functional theory (DFT) calculations are used to investigate the effect of Mg amount in Li-Mg anode. The Li-Mg with about 5 wt. % Mg (abbreviated as Li-Mg5) has the lowest absorption energy of Li, thus all the surface area can be “controlled” by Mg atoms, leading to the smooth and continuous deposition of Li on the surface around the Mg center. A localized high concentration electrolyte enables Li-Mg5 to exhibit the best cycling stability in Li metal batteries with high-loading cathode and lean electrolyte under 4.4 V high-voltage, which is approaching the demand of practical application. This electrolyte also helps generate an inorganic-rich solid electrolyte interphase, which leads to smooth, compact and less corrosion layer on the Li-Mg5 surface. Both theoretical simulations and experimental results prove that Li-Mg5 has optimum Mg content and gives best battery cycling performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

High‐Performance Al–S Batteries by Spin Polarization Modulation via Catalytic Ni‐MoS 2 Nanosheets

Aluminum–sulfur (Al–S) batteries catalysts with adsorption and catalytic capabilities can effectively improve the slow redox kinetics, but the current research often ignores the effect of optimizing the electronic structure of the catalyst on improving charge transfer and adsorption. Here, in this study, Ni-doped monolayer MoS 2 nanosheets are synthesized and used as a catalytic additive for the sulfur cathode. The addition of Ni promotes spin splitting of 4d orbital of Mo, thereby affecting polarization degree of the basal plane sulfur and making it change from a low spin state to a high spin one. This high spin configuration raises the electron energy level and provides an active electron state to react with aluminum polysulfides (AlPSs), which optimizes the adsorption energy. At the same time, it accelerates electron transfer and lowers the energy barrier for the overall conversion of the polysulfides. Benefiting from these features, Al–S batteries based on rationally designed S@Ni-MoS 2 /C cathodes exhibit a high initial capacity (1603.0 mAh g −1 at 0.5 A g −1 ) and extraordinary cycling stability (0.035% capacity decay rate during 2000 cycles). This study showcases a spin-polarized electronic structure control strategy to enhance catalytic activity, providing a viable approach for developing efficient catalysts for practical Al–S batteries.

Aluminum-sulfur batteries↗

DOE OSTI2022

Customer trust in their utility company and interest in household-level battery storage

Here we seek to contribute to understanding household interest in battery storage, particularly the role of customer trust in their utility company. Using data from a survey of California households, we examine whether customers’ trust in their utility company is associated with their interest in battery storage. We find that customer trust that their utility company acts in their best interest is associated with lower levels of interest. Trust that the utility company is competent has some effect. Perceptions that battery storage has financial and environmental benefits and low nonmonetary costs are also associated with higher levels of interest.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

Hex-C 558 : A new porous metallic carbon allotrope for lithium-ion battery anode

Due to the limited specific capacity of graphite anodes in lithium-ion batteries (LIBs), it is imperative to find alternatives with better performance. Here in this work, we propose, for the first time, a three dimensional (3D) porous metallic 5-5-8 carbon monolith with hexagonal lattice as a potential candidate. With 5-5-8 carbon nanoribbon as the building block, this material, named Hex-C558, goes beyond graphene-nanoribbon-based 3D porous carbon structures. Using first-principles calculations, we show that Hex-C 558 is not only dynamically and thermally stable, but also is energetically more favorable than many other theoretically predicted carbon allotropes. More importantly, Hex-C 558 is metallic with ordered ionic conducting channels and possesses a low mass density of 1.05 gcm -3 , exhibiting great potential for ion-battery applications. As an anode for LIBs, Hex-C558 possesses a large specific capacity of 591 mAhg -1 , low diffusion energy barrier of 0.27 eV (at low Li concentration) and 0.52 eV (at high Li concentration), a low open-circuit voltage of 0.51 V, and a small volume change of 2.4%. This work provides a new route for the design and synthesis of novel carbon materials for battery applications by using pentagon-based building units.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Probing lattice defects in crystalline battery cathode using hard X-ray nanoprobe with data-driven modeling

Lattice defects, e.g., dislocations and grain boundaries, critically impact the properties of crystalline battery cathode materials. A longstanding challenge is to probe the meso–scale heterogeneity and evolution of lattice defects with sensitivity to atomic-scale details. Herein, we tackle this issue with a unique combination of X-ray nanoprobe diffractive imaging and advanced machine learning techniques. The domains with different lattice defect configuration within a single-crystalline LiCoO2 cathode particle are faithfully revealed using our approach. We further visualize the rearrangement of grain boundaries and local crystallinity upon mild thermal annealing. Furthermore, these results pave a direct way to the understanding of crystalline battery materials’ response under external stimuli with high fidelity, which provides valuable empirical guidance to defect-engineering strategies for improving the cathode materials against aggressive battery operation.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Extraction of lithium from battery recycling wastewater using synergistic D2EHPA and TBP

The recycling of spent lithium-ion batteries (LIBs) poses significant challenges, including the generation of large volumes of chemically complex wastewater. The composition of this wastewater is influenced by both the intrinsic chemistry of the batteries and the specific recycling processes employed. Notably, this wastewater contains economically valuable components, such as lithium, which can be recovered. Here, in this study, a solvent extraction (SX) process was investigated as a method to recover lithium from battery recycling wastewater, especially from anode-washing stage. Initially, various commercial extractants were evaluated, including di(2-ethylhexyl)phosphoric acid (D2EHPA), mono-2-ethylhexyl (2-ethylhexyl)phosphonate (PC88A), bis(2,4,4-trimethylpentyl)phosphinic acid (Cyanex 272), 2-hydroxy-5-nonylacetophenone oxime (LIX 84-I), tri-butyl phosphate (TBP), and their combinations. Among these, D2EHPA + TBP demonstrated a synergism to advance and maximize the lithium extraction. Subsequently, the effects of key parameters, including D2EHPA concentration, TBP concentration, contact time, initial pH, and aqueous-to-organic (A/O) phase ratio, were systematically investigated and optimized. A two-stage SX approach was employed to enhance lithium recovery. Under the optimized conditions of 30.0 vol% D2EHPA, 10.0 vol% TBP, 10 min of contact time, and a 1:1 A/O phase ratio, a lithium extraction efficiency of more than 88% in a two-stage solvent extraction was achieved. Lithium was subsequently stripped from the loaded organic solution using sulfuric acid (H 2 SO 4 ). Using 2.0 M H 2 SO 4 , lithium stripping was achieved after two counter-current stripping stages at an organic-to-aqueous (O/A) phase ratio of 6:1. This stripping process enriched the lithium concentration by a factor of four compared to the original lithium concentration in the anode-washing wastewater. The recyclability of the synergistic D2EHPA + TBP system was also evaluated over four extraction-stripping cycles. The results demonstrated that the system maintained high extraction and stripping efficiencies.

D2EHPA↗

DOE OSTI2020

Multiscale model predictive control of battery systems for frequency regulation markets using physics-based models

In this work, we propose a multiscale model predictive control (MPC) framework for stationary battery systems that exploits high-fidelity models to trade-off short-term economic incentives provided by energy and frequency regulation (FR) markets and long-term degradation effects. We find that the MPC framework can drastically reduce long-term degradation while properly responding to FR and energy market signals (compared to MPC formulations that use low-fidelity models). Our results also provide evidence that sophisticated battery models can be embedded within closed-loop MPC simulations by using modern nonlinear programming solvers (we provide an efficient and easy-to-use implementation in Julia). We use insights obtained with our simulations to design a low-complexity MPC formulation that matches the behavior obtained with high-fidelity models. This is done by designing a suitable terminal penalty term that implicitly captures long-term degradation. The results suggest that complex degradation behavior can be accounted for in low-complexity MPC formulations by properly designing the cost function. We believe that our proof-of-concept results can be of industrial relevance, as battery vendors are seeking to participate in fast-changing electricity markets while maintaining asset integrity.

42 ENGINEERING↗

DOE OSTI2020

Well-to-Wheels Analysis of Zero-Emission Plug-In Battery Electric Vehicle Technology for Medium- and Heavy-Duty Trucks

Conventional diesel medium- and heavy-duty vehicles (MHDVs) create large amount of air emissions. With the advancement in technology and reduction in the cost of batteries, plug-in battery electric vehicles (BEVs) are increasingly attractive options for improving energy efficiency and reducing air emissions of MHDVs. In this paper, we compared the well-to-wheels (WTW) greenhouse gases (GHGs) and criteria air pollutant emissions of MHD BEVs with their conventional diesel counterparts across weight classes and vocations. We expanded the Greenhouse gases, Regulated Emissions, and Energy use in Technologies (GREET) model to conduct the WTW analysis of MHDVs. The fuel economy for a wide range of MHDV weight classes and vocations, over various driving cycles, was evaluated using a high-fidelity vehicle dynamic simulation software (Autonomie). The environmental impacts of MHD BEVs are sensitive to the source of electricity used to recharge their batteries. The WTW results show that MHD BEVs significantly improve environmental sustainability of MHDVs by providing deep reductions in WTW GHGs, nitrogen oxides, volatile organic compounds, and carbon monoxide emissions, compared to conventional diesel counterparts. Increasing shares of renewable and natural gas technologies in future national and regional electricity generation are expected to reduce WTW particulate matters and sulfur oxide emissions for further improvement of the environmental performance of MHD BEVs.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2026

Particle Tracking Methods for Battery Precipitation Reactions

Precipitation and deposition reactions at solid–liquid interfaces play a key role in a number of battery chemistries, including Li-ion, so-called “anode free” batteries, zinc-based battery chemistries, and lithium–sulfur, among others. Although models with heterogeneous nucleation and growth phenomena are present in the literature, papers have not to date provided much detail on the numerical algorithms used to track the temporal evolution of the particle size distribution of deposits on electrode surfaces. In this paper we examine several approaches to discretize and track the particle size distribution, demonstrating that common approaches lead to anomalous flattening of the particle size distribution. We conclude by presenting an algorithm that preserves the appropriate particle size distribution during particle growth.

Algorithms↗

DOE OSTI2025

Theory of Cation Solvation in the Helmholtz Layer of Li-Ion Battery Electrolytes

The solvation environments of Li + in conventional nonaqueous battery electrolytes, such as LiPF 6 in mixtures of ethylene carbaronate (EC) and ethyl methyl carbonate (EMC), are often used to rationalize transport properties and solid electrolyte interphase (SEI) formation. Solvation environments in the compact electrical double layer (EDL) next to the electrode, also known as the Helmholtz layer, determine (partially) what species can react to form the SEI, with bulk solvation environments often being used as a proxy. Here, we develop and test a theory of cation solvation in the Helmholtz layer of nonaqueous Li-ion battery electrolytes. First, we validate the theory against bulk and diffuse EDL atomistic molecular dynamics (MD) simulations of LiPF 6 EC/EMC mixtures as a function of surface charge, where we find the theory can qualitatively capture the solvation environments. Next, we turn to the Helmholtz layer, where we find the main effect of the solvation structures next to the electrode is an apparent reduction in the number of binding sites between Li + and the solvents, again where we find reasonable agreement with our developed theory. Finally, by solving a simplified version of the theory, we find that the probability of Li + binding to each solvent remains equal to the bulk probability, suggesting that the bulk solvation environments are a reasonable place to start when understanding battery electrolytes. Our developed formalism can be parametrized from bulk MD simulations and used to predict the solvation environments in the Helmholtz layer through reducing the number of available coordination sites, which can be used to determine what could react and form the SEI.

Helmholtz↗

DOE OSTI2026

Ca Metal Batteries and Sn Anode Alloying: Resolving Misconceptions in Ca–Sn Alloy Formation

Ca metal anode suffers from surface passivation and struggles to effectively plate and strip in conventional Ca electrolytes, making the development of alloy anode for calcium metal battery essential. This work systematically and carefully evaluates the electrochemical formation and feasibility of the Sn anode and its possibility of alloying with Ca using a combination of cyclic voltammetry, scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM/EDS), X-ray diffraction (XRD), and synchrotron transmission X-ray microscopy (TXM). Electrochemical measurements and SEM/EDS analyses indicate apparent Ca alloy formation. However, detailed XRD and TXM characterization reveal substantial lithium-ion involvement when lithium metal is employed as the reference electrode, even in electrolytes with high Ca salt concentrations. These findings highlight a significant risk of misinterpretation: Although limited Ca–Sn alloying may occur, the faster kinetics of Li + can dominate the alloying process, leading to a Li-driven reactions at the Sn anode. In contrast, cells constructed with Ca metal as both reference and counter electrodes exhibit distinct redox features only during the initial cycles, followed by rapid cell failure. The high oxidation currents induce severe Ca passivation, occurring nearly concurrently with Sn dealloying. Overall, this study provides critical insight into the practical limitations and common experimental artifacts associated with Ca metal battery systems and underscores the necessity for rigorous cell design and cautious interpretation when evaluating alloy chemistry in multivalent Ca-based batteries.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Synergistic Anion and Solvent-Derived Interphases Enable Lithium-Ion Batteries under Extreme Conditions

Lithium-ion batteries (LIBs) face increasingly stringent demands as their application expands into new areas, including extreme temperatures and fast charging. To meet these demands, the electrolyte should enable fast lithium-ion transport and form stable interphases on electrodes simultaneously. In practice, however, improving one aspect often compromises another. For instance, the trend toward electrolytes forming anion-derived interphases typically reduces transport efficiency due to weak-solvating solvents. Here, we propose that instead of relying on anions to form the interphase, leveraging both solvents and anions to form interphases can potentially lead to a balancing point between robust interphase formation and effective ion transport. Guided by this design principle, 2,2-difluoroethyl ethyl carbonate (DFDEC) was identified as the promising solvent. With the new electrolyte using DFDEC as the major solvent and lithium bis(fluorosulfonyl) imide (LiFSI) as the salt, graphite||LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) full cells are capable of fast charging and demonstrate long-term cycling stability with a cutoff voltage of 4.5 V. Notably, the battery shows a capacity retention of 84.3% after 500 cycles with an average Coulombic efficiency (CE) as high as 99.93%. This new electrolyte also enables stable battery cycling across a wide temperature range (-20 to 60 °C), with excellent capacity retention.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Five-volt-class high-capacity all-solid-state lithium batteries

Advances in battery technology have been impeded by the voltage constraints of electrolytes. Here, in this study, we present a high-energy all-solid-state battery design featuring >5 V operation and an ultrahigh areal capacity of 35.3 mAh cm −2 ; these attributes were enabled by a highly conductive and ultrahigh-voltage stable fluoride solid electrolyte, LiCl–4Li 2 TiF 6 (1.7 × 10 −5 S cm −1 at 30 °C). LiCl–4Li 2 TiF 6 shields high-voltage spinel oxide cathodes, achieving 106 mAh g −1 at 2C with 75.2% retention over 500 cycles for LiNi 0.5 Mn 1.5 O 4 , sharply contrasting with the conventional LiNbO 3 counterpart, which decomposes and fails to prevent detrimental interfacial degradation. The efficacy of LiCl–4Li 2 TiF 6 is validated across various systems, including LiCoMnO 4 , LiFe 0.5 Mn 1.5 O 4 and pouch-type LiNi 0.5 Mn 1.5 O 4 ||Li (or Ag–C) all-solid-state batteries, and further demonstrated by operability down to 2.3 V with 258 mAh g −1 and ultrathick 1.8-mm electrodes. This shielding layer with >5 V stability introduces a transformative design paradigm by revisiting the previously forbidden high-voltage cathodes.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Are Capacity and Energy Loss Equivalent Metrics for Battery Aging Reporting?

Battery aging in research publications and manufacturer specification sheets for individual cells is commonly reported as capacity (Ah) versus cycle number. However, the key measured quantity in battery-powered devices is energy (Wh), which is derived from integrating capacity with voltage. In this work, we compare the rate of capacity and energy loss across a wide range of Li-ion single-cell cycling studies with different positive electrode chemistries, charge–discharge rates, and temperatures. We find that the relative rate of discharge energy loss varies with cycling conditions. For many cells cycled under moderate conditions, the rate of discharge energy fade is only slightly faster than the rate of discharge capacity fade. However, some cells demonstrated up to a 15% decline in cycle count when 80% energy retention rather than 80% capacity retention was used as the end-of-life metric. These results highlight the importance of reporting cell aging based on energy fade to avoid overestimating battery lifetime in full systems.

batteries↗

DOE OSTI2023

Building-to-Grid Modeling Framework with a Case Study of Battery Systems

Coordinating electricity load shifting operations of multiple buildings has the potential to achieve significant benefits for both building owners and grid operation. In support of this research, this paper develops a novel building-to-grid modeling framework, which uses EnergyPlus to develop physics-based building energy models and GridLAB-D to develop distribution-level grid models. The data exchanges between buildings and distribution-level grid are conducted using Python script and HELICS co-simulation platform. Then, by using this modeling framework, this paper conducts a case study of battery systems in a connected community, which consists of 10 multi-family buildings with appropriately sized batteries. The three scenarios, baseline operation, tolerant to price fluctuations, and opportune usage, are studied. The result displays that, by adopting onsite batteries, both electricity costs for building owners and aggregated peak power demands are reduced.

Building-to-grid, connected community, co-simulati↗

DOE OSTI2020

Direct Measurement of Crossover and Interfacial Resistance of Ion-Exchange Membranes in All-Vanadium Redox Flow Batteries

Among various components commonly used in redox flow batteries (RFBs), the separator plays a significant role, influencing resistance to current as well as capacity decay via unintended crossover. It is well-established that the ohmic overpotential is dominated by the membrane and interfacial resistance in most aqueous RFBs. The ultimate goal of engineering membranes is to improve the ionic conductivity while keeping crossover at a minimum. One of the major issues yet to be addressed is the contribution of interfacial phenomena in the influence of ionic and water transport through the membrane. In this work, we have utilized a novel experimental system capable of measuring the ionic crossover in real-time to quantify the permeability of ionic species. Specifically, we have focused on quantifying the contributions from the interfacial resistance to ionic crossover. The trade-off between the mass and ionic transport impedance caused by the interface of the membranes has been addressed. The MacMullin number has been quantified for a series of electrolyte configurations and a correlation between the ionic conductivity of the contacting electrolyte and the Nafion® membrane has been established. The performance of individual ion-exchange membranes along with a stack of various separators have been explored. We have found that utilizing a stack of membranes is significantly beneficial in reducing the electroactive species crossover in redox flow batteries compared to a single membrane of the same fold thickness. For example, we have demonstrated that the utilization of five layers of Nafion ® 211 membrane reduces the crossover by 37% while only increasing the area-specific resistance (ASR) by 15% compared to a single layer Nafion ® 115 membrane. Therefore, the influence of interfacial impedance in reducing the vanadium ion crossover is substantially higher compared to a corresponding increase in ASR, indicating that mass and ohmic interfacial resistances are dissimilar. We have expanded our analysis to a combination of commercially available ion-exchange membranes and provided a design chart for membrane selection based on the application of interest (short duration/high-performance vs. long-term durability). The results of this study provide a deeper insight into the optimization of all-vanadium redox flow batteries (VRFBs).

UV/Vis spectroscopy↗

NASA NTRSDate not supplied

Recent Developments in Safe Lithium Ion Battery Design for Human Space Flight

This presentation provides an overview of EVA batteries and introduces the concept of designing lithium ion batteries that resist the propagation of a single cell catastrophic failure. Thermal runaway initiation methods are briefly discussed, and the safe performance of the resulting designs is summarized. Approached in an incremental fashion, each subsequent battery design is introduced, ending with a current development for the Exploration EVA spacesuit. Challenges in achieving safe design performance with limited internal volume are briefly discussed and forward work is identified. Video examples of both propagating and non-propagating designs are included.

lithium ion↗

DOE OSTI2024

Strategies on How to Manage Battery Heat Under Fast Charge Conditions

Improvements to battery design often focus on the energy density of the active material and/or utilization of the available active material. Optimizing thermal management design at the cell-level and/or the pack level is key to accomplishing mission-relevant battery design. Measurement of heat signatures at each level helps inform manufacturing at the design, production, and characterization phases. Understanding thermal limitations allows end users to make well-informed decisions on design of durable and safe battery packs.

battery↗