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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Combined density functional theory/kinetic Monte Carlo investigation of surface morphology during cycling of Li-Cu electrodes

In this work, we employed a combined density functional theory and kinetic Monte Carlo approach in order to investigate the nanoscale behavior of lithium stripping and plating on lithium-copper nanoalloys. Density functional theory calculations were used to develop an atom-by-atom understanding of the nucleation behavior of lithium on copper surfaces with different surface morphologies. We found that nanometric pits resulted in significantly more favorable lithium deposition when compared to pristine or lightly-defective Cu surfaces, which is in agreement with previous experimental studies. We then used density functional theory and constrained ab initio molecular dynamics to develop interaction and reaction parameters for a larger-scale kinetic Monte Carlo model in order to provide insight into the stripping and plating behavior of nanostructured Li-Cu nanoalloy anodes. Substantial losses in capacity and strong indications of morphological change were observed for a wide range of Cu:Li ratios over 100 cycles. We observed a complex relationship between the nanoparticle composition and the properties of the formed solid-electrolyte interphase.

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

Co-optimization of nuclear reactor flexible power operation and maintenance scheduling

As flexible power operation of nuclear power plants becomes more attractive due to the reduction in fossil-fueled dispatchable generation on energy grids, finding optimal power production strategies that balance revenue generation with operational concerns becomes more complex. This article presents a general framework to aid operators in designing economically optimal long term dispatch strategies for nuclear power plants. The principal novelty is the linking of estimated system remaining useable life (RUL) to strategic operational decisions. It is shown that, depending on the relationship between the fixed costs from maintenance and the associated lost revenue from an outage, it can be economically optimal in the long term to delay a maintenance outage and not perform this alongside refueling. For a given relationship between power ramping and degradation, optimal strategies were found that discouraged load following in some situations while minimizing unnecessary maintenance. It is shown that heavy load following can cause maintenance and refueling outages to diverge due to their inverse relationships with respect to load following, potentially leading to a significant loss in capacity factor. As a result, this general framework can be applied to specific reactor dispatch allowing operators to adapt operational strategies as future grid conditions change.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Long-life LiNi 0.5 Mn 1.5 O 4 /graphite lithium-ion cells with an artificial graphite-electrolyte interface

The high operating voltage of a spinel LiNi 0.5 Mn 1.5 O 4 (LNMO) cathode leads to electrolyte decomposition and accelerated deterioration of the electrode/electrolyte interface in lithium-ion cells. Aggressive side reactions prevent long-term cycling and hinder its practical application. Advanced characterization shows that the high-voltage operation makes the graphite anode react with the electrolyte, particularly with the lithium salt in the electrolyte, resulting in massive active lithium inventory loss and capacity fade. The side reactions at the graphite are identified as the main culprit for the LNMO/graphite full cell decay. Here, we demonstrate that an artificial solid-electrolyte interface layer consisting of an ultra-thin Al 2 O 3 film, generated via atomic layer deposition (ALD) at the graphite surface, can successfully isolate the graphite from the electrolyte and inhibit the undesired reactions. Consequently, the capacity and cycling stability of the LNMO/graphite cell are drastically improved. After 300 cycles, the capacity retention of LNMO/graphite cell increases from 57.7% to 98.6% with the ALD-coated graphite. Furthermore, our findings provide valuable insights into the LNMO/graphite cell degradation and suggest a simple and robust, yet highly effective, approach for the practical viability of high-voltage lithium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2021

Quantifying the Influence of Charge Rate and Cathode-Particle Architectures on Degradation of Li-Ion Cells Through 3D Continuum-Level Damage Models

In this article, we develop a 3D, continuum-level damage model implemented on statistically generated LiNi 0.5 Mn 0.3 Co 0.2 O (NMC 532) secondary cathode particles. The primary motivation of the particle-level model is to inform cathode-particle design through detailed exploration of the influence of secondary and primary particle sizes on the damage predicted during operation, and determine charging profiles that reduce cathode fracture. The model considers NMC 532 secondary particles containing an agglomeration of anisotropic, randomly oriented grains. These brittle, Ni-based cathodes are prone to mechanical degradation, which reduces overall battery cycle life. The model predicts that secondary-particle fracture is primarily due to non-ideal grain interactions and high-rate charge demands. The model predicts that small secondary-particles with large grains develop significantly less damage than larger secondary particles with small grains. The model predicts most of the chemo-mechanical damage accumulates in the first few cycles. The chemo-mechanical model predicts monotonically increasing capacity fade with cycling and rate. Comparing to experimental results, the model is well suited for capturing initial capacity fade mechanisms, but additional physics is required to capture long-term capacity fade effects.

25 ENERGY STORAGE↗
DOE OSTI2019

Steam-Stable Basic Immobilized Amine Sorbent Pellets for CO 2 Capture Under Practical Conditions

Pelletization of basic immobilized amine sorbent (BIAS) particles is required to improve their mechanical strength and facilitate their practical CO 2 capture application under fixed or dynamic reactor conditions. Herein, we utilized two methods to prepare amine-functionalized BIAS pellets. Method (ii-a) involved combining latex polychloroprene (PC)/polyamine solutions with fly ash (FA)/BIAS powder to form sorbent pellets. Alternatively, method (ii-b) entailed shaping and drying wet pastes of binder solution plus FA/SiO 2 powder into pellet supports. These supports were then functionalized with leach-resistant polyethylenimine MW = 800 (PEI 800 )/N-N-diglycidyl-4-glycidyloxyaniline (tri-epoxide cross-linker, E3) or ethylenamine E100/E3 mixtures. All pellets were screened for CO 2 capture by thermogravimetric analysis (dry 14% CO 2 /N 2 , 55–75 °C), H 2 O stability by accelerated water washing, and mechanical strength by crush and ball-mill attrition testing. The mechanism of superior method (ii-b) pellet formation was uncovered by N 2 physisorption measurements, diffuse reflectance infrared Fourier transform spectroscopy, and scanning electron microscopy. Extended fixed bed testing of optimum E3/PEI 800 -0.13/1 pellets under practical conditions revealed complete CO 2 capture stability of 1.5 mmol CO 2 /g after 48 h of continuous steam exposure (7.2% H 2 O/He, 105 °C) and minimal 14.6% loss in capacity after 75 hours of combined CO 2 capture cycling and steam treating (48 h). This slight oxidative degradation could be alleviated by incorporating a K 2 CO 3 antioxidant into the pellet formulation. Overall, the robust physiochemical properties of the polyamine/cross-linker method (ii-b) pellets confirm their suitability for pilot-scale testing.

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

Lithium-Ion Battery Life Model with Electrode Cracking and Early-Life Break-in Processes

This paper develops a physically justified reduced-order capacity fade model from accelerated calendar- and cycle-aging data for 32 lithium-ion (Li-ion) graphite/nickel-manganese-cobalt (NMC) cells. The large data set reveals temperature-, charge C-rate-, depth-of-discharge-, and state of charge (SOC)-dependent degradation patterns that would be unobserved in a smaller test matrix. Model structure is informed by incremental capacity analysis that shows loss of lithium inventory and cathode-material loss as the dominant capacity fade mechanisms. The model includes terms attributable to solid-electrolyte interface (SEI) growth, electrode cracking, cycling-driven acceleration of SEI growth, and "break-in" mechanisms that slightly decrease or increase available Li inventory early in life. The study explores what mathematical couplings of these mechanisms best describe calendar aging, cycle aging, and mixed calendar/cycle aging. Various approaches are discussed for extracting relevant stress factors from complex cycling profiles to predict lifetime during real-world battery loads using models trained on constant-current laboratory test results. The complexity of the present human-driven model identification process motivates future work in machine learning to more widely search and statistically discern the optimal model that correctly extrapolates capacity fade based on physical knowledge.

25 ENERGY STORAGE↗
DOE OSTI2025

A Review of Value of Solar Studies In Theory and In Practice

This brief summarizes a collection of state- and utility-commissioned value-of-solar (VoS) studies and related literature, with a focus on who commissioned the study, which value and cost categories were discussed and/or quantified, and the methods used. Our objective is to compile information on prior VoS studies to inform state regulators and other stakeholders that may pursue related studies or integrate findings into rate design. The brief is organized into three parts: 1) an introduction to distributed solar photovoltaic (DPV) compensation; 2) a review of theoretical research on VoS; and 3) a review of VoS studies. The vast majority of VoS studies have served an informational role of quantifying the net benefits of PV. Three studies were commissioned in states or utility service territories that subsequently implemented VoS tariffs in California, New York, and Austin, Texas. When applied as a tariff, VoS aims to compensate PV output as efficiently as possible by doing so at rates that reflect the marginal benefits and costs of PV through value and cost categories that may vary temporally and/or geographically. This could lead to higher compensation in locations and times where more PV output is more valuable and consequently drive adoption in those locations to provide more societal benefits. Value and cost factors can be broadly grouped into five categories: generation, transmission, distribution, other utility, and other social categories. Those conducting VoS studies must weigh various tradeoffs when deciding which categories to include and quantify. Tradeoffs include prioritizing values based on their magnitude of value or cost impact, as well as taking into account the feasibility of data collection and accurate quantification. Values of higher magnitude and estimation feasibility are quantified in the majority of studies, including the earliest of studies conducted in the 2000s and 2010s. Additionally, some values of higher magnitude but low feasibility in the earliest of studies have become quantifiable in recent years. There are some values with low average system-wide levels but very high magnitude in specific locations or hours. The value magnitude in some cases can be tied to DPV penetration with low value in areas with little congestion and/or low penetration and vice versa. In these cases, values that are easier to quantify are often incorporated, while those that are more difficult are often addressed via a placeholder value. The placeholder value is paired with a discussion around data needs and methods to improve future estimates, as well as a conversation about when these value categories may increase in magnitude and necessitate more rigorous quantification. This brief summarizes findings from two meta-analyses of VoS studies that took place between 2005 and 2018, as well as findings from four additional studies published from 2018 to 2023. Table ES-1 summarizes the various value and cost categories included in each respective study and whether they were quantified, discussed, or omitted. Values such as avoided energy, capacity, transmission capacity, line losses, and avoided environmental costs are quantified in every study. Some categories were deemed harder to quantify and less impactful at the time of the study, so they were discussed but not quantified (e.g., ancillary services). Other categories, including many at the distribution level, were very locationally and/or temporally specific and dependent on high DPV penetration. These were sometimes quantified and at other times discussed. Notably, when it came to utility costs, integration costs were discussed in all cases, though they were deemed to have a small impact. Other utility costs were omitted for the most part; however, the utility-commissioned study (by NorthWestern Energy in Montana) included both lost utility revenue and programmatic/administrative cost categories. While there are some similarities across studies, each had fairly unique methods that are detailed in the body of this brief.

14 SOLAR ENERGY↗
DOE OSTI2022

Quantifying Lithium Ion Exchange in Solid Electrolyte Interphase (SEI) on Graphite Anode Surfaces

Solid Electrolyte Interphase (SEI) has been identified as the most important and least understood component in lithium-ion batteries. Despite extensive studies in the past two decades, a few mysteries remain: what is the chemical form of and degree of mobility of Li + in the interphase? What fraction of Li + is permanently immobilized in the SEI, while the rest are still able to participate in the cell reactions via the ion-exchange process with Li + in the electrolyte? This study attempted to answer, in part, these questions by using 6 Li and 7 Li-isotopes to label SEIs and electrolytes, and then quantifying the distribution of permanently immobilized and ion-exchangeable Li + with solid-state NMR and ToF-SIMS. The results showed that the majority of Li + were exchanged after one SEI formation cycle, and a complete exchange after 25 cycles. Ion exchange by diffusion based on concentration gradient in the absence of applied potential also occurred simultaneously. This knowledge will provide a foundation for not only understanding but also designing better SEIs for future battery chemistries.

25 ENERGY STORAGE↗
DOE OSTI2021

Modeling Lithium Diffusion in Battery Cathodes Considering Chemo-Mechanically Induced Damage

This talk will present a 3D, continuum-level damage model for simulating Lithium diffusion within generated Li_{x}Ni_{0.5}Mn_{0.3}Co_{0.2} (NMC 532) secondary cathode particles. The primary motivation of the particle-level model is to inform cathode-particle design and determine charging profiles that reduce cathode fracture. The model considers NMC 532 secondary particles containing an agglomeration of anisotropic, randomly oriented grains. The model predicts that secondary-particle fracture is primarily due to non-ideal grain interactions with slight dependence on high-rate charge demands. The model predicts that small secondary-particles with large grains develop significantly less damage than larger secondary particles with small grains. Finally, the model predicts most of the chemo-mechanical damage accumulates in the first high-rate cycles. This chemo-mechanical “damage saturation” effect indicates that initial secondary-particle fracture occurs within the first few cycles, while long-term cathode degradation is not solely chemo-mechanically induced.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Hydraulic Testing of the Lost Lake Aquifer Near Recovery Well RWM019

An aquifer pumping test was conducted on the Lost Lake Aquifer Zone (LLAZ) at the recently installed recovery well RWM019 in accordance with the approved test plan (Dixon, 2020). The objective of the testing was to determine baseline well performance parameters and aquifer hydraulic conductivity. This testing consisted of a step-drawdown test to determine well performance properties, a constant pumping rate aquifer test to determine aquifer hydraulic properties, and a post-test aquifer recovery monitoring period also used to estimate aquifer hydraulic properties. Well performance parameters determined included specific capacity, well efficiency, and head loss coefficients. The specific capacity of RWM019 was determined to be approximately 2.6 gpm/ft of drawdown based on the final step of the step-drawdown test. Well efficiency was inversely related to pumping rate and decreased from 87% to 81% over a pumping range of approximately 49 to 79 gpm. The aquifer head loss coefficient was determined to be 2.3 ft/ft 3 /min and the well loss coefficient was determined to be 0.05 min 2 /ft 5 .

42 ENGINEERING↗
DOE OSTI2025

On the Efficacy of Repeat Voltage Holds for Conditioning and Calendar Life Testing of Graphite and Silicon Cells

Voltage-hold (V-hold) protocols have shown promise toward calendar lifetime analysis of cells with graphite (Gr) and silicon (Si) anodes. In this work, repeat V-holds are performed on Gr and Si cells paired with lithium iron phosphate cathodes to delineate their beneficial role in formation and conditioning. We find that V-hold at the top of charge supplements constant current cycling in conditioning the cell to higher capacities for both Gr and Si cells after the first V-hold. A reduced order model provides the irreversible capacity proportions of each V-hold. With each repeat V-hold, parasitic loss of lithium to the solid electrolyte interphase (SEI) decreases on both Gr and Si cells. Gr cells show the square-root-of-time capacity loss behavior within 200 h of V-hold, indicative of its fast relaxation and low impact of reference performance test cycles on the SEI growth. Lifetime estimates from repeat V-holds on Gr can reach years. Si exhibits longer transition times from kinetic to diffusion-limited SEI growth, evidenced by the 400 h and 200 h holds showing square-root-of-time and linear behavior, respectively. Lifetime predictions from repeat V-holds on Si only reach 1–2 months, highlighting its limitations. Recommended duration of V-holds for Si cells should be ≥400 h.

25 ENERGY STORAGE↗
DOE OSTI2022

Multimodal quantification of degradation pathways during extreme fast charging of lithium-ion batteries

Enabling fast charging of Li-ion batteries will be a key step towards realizing the technology's full potential in electric vehicles. Currently, fast charging is limited by a variety of processes that reduce cell capacity upon extended cycling. Using a multimodal approach combining incremental capacity analysis (dQ/dV), high energy X-ray diffraction (HEXRD), and mass spectrometry titration (MST), we identify specific degradation mechanisms—including Li plating, dead Li x C 6 formation, Li 2 C 2 formation, solid carbonate solid-electrolyte interphase (SEI) deposition, and loss of positive electrode active material (LAM PE )—that occur during extended fast charge cycling. We find that Li plating is the major source of capacity loss in cells cycled at 6C, while non-carbonate SEI species deposition on the graphite anode is the main source of capacity loss when cycled at 4C. We also study local degradative phenomena by examining specific ~1–5 cm 2 regions of the cells using HEXRD and MST. Here, we find that plated Li is often collocated with dead Li x C 6 , Li 2 C 2 , and solid carbonate SEI species, and these additional species cumulatively account for ~20% of the capacity lost during 6C cycling. Finally, in a cell with an anomalously high amount of LAM PE (quantified via dQ/dV), we find that regions of cathode degradation were accompanied by non-carbonate SEI products on the adjacent region of the anode. We postulate that this phenomenon arises due to crosstalk between the electrodes, wherein soluble electrolyte oxidation products formed at the delithiated cathode migrate to the graphite anode and are ultimately deposited on the graphite surface. This work demonstrates the utility of combining multiple characterization techniques to reveal a more holistic understanding of degradative phenomena that occur across multiple length scales during fast charge.

25 ENERGY STORAGE↗
DOE OSTI2025

Direct Prelithiation of Silicon-Based Composite Electrodes via Island-like Thermal Evaporation

Irreversible losses of Li during solid electrolyte interface (SEI) conditioning is a key contributor to the lower specific capacities observed in silicon-containing Li-ion batteries. Herein, thermal evaporation of between 1 and 20 µm of Li onto Si-based composite anodes has been investigated as a prelithiation method to account for such losses. To account for mechanical strain caused by Li-Si alloying during the deposition, a stainless-steel mesh is applied to the electrodes before prelithiation to form “island-like” deposition on the electrode surface. The open circuit potential was also found to decrease as a function of increased Li evaporation, consistent with the potentials of electrochemically prepared LixSi alloys. Prelithiating to account for irreversible Li losses to SEI formation resulted in full cells with a 15.8% increase in initial coulombic efficiency and a 47.8% reduction in irreversible capacity loss after SEI formation cycling. Subsequent C/3 cycling showed up to a 62.9% increase in specific capacity in prelithiated cells. X-ray photoelectron spectroscopy (XPS) revealed differences in the SEI composition that was formed by electrochemical cycling and reactively formed in prelithiated cells upon exposure to Gen2 + 3% FEC electrolyte. The reactively formed SEI from the spontaneous reaction with lithiated silicon was carbonate-rich while the electrochemical SEI formation showed significantly more LiPFx species, which could play a role in overall cycling performance.

Musgrove, Amanda↗
DOE OSTI2021

Significant life extension of lithium-ion batteries using compact metallic lithium reservoir with passive control

Both traditional graphite-based lithium-ion batteries and next generation silicon-based chemistries suffer significant capacity fade from loss of cyclable lithium due to continued solid-electrolyte interphase growth. A possible engineering solution to maintaining the capacity of cells is incorporating a metallic lithium reservoir and discharging the reservoir into a working electrode to make up for lost cyclable lithium. Here, metallic lithium reservoirs are inserted into both pouch- and cylindrical-format cells. Significant capacity recovery and lifetime extension are demonstrated for traditional graphite and Si/graphite-based cells. In this work, a combination of post-mortem characterization and modeling provide insight into how the lithium distribution as a function of position from reservoir vary with recovery rate. The potential of using passive control to potentially eliminate the need for extra wiring for the third electrode is explored using a simple resistor.

25 ENERGY STORAGE↗
DOE OSTI2021

Techno-Economic Impact of Partial String Failure in Multi-string Energy Storage Systems

Electric utilities and large industrial/commercial customers, which integrate multi-MW multi-string energy storage systems (ESS), are typically at a significant risk of string failure. This results in the loss of system performance and capacity. In order to evaluate the accurate costs and benefits associated with a particular battery system, it is essential to incorporate the costs associated with battery string failure and, as a result, reduced capacity. This report analyzes how the economic losses can be estimated based on market rules and ESS availability. A framework for calculation of economic losses is developed and implemented with an illustrative string failure case for Independent System Operator (ISO-NE) forward capacity market. Further scenarios and case studies are analyzed by varying the probability of string failure as well as the capacity bid into the market. These scenarios are used to assess the variability of economic losses and the impact of string failure on the final realized benefits from the battery's market participation.

Fotedar, Vanshika↗
DOE OSTI2021

Techno-Economic Impact of Partial String Failurein Multi-string Energy Storage Systems

Electric utilities and large industrial/commercial customers, which integrate multi-MW multi-string energy storage systems (ESS), are typically at a significant risk of string failure. This results in loss of system performance and capacity. In order to evaluate the accurate costs and benefits associated with a particular battery system, it is essential to incorporate the costs associated with battery string failure and, as a result, reduced capacity. This report analyzes how the economic losses can be estimated based on market rules and ESS availability. A framework for calculation of economic losses is developed and implemented with an illustrative string failure case for Independent System Operator (ISO-NE) forward capacity market. Further scenarios and case studies are analyzed by varying the probability of string failure as well as the capacity bid into the market. These scenarios are used to assess the variability of economic losses and the impact of string failure on final realized benefits from the battery's market participation.

Fotedar, Vanshika↗
DOE OSTI2020

Fluorination effect for stabilizing cationic and anionic redox activities in cation-disordered cathode materials

We see that cation-disordered Li-excess cathodes with oxygen redox reactions are promising candidates for high-energy-density Li ion batteries. Nevertheless, the oxygen redox process that is required for the high capacity often comes with the oxygen loss, which leads to severe capacity degradation and voltage decay. In this work, we have successfully synthesized a series of Li-excess cation-disordered cathodes (Li 1.2 Mn 0.4+x Ti 0.4-x O 2-x Fx) (0 ≤ x ≤ 0.2) with different fluorine (F) contents. The electrochemical performance results show that the Li 1.2 Mn 0.55 Ti 0.25 O 1.85 F 0.15 (LMTOF0.15) exhibits the highest reversible capacity (275 mAh g -1 , under 30 mA g -1 ), cyclability, and voltage retentions. The mapping of resonant inelastic X-ray scattering (mRIXS) and differential electrochemical mass spectroscopy (DEMS) results reveal that the fluorination enhances the reversible lattice oxygen redox reaction while suppressing irreversible gas release and surface reactions. The X-ray Absorption Spectroscopy (XAS) during the initial two cycles shows that F-substitution alleviates the reduction of the Mn valence state during the whole (dis)charge processes in the bulk and at the surface of the material, results in higher average discharge voltage. In addition, the introduction of F improves the structural stability and suppresses local lattice distortion of the material. Therefore, LMTOF 0.15 is able to cycle with smaller polarization, less interfacial side reaction and Mn dissolution, and therefore results in enhanced cyclability. This work provides a comprehensive understanding of the fluorination effect on the cationic and anionic redox activities in cation-disordered Li-excess cathodes.

25 ENERGY STORAGE↗