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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Permafrost thaw with warming reduces microbial metabolic capacities in subsurface soils

Abstract Microorganisms are major constituents of the total biomass in permafrost regions, whose underlain soils are frozen for at least two consecutive years. To understand potential microbial responses to climate change, here we examined microbial community compositions and functional capacities across four soil depths in an Alaska tundra site. We showed that a 5‐year warming treatment increased soil thaw depth by 25.7% ( p = .011) within the deep organic layer (15–25 cm). Concurrently, warming reduced 37% of bacterial abundance and 64% of fungal abundances in the deep organic layer, while it did not affect microbial abundance in other soil layers (i.e., 0–5, 5–15, and 45–55 cm). Warming treatment altered fungal community composition and microbial functional structure ( p < .050), but not bacterial community composition. Using a functional gene array, we found that the relative abundances of a variety of carbon (C)‐decomposing, iron‐reducing, and sulphate‐reducing genes in the deep organic layer were decreased, which was not observed by the shotgun sequencing‐based metagenomics analysis of those samples. To explain the reduced metabolic capacities, we found that warming treatment elicited higher deterministic environmental filtering, which could be linked to water‐saturated time, soil moisture, and soil thaw duration. In contrast, plant factors showed little influence on microbial communities in subsurface soils below 15 cm, despite a 25.2% higher ( p < .05) aboveground plant biomass by warming treatment. Collectively, we demonstrate that microbial metabolic capacities in subsurface soils are reduced, probably arising from enhanced thaw by warming.

Wu, Linwei↗
DOE OSTI2022

Impacts of Solvent Washing on the Electrochemical Remediation of Commercial End-of-Life Cathodes

Changes to surface structure and chemistry occurring throughout the functional lifetime of lithium-ion batteries (LIBs) may impact the effectiveness of end-of-life rejuvenation methods. Solvent washing prior to electrochemical relithiation is shown to both increase relithiation efficacy and beneficially alter the interfacial chemistry of heavily degraded industrial cathode material. Four common solvents (acetone, diethyl carbonate, isopropyl alcohol, propylene carbonate) are employed to investigate the role of varying physicochemical solvent properties on the mechanism of capacity recovery. Electrochemical (dQ/dV, EIS), structural (XRD), and chemical (SPME-GC-MS) analysis techniques are employed to comprehensively analyze solvent-cathode interactions. Highly nucleophilic solvents (acetone, DEC) are found to reduce cathode charge-transfer impedance and enable stable impedance growth throughout subsequent cycling. The use of nucleophilic solvents under mechanically aggressive washing conditions may also enable the reintroduction of bulk lattice oxygen, thereby restoring anionic redox capacity. Further, the four solvents are found to selectively remove a subset of surface species from the aged cathode material, including residual electrolyte, additives, and electrolyte-additive reaction products, which are qualitatively analyzed. Surface species removal by each solvent is correlated with the electrochemical performance of the correspondingly washed cathode, highlighting the importance of an optimized washing protocol to effective remediation in the context of direct LIB recycling. For the material under study, the use of a simple acetone washing protocol prior to electrochemical relithiation enables up to 174% capacity recovery relative to unwashed/relithiated black mass.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Waiting in Queue: A Historical Evaluation of Interconnection Policy

Both states and Independent System Operators (ISO)/Regional Transmission Organizations (RTO) have struggled with long wait times in interconnection queues. As a result, numerous reforms have been proposed to expedite the connection of new resources to the grid. This paper conducts a quantitative analysis of two of these policies: one providing detail hosting capacity information in Massachusetts, the other experimenting with cost allocation in New York. We find that both policies led to a statistically significant decrease in the times projects spend pending in interconnection queues, with New York seeing a small drop in days pending, and Massachusetts seeing a much larger one. We also include an analysis of how energy storage is impacts queue time in these states. These results can help inform regulators who are weighing reforms to interconnection policies, with the goal of reducing wait times.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

How Cooperatively Folding Are Homopolymer Molecular Knots?

Detailed thermodynamic analysis of complex systems with multiple stable configurational states allows for insight into the cooperativity of each individual transition. In this work, we derive a heat capacity decomposition comprising contributions from each individual configurational state, which together sum to a baseline heat capacity, and contributions from each state-to-state transition. We apply this analysis framework to a series of replica exchange molecular dynamics simulations of linear and 1-1 coarse-grained homo-oligomer models, which fold into stable, configurationally well-defined molecular knots, in order to better understand the parameters leading to stable and cooperative folding of these knots. We find that a stiff harmonic backbone bending angle potential is key to achieving knots with specific 3D structures. Tuning the backbone equilibrium angle in small increments yields a variety of knot topologies. Populations of different knotted states as a function of temperature can also be manipulated by tuning the backbone torsion stiffness or by adding side-chain beads. We find that sharp total heat capacity peaks for the homo-oligomer knots are largely due to a coil-to-globule transition rather than a cooperative knotting step. Furthermore, in some cases, the cooperativity of globule-to-knot and coil-to-globule transitions is comparable, suggesting that highly cooperative folding to knotted structures can be achieved by refining the model parameters or adding sequence specificity.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Consumer Benefits of Clean Energy: Energy Efficiency

Meeting national and state decarbonization goals requires a transition to clean energy technologies. Energy efficiency, demand flexibility, renewable energy and storage can reduce consumers’ electricity bills, lower total electricity system costs, and provide health and resilience benefits. Berkeley Lab developed a series of briefs that explore these consumer benefits of a clean energy transition. This brief focuses on energy efficiency benefits, and builds on prior analysis from Berkeley Lab’s Cost of Saved Energy database. We show that energy efficiency remains a low-cost energy and capacity resource; the levelized cost of saving energy for the programs included in the analysis is $\$0.02$/kilowatt-hour and the cost of saving peak demand is less $\$120$/kilowatt. Understanding the impact of the program mix, portfolio size, and duration of implementation for customer-funded energy efficiency portfolios can guide regulatory oversight of these programs, help utilities better utilize energy efficiency as a resource, and inform building energy decarbonization policies.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Exosomes secreted from mesenchymal stem cells mediate the regeneration of endothelial cells treated with rapamycin by delivering pro-angiogenic microRNAs

Highlights: • MSC-derived exosomes play an important role in promoting endothelial regeneration treated with rapamycin in vitro. • A distinct class of exosomal miRNAs is identified to be tightly related to endothelial regeneration. • The therapeutic effects of MSC-exosomes may be ascribed to the delivery of pro-angiogenic miRNAs to endothelial cells. • MSC-exosomes may serve as a cell-free therapy for clinical treatment of delayed endothelial healing after DES implantation. Delayed endothelial healing after drug eluting stent (DES) implantation is a critical clinical problem in treatment of coronary artery diseases. Exosomes exhibit proangiogenic potential in a variety of ischemic diseases. However, the association of exosomes with endothelial regeneration after DES implantation has been rarely reported. In this study, we aimed to investigate the therapeutic effects of mesenchymal stem cell (MSC)-derived exosomes on endothelial cells treated with rapamycin and explore the potential mechanisms of MSC-derived exosomes in promoting endothelial regeneration. Exosomes were isolated from MSCs by ultracentrifugation and identified by transmission electron microscopy, nanoparticle tracking analysis, and Western blot assay. The in vitro effects of MSC-derived exosomes on the proliferation and migration of endothelial cells treated with rapamycin were evaluated by integrated experiment, cell counting kit-8, scratch, tube formation, and transwell assays. And the apoptosis of rapamycin-induced endothelial cells loaded with MSC-derived exosomes was detected using TUNEL and Annexin-V FITC and PI double-staining assays. The microRNA (miRNA) cargo of MSC-derived exosomes was identified by high-throughput RNA sequencing. Pro-angiogenic miRNAs and key pathways were further characterized. Our results indicated that MSC-derived exosomes could be ingested into umbilical vein endothelial cells (HUVECs) and significantly enhanced cell proliferation rate, migratory and tube-forming capabilities in vitro. MSC-derived exosomes also inhibited the apoptosis of HUVECs induced by rapamycin. A distinct class of exosomal miRNAs was further identified, including six miRNAs tightly related to neovasculogenesis. Silencing the expression of exosomal miRNA-21–5p and let-7c-5p attenuated the pro-proliferative and pro-migratory capacity of MSC-derived exosomes. Moreover, functional enrichment analysis indicated that metabolic pathways might contribute to reendothelialization. This study highlights a proregenerative effect of MSC-derived exosomes in vitro, which may be partly explained by the delivery of pro-angiogenic miRNAs to endothelial cells.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Bench-Scale Development of Promoted High-Capacity Structured Sorbents (Final Technical Report)

The project objective was to develop high-capacity structured sorbent capable of achieving low CO 2 removal from air. The sorbent framework consists of an amine-functionalized onto hydrophobic polymer backbone with an added promoter. The functionalized amine provides high CO 2 capacity and adsorption rates and the polymer backbone to reduce water uptake. For the sorbent development, multiple functionalized amines and promoters were assessed to select a candidate that achieved high CO 2 capacity, high adsorption rate, and high stability. A sorbent-coated filter design was selected as the structured sorbent, which provides high sorbent loading capacity and contains an electrically conductive nonwoven filter substrate that can be Joule-heated to provide efficient utilization of available electricity for sorbent regeneration. A commercial partner operated a pilot filter manufacturing line to produce the filter panels coated with the developed sorbent. A 1 kg CO 2 /day bench unit was designed and fabricated to test the structured filter sorbent. The key achievements from the structured sorbent development activity were demonstrating that existing filter industrial-scale processes can be used for manufacturing Susteon’s structured sorbent and completing a proof-of-concept demonstration of the commercially manufactured structured sorbent filters for CO 2 capture from air with direct, Joule-heated regeneration. A techno-economic assessment with sensitivity analysis was conducted on a 100,000 TPY facility with 85% operating capacity. Through sorbent optimization and process design improvements, it is estimated that the cost of capture was reduced from $\$$349/tCO 2 to $\$$241/tCO 2 . The TEA projects further reductions to $165/tCO 2 through enhancements in CO 2 adsorption rate and sorbent capacity and reducing manufacturing and scale up risks. A life cycle analysis was conducted on the same 100,000 TPY facility and confirmed that the facility’s electricity demand drives its greenhouse gas impact. It was determined that electricity supplied through the current grid mix would result in net-positive CO 2 emissions and that achieving net-negative emissions is only possible by powering the system with renewable electricity or fossil fuel sources equipped with carbon capture and sequestration.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Methane Adsorption on Heteroatom-Modified Maquettes of Porous Carbon Surfaces

Experimental and theoretical studies disagree on the energetics of methane adsorption on carbon materials. However, this information is critical for the rational design and optimization of the structure and composition of adsorbents for natural gas storage. The delicate nature of dispersion interactions, polarization of both the adsorbent and the adsorbate, interplay between H-bonding and tetrel bonding, and induced dipole/Coulomb interactions inherent to methane physisorption require computational treatment at the highest possible level of theory. In this study, we employed the smallest reasonable computational model, a maquette of porous carbon surfaces with a central site for substitution and methane binding. The most accurate predictions of methane adsorption energetics were achieved by electron-correlated molecular orbital theory CCSD(T) and hybrid density functional theory MN15 calculations employing a saturated, all-electron basis set. Here, the characteristic geometry of methane adsorption on a carbon surface (“lander approach”) arises due to bonding interactions of the adsorbent π-system with the proximal H–C bonds of methane, in addition to tetrel bonding between the antibonding orbital of the distal C–H bond and the central atom of the maquette (C, B, or N). The polarization of the electron density, structural deformations, and the comprehensive energetic analysis clearly indicate a ∼3 kJ mol –1 preference for methane binding on the N-substituted maquette. The B-substituted maquette showed a comparable or lower binding energy than the unsubstituted, pure C model, depending on the level of theory employed. The calculated thermodynamic results indicate a strategy for incorporating electron-enriched substitutions (e.g., N) into carbon materials as a way to increase methane storage capacity over electron-deficient (e.g., B) modifications. The thermochemical analysis was revised for establishing a conceptual agreement between the experimental isosteric heat of adsorption and the binding enthalpies from statistical thermodynamics principles.

03 NATURAL GAS↗
DOE OSTI2022

Alternate Synthesis Method for High-Performance Manganese Rich Cation Disordered Rocksalt Cathodes

Cation-disordered rocksalt (DRX) cathodes have recently emerged as a promising class of cobalt-free, high-capacity cathodes for lithium-ion batteries. To facilitate their commercialization, the development of scalable synthesis techniques providing control over composition and morphology is critical. To this end, a sol-gel synthesis route to prepare Mn-rich DRX cathodes with high capacities is presented here. Several compositions with varied Mn content and nominal F doping are successfully prepared using this technique. In-situ X-ray diffraction measurements demonstrate that DRX formation proceeds at moderate temperature (800 °C) through the sol-gel route, which enables intimate mixing among reactive intermediate phases that form at lower temperatures. All synthesized compositions possess cation short-range order, as evidenced by neutron pair distribution function and electron diffraction analysis. These DRX materials demonstrate promising electrochemical performance with reversible capacities up to 275 mAh g. Compared to the baseline oxide (Li 1.2 Mn 0.4 Ti 0.4 O 2 ), the Mn-rich compositions exhibit improved cycling stability, with some showing an increase in capacity upon cycling. Finally, this study demonstrates the feasibility of preparing high-capacity DRX cathodes through a sol-gel based synthesis route, which may be further optimized to provide better control over the product morphology compared to traditional synthesis methods.

25 ENERGY STORAGE↗
DOE OSTI2020

Algae-Based Beneficial Re-use of Carbon Emissions Using a Novel Photobioreactor: a Techno-Economic and Life Cycle Analysis

Despite the many advantages of microalgae, the feasibility of large-scale cultivation requires significant amounts of carbon dioxide (CO 2 ) to enable high growth rates. A synergistic union typically proposed for the supply of CO 2 is the coupling of algal cultivation with emissions from power plants. This study investigates the sustainability of a novel microalgae platform coupled with coal-based flue gas. The proposed system consists of a novel photobioreactor (PBR) for the production of biomass followed by a two-stage dewatering process. Here, a systems model, which quantifies the CO 2 and energy consumption of the proposed system, was developed and the minimum biomass selling price (MBSP) was determined by a techno-economic analysis (TEA). TEA results indicate that a facility with the capacity to capture 30% of the emissions from a 1 MW power plant requires a biomass production of 1280 metric tonnes per year, which when scaled to a nth of kind facility, can produce biomass at a MBSP of $2322 per tonne. The environmental impact of the proposed facility was determined by a life cycle assessment methodology and results indicate a carbon capture potential of 1.16 x 10 4 metric tons of CO 2 equivalent. In addition, an energy analysis indicates a desirable net energy ratio of 0.1, which is lower than conventional PBRs. Discussion focuses on the requirements to reduce biomass production cost, including research investment areas for increasing productivity while decreasing energy requirements.

09 BIOMASS FUELS↗
DOE OSTI2023

Porous potassium tantalate-reduced graphene oxide nano cube architecture for high performance hybrid supercapacitors

Energy storage has always been a major concern in the present-day situation. Advanced energy storage devices are batteries, supercapacitor and solar cells. However, advancements have been noteworthy in the field of high-performance hybrid supercapacitors. On this note, we have fabricated a hybrid supercapacitor electrode material Potassium tantalate nano cube (KT NCs) and its reduced graphene oxide composite (KT-rGO NCs) and tested its electrochemical performance. The materials showed high performances with specific capacitance of 565 F/g for KT NCs and 850 F/g for KT-rGO NCs respectively. Energy densities of both KT NCs & KT-rGO NCs are 28.24 Wh/Kg and 29.50 Wh/kg with good retention capacities. Further detailed study of both KT NCs and KT-rGO NCs are carried out with characterization techniques like XRD, FTIR, BET, Raman and HRTEM for structural analysis and electrochemical measurements to analyse various parameters pertaining to its charge storage capacity.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A novel approach for large-scale wind energy potential assessment

Increasing wind energy generation is central to grid decarbonization, yet methods to estimate wind energy potential are not standardized, leading to inconsistencies and even skewed results. This study aims to improve the fidelity of wind energy potential estimates through an approach that integrates geospatial analysis and machine learning (i.e., Gaussian process regression). We demonstrate this approach to assess the spatial distribution of wind energy capacity potential in the Contiguous United States (CONUS). We find that the capacity-based power density ranges from 1.70 MW/km2 (25th percentile) to 3.88 MW/km2 (75th percentile) for existing wind farms in the CONUS. The value is lower in agricultural areas (2.73 ± 0.02 MW/km2, mean ± 95 % confidence interval) and higher in other land cover types (3.30 ± 0.03 MW/km2). Notably, advancements in turbine manufacturing could reduce power density in areas with lower wind speeds by adopting low specific-power turbines, but improve power density in areas with higher wind speeds (>8.35 m/s at 120m above the ground), highlighting opportunities for repowering existing wind farms. Wind energy potential is shaped by wind resource quality and is regionally characterized by land cover and physical conditions, revealing significant capacity potential in the Great Plains and Upper Texas. The results indicate that areas previously identified as hot spots using existing approaches (e.g., the west of the Rocky Mountains) may have a limited capacity potential due to low wind resource quality. Improvements in methodology and capacity potential estimates in this study could serve as a new basis for future energy systems analysis and planning.

Dai, Tao↗
DOE OSTI2025

Modeling Structured Electrodes and Graded Porosity for Improving Discharge Rate Capability in Ultra-Thick Graphite|LiNi 0.6 Mn 0.2 Co 0.2 O 2 Batteries

Long-range electric vehicles (EVs) require high-energy-density batteries that also meet the power demands of high current charge and discharge. Ultra-thick (>100 μm) Lithium-ion battery electrodes are critical to enable this need, but slow ion transport in conventional uniform electrodes (UEs) reduces battery capacity at increasing charge/discharge rates. We present a 3D computational analysis on the impact of structured electrode (SE) and graded electrode (GE) geometries on the discharge rate capability of ultra-thick graphite|LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC-622) battery cells based on the footprint of a commercial EV pouch cell. SE cathodes with either a “grid” or “line” geometry and GEs with two layers of porosity were modeled. Based on the results of 230 models, we found that the electrolyte volume fraction is a key parameter that impacts capacity improvements in UEs, GEs, and SEs at 2 C–6 C discharge rates. SEs have the greatest discharge rate capability, outperforming GEs and UEs due to reduced Lithium-ion concentration gradients across the electrode thickness, which mitigates electrolyte depletion at high rates. The best SE model has a “grid” geometry with gravimetric and volumetric energy density improvements of 0.9%–4% at C/2–2 C and 18%–24% at 4 C–6 C relative to UEs.

25 ENERGY STORAGE↗
DOE OSTI2023

How Today's Hydropower Impacts Tomorrow's Grid: Counterfactual Scenarios Showing Grid Impacts if Hydropower Goes Away

Amidst ongoing discussions about hydropower removals, retirements, and reduced availability due to drought and other environmental considerations, it is important to understand the long-term effects of reduced hydropower resources on the U.S. electric grid. This analysis uses the Regional Energy Deployment System (ReEDS™) grid planning model to compare several representative scenarios of retiring hydropower and pumped storage hydropower (PSH) capacity over time and explore the overall implications on the U.S. grid from present day through 2050. Reduced hydropower capacity and generation is replaced by a mix of both fossil and non-fossil resources, including natural gas, wind, solar, and battery technologies. Additional natural gas usage leads to an increase in cumulative national electric sector carbon dioxide and criteria pollutant operating emissions of less than 1% in many scenarios but up to 4-5.3% in some cases. Total electric sector costs also increase by <1% in many scenarios but up to 3.6% in the most extreme scenarios where nearly all the hydropower and PSH fleet retires, equating to $\$$340 billion in undiscounted costs. National results indicate that absent additional interventions, retiring hydropower and PSH capacity could increase electric sector emissions and direct capital and operating costs. However, more focused analysis is required to evaluate specific asset-level, local, and regional implications, and a broader scope is necessary to weigh these electric sector impacts alongside economic, ecological, water management, and other cross-sectoral effects that could be either negative or positive.

14 SOLAR ENERGY↗
DOE OSTI2024

Multiple Functional Bonds Integrated Interphases for Long Cycle Sodium-Ion Batteries

Sodium-ion batteries (SIBs) have garnered significant interest as one of the most promising energy suppliers for power grid energy storage. However, the poor electrode/electrolyte interfacial stability leads to continual electrolyte decomposition and transition metal dissolution, resulting in rapid performance degradation of SIBs. In this work, we propose a strategy integrating multiple functional bonds to regulate electrode/electrolyte interphase by triple-coupling of succinonitrile (SN), sodium hexafluorophosphate (NaPF 6 ) and fluorinated ethylene carbonate (FEC). Theoretical calculation and experiment results show that the solvation structure of Na + and ClO 4 – is effectively reconfigured by the solvated FEC, SN and PF 6 – in PC-based carbonate electrolyte. The newly developed electrolyte demonstrates increased Na + -FEC coordination, weakened interaction of Na + -PC and participation of SN and PF 6 – anions in solvation, resulting in the formation of a conformal interfacial layer comprising of sodium oxynitrides (NaN x O y ), sodium fluoride (NaF) and phosphorus oxide compounds (NaP x O y ). Consequently, a 3 Ah pouch full cell of hard carbon//NaNi 1/3 Fe 1/3 Mn 1/3 O 2 exhibits an excellent capacity retention of 90.4 % after 1000 cycles. Detailed postmortem analysis of interface chemistry is further illustrated by multiple characterization methods. Finally, this study provides a new avenue for developing electrolyte formulations with multiple functional bonds integrated interphases to significantly improve the long-term cycling stability of SIBs.

25 ENERGY STORAGE↗
DOE OSTI2025

Upcycling Mixed Spent Ni-Lean Cathodes into Ni-Rich Polycrystalline Cathodes

Sustainable battery recycling is vital for conserving resources and reducing environmental impacts. Current open- and closed-loop recycling strategies often focus on recovering individual components, making the reuse of mixed cathode materials a complex challenge. Meanwhile, the research on upcycling has been limited to using pristine cathode feedstocks and virgin materials for synthesis. Here, to address this issue, we present an upcycling approach for spent Ni-lean mixed cathode materials that integrate an upcycling hydrometallurgical recycling process with traditional hydrometallurgical methods. This strategy achieves a utilization of 92.31 mol % of recycled materials, enabling the regeneration of Ni-rich cathode materials while significantly reducing the reliance on virgin resources. The regenerated 83Ni cathode materials demonstrate physical properties comparable to those produced from virgin materials. Electrochemical evaluations using single-layer pouch cells show that both recycled and virgin cathodes exhibit initial specific capacity close to 201.1 mAh/g and maintain approximately 88 % capacity retention after 500 cycles. Additionally, 2Ah cells confirmed these findings, delivering 85 % capacity retention after about 900 cycles. Techno-economic analysis demonstrates notable environmental benefits, including reductions in greenhouse gas emissions and energy consumption, achieving 232.75 MJ/kg of product, which is 8.6 % lower than traditional methods and comparable to direct upcycling. Furthermore, the upcycling hydrometallurgical recycling process generates the highest profit, proving its economic viability. This scalable and versatile process is adaptable to varying transition metal compositions, facilitating a closed-loop recycling system that bridges mixed spent cathodes with next-generation cathode materials, and offers a sustainable solution for managing waste battery materials.

Hydrometallurgical recycling↗
DOE OSTI2021

Broad Distribution of Local Polar States Generates Large Electrothermal Properties in Pb-Free Relaxor Ferroelectrics

Electrothermal energy conversion provides attractive solutions for global energy management, such as energy harvesting from waste heat using pyroelectric energy conversion (PEC) and efficient cooling of portable electronics or data servers using the electrocaloric effect. Relaxor ferroelectrics are attractive for electrothermal energy conversion because of their large pyroelectric coefficients over a wide temperature range. Although Pb-based relaxors are well-known, toxicity concerns have mandated the intense search for Pb-free alternatives. Here, we engineered (Ba,Ca)TiO 3 -based relaxors based on a multisite doping strategy, which show promising electrothermal performance, viz. a maximum PEC efficiency of 14% and electrocaloric refrigeration capacity of 115 J/kg. Using local-scale structural analysis, we provide an atomistic model for large electrothermal properties in the newly designed Pb-free ferroelectrics, whereby a temperature-independent continuous distribution of cation displacement directions creates easy pathways for microscopic polarization reorientation. This research provides key structural insight for future atomic-scale engineering of environmentally sustainable ferroelectrics in energy applications.

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

Quantitative insights for diagnosing performance bottlenecks in lithium–sulfur batteries

Lithium–sulfur (Li–S) batteries hold significant promise for electric vehicles and aviation due to their high energy density and cost-effectiveness. However, understanding the root causes of performance degradation remains a formidable challenge, as the interplay of multiple factors obscures key failure mechanisms. A major limitation has been the inability to quantify soluble sulfur species within practical detection limits accurately and to correlate electrochemical processes with associated physical inventory changes. Here, we introduce the high-performance liquid chromatography-ultraviolet spectroscopy and gas chromatography sequential characterization (HUGS) toolkit, capable of precisely quantifying seven distinct sulfur and polysulfide species at concentrations as low as 40 ppb. HUGS has been successfully applied to practical coin and pouch cells without requiring cell modification. Furthermore, our self-developed software, Dr HUGS, enhanced the data analysis speed by over 30 times, enabling multi-source data integration and delivering comprehensive analysis results within minutes. Using HUGS, we identify significant capacity losses from inactive lithium and sulfur during initial cycles and sulfide-rich solid–electrolyte interphase (SEI) formation on the anode during later cycles. Notably, our findings reveal that soluble polysulfides have minimal contributions to capacity loss, challenging long-standing assumptions. Moreover, HUGS demonstrates that constant-pressure setups in Li–S pouch cells improve compositional uniformity compared to constant-gap configurations. For sulfurized polyacrylonitrile (SPAN) cathodes, unique issues such as non-sulfide SEI formation and lithium pulverization are observed, which can be mitigated through localized high-concentration electrolytes to enhance lithium inventory retention. By enabling precise quantification of critical inventory components, HUGS provides transformative insights into failure mechanisms across various electrolytes and cathode chemistries, guiding rational design strategies for next-generation energy storage systems.

25 ENERGY STORAGE↗