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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Nuclear β − -decay with statistical de-excitation

he accurate description of nuclear β − -decay has far-reaching consequences for applications spanning nuclear reactors to the creation of heavy elements in astrophysical environments. We present the nuclear particle spectra associated with the β -decay of neutron-rich nuclei calculated with the well benchmarked coupled Quasi-particle Random Phase Approximation and Hauser–Feshbach (QRPA+HF) model. This approach begins with the population of the daughter nucleus via semi-microscopic Gamow-Teller or First-Forbidden strength distributions (QRPA) and follows the statistical de-excitation (HF) until the initial available excitation energy is exhausted. At each stage of de-excitation the emission by neutrons and $γ$-rays is considered obeying quantum mechanical selection rules. For completeness we also provide parsed Auger and Internal Conversion (IC) electron spectra from Evaluated Nuclear Data Files (ENDF). Our results are tabulated and provided in parsable ASCII formatted tables that are suitable for inclusion in various applications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Warming but not elevated CO 2 depletes soil organic carbon in a temperate rice paddy

In this article, global climate change has the potential to alter soil organic carbon (SOC) stocks in rice paddies, because increases in temperature and atmospheric carbon dioxide concentration ([CO 2 ]) both influence the primary input (i.e., net primary production, NPP) and output (i.e. heterotrophic respiration) of carbon (C). We used two types of open-top chambers representing present conditions (+0°C, +0 ppm CO 2 ) and projected climate change conditions (+2°C, +200 ppm CO 2 ) to investigate the net effect of climate change on SOC stock in rice paddy. Additional chambers with elevated temperature only (+2°C, +0 ppm CO 2 ) allowed us to quantify the individual effects of temperature and [CO 2 ]. We calculated changes in SOC stock using net ecosystem C balance (NECB) analysis (i.e., the balance between C inputs and outputs). Compared to present conditions, projected climate change did not change grain yield due to a trade-off between the effects of warming and [CO 2 ] on grain yield components. NPP during the fallow season significantly decreased under combined warming and CO 2 , as the impact of warming outweighed that of elevated [CO 2 ]. However, rice NPP remained unchanged during the cropping season. Warming plus elevated CO 2 increased SOC mineralization by 157–429 %, particularly through warming-induced soil CO 2 emission during the fallow season. Consequently, climate change conditions decreased (119–271 %) NECB values compared to present conditions, primarily through the response to warming. Our findings demonstrate that rice paddies represent positive feedback on climate change, because accelerated C release from warmed soils will override C gains from NPP under elevated CO 2 . Reducing SOC depletion in rice paddy agriculture under a changing climate therefore requires conservative soil management practices during the fallow season.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Reviving the carbon sink: The influence of moderate wind disturbance in a secondary temperate mixed forest

Global forests are increasingly exposed to climate-driven perturbations, which may in turn alter their climate mitigation potential. As tropical cyclones expand poleward due to climate warming, wind disturbances in temperate forests have become increasingly frequent. The consequences of moderate wind disturbances remain poorly understood, hindering efforts to quantify their role in the global carbon cycle. Here, we used 16 years of continuous eddy covariance and biometric measurements to investigate the impacts of moderate wind disturbances on the structure and carbon sink dynamics of a temperate forest in Northeast China. Following Typhoon Maysak in 2020, the mortality of large trees (particularly the aging pioneer species) increased ninefold, whereas that of small trees decreased by nearly half. Both stand basal area and leaf area index were reduced between 2019 and 2023, with aging pioneer tree species being more vulnerable than mid-to-late species to wind disturbances. Shifts in species composition altered the environmental sensitivity of forest carbon sink function. Unexpectedly, wind disturbances reversed the declining trends in net ecosystem production and ecosystem carbon use efficiency of this secondary forest. A novel composite structural indicator—the standardized leaf area index (the maximum leaf area supported by per basal area of the stand)—provided robust predictions (R 2 > 0.4) of carbon sink dynamics throughout the study period. The selective removal of less efficient pioneer trees accelerated succession and reversed the aging-related decline in forest carbon sink strength and carbon use efficiency. In conclusion, these findings highlight the potential role of moderate wind disturbances in enhancing forest carbon sink function and offer a framework for understanding, assessing, and predicting forest carbon dynamics under increasing disturbance frequencies driven by climate change.

Carbon sink↗
DOE OSTI2025

Evaluation of microalgae cultivation at air-CO 2 equilibrium pH for improving carbon utilization efficiency

Microalgae are often cultivated at near-neutral pH to optimize growth. However, this results in significant CO 2 loss through outgassing in open-pond cultivation systems, leading to low CO 2 utilization efficiency and higher biomass production costs. One potential solution is algal cultivation at air-CO 2 equilibrium pH, which minimizes CO 2 outgassing but may inhibit growth due to stresses at higher pH levels. In this study, we evaluated the viability of this approach by growing Picochlorum celeri and Tetraselmis striata under outdoor relevant conditions at equilibrium pH. Compared to pH 7 cultures, biomass productivity declined by 35 % for P. celeri and 57 % for T. striata. Although CO 2 outgassing could be minimized, the significant loss in productivity led to a higher overall minimum biomass selling price (MBSP). Increased ammonia toxicity at the higher pH was found to be one of the growth-limiting factors and was mitigated by reducing ammonium fertilizer concentration. This adjustment resulted in a more moderate productivity decline of 13 % (instead of 35 %) for T. striata, and consequently, a lower MBSP was achieved. These findings suggest that equilibrium pH cultivation may be a viable method for reducing CO 2 loss without significantly compromising biomass productivity. Depending on the strain, strategies to mitigate stressors, such as ammonia toxicity, may be necessary.

09 BIOMASS FUELS↗
DOE OSTI2024

Scale effects on core design, fuel costs, and spent fuel volume of pressurized water reactors

The desire to improve the economic competitiveness and deployment pace of nuclear energy through modularization, manufacturing, and series production had led to the development of smaller size reactors. As the standard 17x17 fuel technology is mainly maintained in the pressurized water reactors (PWRs) category, this translates into a lower number of fuel assemblies in the core and sometimes a reduced fuel height. To assess the impact of such scale change in core design on fuel cycle cost and spent fuel volume, a scoping analysis tool is developed based on infinite lattice calculations, leakage, fuel management reduced models, and levelized unit cost of electricity (LCOE) estimate. As such, cost dynamics driven by fuel specific power, burnup, core leakage, feed, cycle length, fuel assembly height as well as uranium market data are captured with consistent set of assumptions and analysis methods. A selection of 5 reactor designs representative of leading PWR developers is assessed and compared. Pursuing higher specific powers and optimal burnups are highlighted as the main fuel cost reduction drivers, nevertheless, practical limitations and opportunities must be evaluated to establish the feasibility of such enhanced fuel operation. In consequence, a detailed core design is performed using SIMULATE3 code for 5 PWR variations including natural and forced coolant circulation modes, two reactor scales, power densities of 73, 112, and 123 kW/l and higher discharge burnups. Design and optimization are performed at the lattice level, for the reflector, and at the core loading level. Satisfactory steady-state operation including power distribution, coolant operating limits, and reactivity requirements are analyzed and reported in this paper. The fuel economics of the detailed core designs confirm the scoping analysis findings. Despite the unlocked power uprates in small PWRs, the achievable burnup for a given fuel specific power requires more enrichment and shorter fuel height results in higher fabrication costs per mass of fuel, which makes scaling down core size a more expensive endeavor on the fuel cycle front. Spent fuel volumes are reported for the PWRs designed in this paper. Furthermore, these volumes are driven by the core average discharge burnup regardless of the scale in consideration. Additional cost and core performance aspects related to heavy reflector gains, fuel-reflector substitution, and disposal cost policy in the U.S. are examined.

42 ENGINEERING↗
DOE OSTI2025

Studies of the influence of heat pipe model and coupling strategy in heat pipe microreactor simulations using Sockeye

This work demonstrates various modeling approaches for thermally coupling heat pipes to a graphite monolithic block in a microreactor context, accounting for the presence of a gap. We show that heat pipe model selection has a significant impact on the transient behavior of a three-dimensional coupled microreactor assembly problem by comparing results obtained using different heat pipe models from the heat pipe code Sockeye. Additionally, we show that the choice of coupling strategy has significant consequences for both accuracy and performance. Furthermore, we found that our heat flux transfer strategy exhibited greater accuracy than our temperature transfer strategy, even when comparing a loose coupling of the heat flux transfer strategy to a tight coupling of the temperature transfer strategy. Although this research uses only theoretical test problems, it provides important insights in modeling thermal fluids phenomena in heat pipe microreactors.

Direwolf↗
DOE OSTI2026

Migration of Al within dealuminated beta extruded catalysts influences olefin distribution during ethanol upgrading

Zeolites serve as essential catalytic platforms for many industrial processes, including emerging ethanol-to-olefins (ETO) upgrading technologies. Although metal-loaded (Cu, Zn, Y) dealuminated beta (deAlBeta) zeolite powders are promising catalysts for direct ETO conversion with high selectivity to butene-rich C3+ olefins necessary for production of sustainable aviation fuels (SAF), development of these materials as shaped technical bodies through the incorporation of binders is required for scale-up and commercial viability. Here, we report the ethanol upgrading performance of Cu-Zn-Y/deAlBeta extruded catalysts formulated with either alumina or kaolin clay binders. Both extrudates exhibit high ethanol dehydration reactivity which competes with the initial ethanol dehydrogenation step in the direct ETO reaction network. Consequently, elevated selectivity to dehydration side products (ethylene, diethyl ether) at ∼100% ethanol conversion is observed on Cu-Zn-Y/deAlBeta extrudates compared to the powder catalyst, which inhibits production of desired C3+ olefins. Utilizing microscopy and spectroscopic characterizations, we attribute this to Al migration from binder to zeolite particles within the extrudates, thus re-aluminating the zeolite and generating Brønsted acid sites active for dehydration reactions. This work elucidates the effects of binder incorporation on ETO product distributions and emphasizes that binder selection must be carefully considered during design of extruded zeolite catalysts.

Jacobs, Hunter [ORNL] (ORCID:000000016190874X)↗
DOE OSTI2024

A Vehicle-to-Grid planning framework incorporating electric vehicle user equilibrium and distribution network flexibility enhancement

The rapid surge in electric vehicle (EV) adoption, coupled with advancements in charging technologies, emphasizes the critical necessity for expanding EV recharging infrastructure. Simultaneously, the Distribution Network (DN) encounters escalating challenges in meeting charging demand during peak traffic periods. Consequently, there is a mounting demand for the deployment of innovative Vehicle-to-Grid (V2G) technologies to augment the DN’s flexibility in power dispatch and alleviate travel costs for EV users. Hence, this paper proposes an EV-user-equilibrium-(UE)-constrained V2G planning framework that enhances flexibility in the DN. The framework aims to ascertain the optimal placement and capacity of EV charging stations (EVCSs) and V2G charging piles within the Transportation Network (TN). It takes into account the equilibrium condition stemming from competitive EV charging and routing behaviors alongside the optimal expansion of DN energy resources to accommodate the electricity supplied by the V2G piles. This study commences by analyzing EV drivers’ travel decisions, considering the influence of charging and V2G pile locations and sizes. Subsequently, we tackle the Traffic Assignment Problem with User Equilibrium (TAP-UE) model to characterize the steady-state traffic flow distribution of EVs. Following this, we formulate the optimization model for the Coordinated Power and Transportation Network (CPTN), which encompasses the optimal expansion of DN facilities and traffic flow regulation under UE conditions. To mitigate the computational complexity associated with the V2G planning model, we introduce a series of linearization methods to obtain a manageable Mixed-Integer Linear Programming (MILP) solution. Finally, to validate the efficacy of our proposed planning framework, we apply it to two test systems, including a real-world case study. Through these case studies, we explore the necessity and potential benefits of V2G technologies.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Inertia estimation for power grids: A review of methods, challenges, and future prospects

The electric power grid is undergoing a significant transformation, shifting from traditional synchronous generators to inverter-based resources (IBRs) such as solar photovoltaics, wind turbines, and energy storage systems. This evolution leads to a reduction in system inertia, a critical attribute for maintaining frequency stability in response to disturbances. Consequently, the ability to monitor and estimate system inertia has become increasingly essential. This paper provides a comprehensive review of existing inertia estimation methodologies, analyzing them from multiple perspectives, including the types of data utilized, underlying estimation principles, operational modes, and system-wide applicability. A comparative summary table is included to distill commonalities and key characteristics across various studies. In addition, the paper examines practical implementations of inertia estimation across several major power systems worldwide, including the U.S. interconnections, the Nordic power system, and the U.K. grid. Key challenges are identified, particularly in estimating contributions from virtual inertia sources and load-induced inertia in increasingly converter-dominated networks. To address these emerging challenges, the paper proposes an integrated framework for real-time inertia estimation and monitoring. This framework encompasses critical components such as data acquisition, inertia estimation from both synchronous and non-synchronous sources, load-induced effects, optimization techniques, forecasting, and virtual inertia scheduling. Collectively, these elements enable dynamic, system-wide monitoring and adaptive control of grid inertia.

Inertia estimation↗
DOE OSTI2025

Investigation of fuel film formation and soot emissions in a GDI engine during cold-start with Split-injection strategies

This study investigates the impact of fuel-film formation on engine-out soot emissions in a gasoline direct injection (GDI) engine under cold-start conditions. Split-injection strategies were applied by varying the number of injections, injection duration, and total fuel quantity to affect wall wetting and control the average in-cylinder equivalence ratio. A combined experimental and numerical approach was employed to analyze fuel-film deposition, combustion efficiency, and engine-out soot and unburnt hydrocarbons (UHC) emissions. In particular, fuel film distribution estimated by means of non-reacting, 3-D, computational fluid dynamics (CFD) simulations, together with experimentally measured soot data, were used to investigate fuel film formation and its role in soot generation. In the experiments, a skip-fired engine control strategy was applied to mimic the transient nature of engine cold-start operation. The results indicate that, under the same total number of injections, increasing the average in-cylinder equivalence ratio through longer injection durations improves combustion stability, as indicated by the decrease of the coefficient of variation of IMEP n (Net Indicated Mean Effective Pressure) from 6.0 % to 0.6 %. However, this strategy leads to higher soot emissions, which increased by nearly an order of magnitude, primarily due to enhanced wall-film formation. In contrast, increasing the number of injections while maintaining a constant equivalence ratio significantly impacts fuel-film deposition and, consequently, soot emissions, with a fivefold reduction of the measured engine-out soot, decreasing from 3.5 mg to 0.7 mg. A soot-film correlation was developed and achieved a high coefficient of determination (r 2 = 0.95) and was further extended to account for spark timing effects. These findings confirm the effectiveness of split-injection for avoiding wall film formation and soot emissions, and the critical role of fuel film in soot generation, supporting the hypothesis that pool fires play a crucial role in contributing to soot formation under these cold-start conditions. In conclusion, the study also indicates the value of a predictive soot-film correlation for developing cold-start emission control strategies.

Engine Cold-start↗
DOE OSTI2026

Response of soil nutrient pools and microbiomes to recurrent wildfire disturbance and varying burn severities in a mixed conifer forest

Wildfire is a pervasive disturbance in mixed-conifer forests, yet the relative influence of fire recurrence versus burn severity on soil biogeochemistry and microbial communities remains poorly quantified. We examined a natural gradient of fire history (0–3 prior fires) and burn severity (low–high) spanning 50 yr in a mixed-conifer ecosystem to assess how repeated fire shapes soil carbon (C) and nitrogen (N) pools, their isotopic signatures, mineral and particulate fractions, microbial community composition, carbon-use, CO₂ fluxes, and vegetation cover. Successive fires produced progressively higher bare-ground percentages and lower tree cover, which were tightly linked to declines in microbial diversity and reductions bulk %C, and %N. δ 13 C increased with fire frequency, indicating preferential loss of labile C through combustion or enhanced microbial oxidation, thereby explaining the observed net soil-C decline. Conversely, δ 15 N decreased and pH increased as tree density declined, reflecting altered N cycling and reduced acidification in post-fire soils. Fire recurrence, more than severity, corresponded with a marked shift in the bacterial community: for example, Xanthobacteraceae—key N-fixers and C-cyclers—diminished, while N-fixing Bacillaceae increased, underscoring the tightly coupled nature of soil nutrient dynamics and microbiome composition after repeated burns. Our results demonstrate that fire recurrence appears to be a stronger driver of post-fire soil ecosystem responses in this mixed-conifer forest, influencing both abiotic nutrient pools and the functional potential of the soil microbiome. These findings provide a more enhanced assessment and understanding to date of the biogeochemical consequences of repeated wildfire disturbance that can be used to inform management strategies aimed at preserving soil health in fire-prone landscapes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Dynamic analysis of fully constrained Cable-Driven Parallel Robots for automated prefabricated component installation

This paper presents a dynamic analysis and validation framework to assess a fully constrained six-anchor Cable-Driven Parallel Robot (CDPR) for automated installation of prefabricated facade components. Compared with conventional eight-anchor systems, the six-anchor configuration simplifies setup and reduces cost, but it also reduces control authority, shrinks the wrench-feasible workspace, and tightens orientation limits. Consequently, it is unclear a priori whether dynamically feasible trajectories exist to move the end effector from pickup to the facade. A constrained trajectory optimization is formulated to enforce the system dynamics, cable-tension bounds, and pose/velocity limits, and the framework is evaluated in simulation at three levels: (i) an idealized reference model, (ii) a lab-scale prototype model incorporating measured anchor misalignments and identified damping, and (iii) a full-scale three-story building model with load decomposition for structural feasibility checks. Across these scenarios, the analysis shows that optimal, constraint-satisfying trajectories exist that move the end effector from pickup to installation while maintaining a near-plumb, level orientation at the final pose. Collectively, this multi-scale dynamic analysis and validation framework supports the deployment readiness of the six-anchor CDPR and provides a prototype-based sensitivity case study of how measured anchor placement deviations affect feasibility.

CDPR↗
DOE OSTI2024

Mitigating municipal solid waste fouling in biofuel conversion via screw surface modifications

Here, municipal solid waste (MSW)'s 40–60 % carbon content makes it a feedstock for biofuel production via pyrolysis. One challenge in the conversion process is MSW fouling due to thermal decomposition. The accumulated deposit on the injection screw often leads to plugging and constriction. This study examined the morphology and composition of the MSW fouling deposit and conducted a thermal simulation to understand the temperature gradience of the injection screw. Surface modifications including smoothening and anti-adhesion coating were proposed for the injection screw to address the deposit problem. For evaluating the candidate mitigations, a bench-scale fouling test was developed with the gas environment, temperature, and sliding speed relevant to the contact interface between the MSW particles and the screw. Results suggested that a smoother screw surface could reduce the grip and a non-metallic coating with a lower surface energy could decrease adhesion, consequently leading to less fouling. Specifically, reducing the roughness from 2 to 0.6 and then to 0.2 μm proportionally decreased the amount of deposit, and the diamond-like-carbon, CrN, and NiCr–CrC composite coatings effectively hindered the fouling process. This study provides fundamental insights into the MSW fouling and proof-of-concept of potential mitigations through the screw surface modification.

09 BIOMASS FUELS↗
DOE OSTI2024

Weather effects on the lifecycle of U.S. Department of Defense equipment replacement (WELDER)

Extreme weather has a direct and significant impact on buildings and infrastructure, resulting in billions of dollars of damage each year. This problem continues to grow as climate patterns change and buildings are exposed to new and different hazards than what they were designed to withstand. In order to better plan for the long-range sustainment, restoration, modernization, and eventual recapitalization of these buildings, organizations with large building portfolios, such as the U.S. Department of Defense (DoD), must have an awareness of the risks that these extreme weather events present. This research aimed to develop an approach to estimate condition loss and reduction in service life for the components of a building due to extreme weather hazards, to understand the risks that may be present in certain buildings and building systems. To achieve this objective, a damage association matrix was developed that categorizes climate hazards, the damage modes that they produce, and the individual component types impacted. This damage matrix formally links state-of-the-art climate model output, which provides projections of the probability of various climate hazards with a damage effects model that quantifies the consequence on component-level condition and service life. This method is applied to an actual portfolio of buildings in a particular geographic location and with a pre-defined component inventory that comprises the building. This approach can be aggregated to the system-, facility-, and site-level thus helping support billions of dollars in recapitalization decisions related to restoration/modernization of facilities.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Stabilizing high-Ni cathodes with gradient surface Ti-enrichment

High-Ni cathodes are being intensely pursued worldwide for electric vehicles and other energy-dense applications due to their high capacity and low cost. However, structural instabilities during electrochemical cycling and when subjected to thermal treatment have been the major issues hindering their practical deployment. We here report a rational design of coating-integrated-into-synthesis protocol for fabricating surface Ti-enriched LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811#Ti) material. The coating to intermediates is crucial to obtain high structural ordering, both in the bulk and surface of high-Ni cathodes, and the Ti substitute has a unique tri-valence (Ti 3+ ) in a gradient surface distribution. Further, the simulations of projected density of states in the atomistic understanding further certify significantly enhanced stability of lattice oxygen for the NMC811 through such a Ti 3+ -based structure reinforcement. Consequently, the NMC811#Ti cathode delivers a high capacity up to 200mAhg -1 at 0.1 C, along with superior stabilities during air-storage and thermal treatment (up to 297°C at the fully charged state under differential scanning calorimetric measurements). The corresponding NMC811#Ti||graphite full cell exhibits a desired 83.6% capacity retention after 1000 cycles at 0.5 C in a voltage range of 2.8–4.3V. This work demonstrates a delicate surface reinforcement to stabilize high-Ni cathodes for long-life and safe lithium-ion batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Direct evidence from STXM analysis of enhanced oxygen storage capacity in ceria through the addition of Cu and Mg: Correlation of HT-WGS reaction performance

Here, scanning transmission X-ray microscopy (STXM) analysis was utilized to directly present visual evidence of changes in oxygen storage capacity (OSC) when small amounts of an additive were incorporated into CeO2. Specifically, the chemical map measured by STXM analysis differentiated between Cu-rich and Ce-rich areas to derive the proportion of Ce3+. Additionally, we found that the dispersion of Cu significantly influenced the formation of OSC. The findings were applied to the high-temperature water–gas shift reaction for producing high-purity hydrogen from waste-derived syngas, establishing a correlation with catalyst performance. Consequently, the CCM75 (Ce/Mg = 75/25) catalyst demonstrated the highest Cu dispersion and OSC values (6.9 %, 800.3 μmolO/gcat), and it also showed the highest CO conversion (79 % at 450 °C) and stability (−7.7 % at 450 °C after 50 h), attributed to the significant presence of active Cu. This study confirms previously reported interactions between Cu and CeO2 and uncovers the significant roles of Cu and Mg in this catalysis system, providing new understanding of the mechanisms that facilitate OSC improvement.

Lee, Ru-Ri↗
DOE OSTI2024

Exploring the potential and impact of single-crystal active materials on dry-processed electrodes for high-performance lithium-ion batteries

Roll-to-roll powder-to-film dry processing (DP) and single-crystal (SC) active materials (AMs) with many advantages are two hot topics of lithium-ion batteries (LIBs). However, DP of SC AMs for LIBs is rarely reported. Consequently, the impact of SC AMs on dry-processed LIBs is not well understood. Herein, for the first time, via a set of experimental and theoretical studies of the conventional polycrystalline-AM- and SC-AM-based DPed electrodes (DPEs), this work not only reports a high-performance dry SC-AM cathode for LIB manufacturing, but also establishes some fundamental understanding of SC-based dry-processed electrodes, including their morphology, structure, mechanical strength, electronic conductivity and LIB electrochemical behavior. Further, the results suggest that DP of SC AMs is promising, which can dramatically improve the electrochemical kinetics at electrode level and particle level. Specifically, for the rate capability and long-term cyclability in full cells, SC DPEs exhibit a discharge specific capacity of 152.1 mAh g -1 at 1C and a capacity retention rate of 79.9 % at C/3 over 500 cycles, which are superior to those of PC DPEs (135.6 mAh g -1 and 68.3 %) at the same conditions and are further confirmed by the simulation data from the theoretical modelling study. Therefore, this comprehensive work marks a significant milestone for DP strategy and SC AMs, enlightening future research and development of LIB manufacturing.

25 ENERGY STORAGE↗
DOE OSTI2024

Improved thermoelectric performance of α- and β- Cu 2 Se through suppression of hole density using extrinsic copper vacancies

Modulating Cu + ion disorder in Cu 2 Se can enable control over the polymorphism and the carrier density leading to enhanced thermoelectric properties for both α- and β-Cu 2 Se. Here we report that the incorporation of Cr 3+ into the Cu 2 Se crystal lattice facilitates the stabilization of α-Cu 2 Se at 300 K leading to a large (~140%) reduction in the carrier density both below and above the phase transition. This is attributed to the reduction in the density of intrinsic copper interstitials (Cu$^{•}_{i}$) within the Cu (2-δ-λ) (Cr$^{··}_{Cu}$)λ(V$^{'}_{Cu}$)δ(Cu$^{π}_{i}$) δ-2λ (h • ) δ-2λ Se crystal lattice. Such optimization of the carrier density led to a large (63%) increase in the thermopower and a drastic (46%) reduction in the total thermal conductivity for both α- and β-Cu 2 Se matrices. Consequently, a significant enhancement of the thermoelectric performance is observed in the entire temperature range from 300 K to 773 K. This results in high average ZT values for both α-Cu 2 Se (ZT ave = 0.60) and β-Cu 2 Se (ZT ave = 0.97), which paves the way for both near room temperature and high temperatures applications. Furthermore, this work provides a new approach to optimize the thermoelectric performance of Cu 2 Se-based materials by leveraging the interaction between mobile intrinsic Cu$^{·}_{i}$ and extrinsic V$^{'}_{Cu}$ to suppress the hole density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗