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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Powder‐to‐Film Conversion of Nickel Single‐Atom Catalysts into Binder‐Free and Resistant Electrodes

Although a few binder-free and self-supported single-atom electrodes have been reported, achieving mechanically robust, defect-engineered, and reproducible films that preserve atomic dispersion under electrochemical operation remains challenging. This work addresses this limitation by presenting a versatile and generalizable strategy to transform powders into standalone, defect-engineered thin films hosting atomically dispersed Ni centers within conductive 2D frameworks. The physicochemical and electronic properties of these materials are thoroughly characterized using a comprehensive set of spectroscopic and microscopic techniques and confirmed the homogeneous dispersion and monoatomic nature of the Ni centers (0.94 wt.%) on the electrode films. Electrochemical testing via cyclic voltammetry and electrochemical impedance spectroscopy under a range of experimental conditions revealed that integration of Ni single atoms markedly enhanced performance and stability compared to carbon nanotube-only electrodes, maintaining integrity after 15 h of continuous operation. This improvement is accompanied by a notable reduction in charge transfer resistance (30.50 Ω) and an increase in double-layer capacitance (295.45 µF). Post-electrochemical analyses corroborated the structural integrity and robustness of the electrodes. Overall, this work bridges atomically precise catalysis and device-level electrochemistry, opening a route toward reproducible and scalable single-atom electrodes for sensing and energy conversion.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Design of passive piezoelectric damping for space structures

Passive damping of structural dynamics using piezoceramic electromechanical energy conversion and passive electrical networks is a relatively recent concept with little implementation experience base. This report describes an implementation case study, starting from conceptual design and technique selection, through detailed component design and testing to simulation on the structure to be damped. About 0.5kg. of piezoelectric material was employed to damp the ASTREX testbed, a 500kg structure. Emphasis was placed upon designing the damping to enable high bandwidth robust feedback control. Resistive piezoelectric shunting provided the necessary broadband damping. The piezoelectric element was incorporated into a mechanically-tuned vibration absorber in order to concentrate damping into the 30 to 40 Hz frequency modes at the rolloff region of the proposed compensator. A prototype of a steel flex-tensional motion amplification device was built and tested. The effective stiffness and damping of the flex-tensional device was experimentally verified. When six of these effective springs are placed in an orthogonal configuration, strain energy is absorbed from all six degrees of freedom of a 90kg. mass. A NASTRAN finite element model of the testbed was modified to include the six-spring damping system. An analytical model was developed for the spring in order to see how the flex-tensional device and piezoelectric dimensions effect the critical stress and strain energy distribution throughout the component. Simulation of the testbed demonstrated the damping levels achievable in the completed system.

Hagood, Nesbitt W., IV↗
DOE OSTI2026

Eutectic Processing of Semiconductor Colloidal Nanocrystals for Energy Applications

Colloidal semiconductor nanocrystals (NCs) offer a costeffective platform for light-energy conversion in X-ray scintillators, photovoltaics, lasers, and display technologies. Yet, device-relevant NCs often require complex heterostructured compositions, where lattice imperfections compromise the efficiency and stability of photoconversion processes. Here, we show that a simple synthetic detour through a eutectic state of II−VI semiconductor NCs (e.g., CdSe, ZnSe) with halide salts (e.g., CdCl 2 , ZnCl 2 ) overcomes this limitation by melting and reconstructing NC lattices into defect-free alloyed and core/shell architectures. Applied to ternary CdSeTe NCs, this process produces downconverters with record brightness and minimal line widths, delivering a 3-fold increase in film-side external quantum efficiency of commercial CdTe photovoltaic modules (First Solar Inc.). Meanwhile, eutectic processing of CdSe-based core/shell emitters yields an 8-fold enhancement in their photoluminescence stability under backlight operation, addressing the reliability bottleneck for display technologies. Together, these findings establish eutectic NC processing as a scalable route to efficient, durable photoconversion materials for energy applications.

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

Shifting the MLCT of d 6 metal complexes to the red and NIR

Light-active d 6 -coordination compounds hold great promise for light energy conversion, sensors and therapeutic applications. However, the activity in the red-to-NIR spectral region is highly desirable to convert solar light more efficiently, use low-cost red-light sources and activate these chromophores in biological tissue environment. Due to their versatility, tunability and broad intense absorption, d 6 -coordination compounds with metalto-ligand charge transfer (MLCT) transitions are especially interesting. This review article offers a comprehensive collection of strategies to tune MLCT excited states in d 6 metal complexes and gives insights on group 6 to group 9 transition metals and their respective state-of-the-art MLCT engineering towards red-shifted absorption and emission properties with long-lived excited states. Strategies comprise lowering the π* level of the ligands, destabilizing and mixing of the metal-based HOMO, switching within a group of transition metals, matrix effects and insights into dealing with excited state deactivation in the context of the energy gap law.

Metal to ligand charge transfer (MLCT)↗
DOE OSTI2026

Electronegativity-Guided Site Differentiation in High-Entropy Alloy for pH-universal Hydrogen Evolution Reactions

Enhancing the intrinsic activity of transition metal catalysts for the hydrogen evolution reaction (HER) remains a critical challenge in sustainable energy conversion. Herein, we report an electronegativity-guided site differentiation strategy in a single-phase CoNiCuMoW high-entropy alloy (HEA) via electrodeposition by incorporating high-electronegativity 4d/5d orbital transition metals (Mo, W) into the face-centered cubic (fcc) matrix (CoNiCu). The as-synthesized HEA demonstrates exceptional HER performance in all pH conditions, delivering an outstanding overpotential of 65 mV (alkaline), 28 mV (acidic), and 155 mV (neutral) at a current density of 100 mA cm−2, showing performance comparable to commercial Pt/C and has excellent long-term stability at high current density (1 A cm−2, 1000 h). X-Ray absorption spectroscopy (XAS) and density functional theory (DFT) calculations reveal that the incorporation of Mo/W simultaneously alters the local coordination environment and induces element-dependent charge redistribution, accompanied by a system-level d-band center downshift, thereby optimizing the hydrogen binding strength across multimetallic sites. Meanwhile, oxophilic Mo/W sites lower the water dissociation energy barrier. These synergistic effects collectively enable efficient and durable pH-universal HER performance.

Wu, Yutong↗
DOE OSTI2026

Power conversion in SnS photocathodes made by electrochemical growth is limited by recombination at (002) buried facets

Herzenbergite α-SnS is a promising p-type semiconductor for photovoltaic and solar fuel applications, but current devices are plagued by substantial photovoltage losses. Here we use vibrating Kelvin probe surface photovoltage for the first time to study the recombination losses in microcrystalline SnS photoelectrodes. α-SnS films of varied crystal orientation, size, and shape are obtained by electrochemical growth from aqueous tin( II ) chloride and sodium thiosulfate solutions near room temperature. After application of a CdS passivation layer, the films function as photocathodes for the methylviologen reduction reaction. Photoelectrochemical and surface photovoltage measurements reveal that the performance of these devices is sensitively controlled by mainly the SnS crystal orientation and to a lesser extent by the grain size. For example, the highest charge recombination rates of 8.97 × 10 14 s −1 cm −2 and lowest photocurrent (0.73 mA cm −2 ) and lowest photovoltage (0.12 V) occur for SnS films containing 500 nm crystals with irregular shapes and SnS lattices tilted away from the (001) orientation. On the other hand, the best performance (1.62 mA cm −2 , 0.16 V, 3.32 × 10 12 s −1 cm −2 ) is seen for 1100 nm fully (001) oriented SnS nanoplates. Furthermore, these findings agree with improved charge carrier mobility in the 001 direction and they also show that charge recombination in SnS films occurs mainly at dangling Sn–S bonds at buried (002) facets. Such buried interfaces need to be suppressed for optimized solar energy conversion with SnS.

Najaf, Zainab [University of California, Davis, CA↗
DOE OSTI2026

Graphene Quantum Dot Composites Embedded with CoZn Alloy Nanoparticles for Enhanced Oxygen Reduction and Evolution Reactions

Developing efficient and durable electrocatalysts for oxygen reduction (ORR) and oxygen evolution reactions (OER) is crucial for energy conversion technologies. In this study, core–shell graphene quantum dot (GQD) composites embedded with Co, Zn, and CoZn alloy nanoparticles were synthesized using a solid-state microwave synthesis method and systematically investigated for their electrochemical performance. The structural and compositional analyses confirm that the integration of transition metal nanoparticles enhances the electronic properties of GQDs, providing abundant active sites and facilitating charge transfer. Electrochemical characterization reveals that GQD-CoZn-3 (GQD:Co:Zn = 10.5:0.5:0.5) exhibits superior ORR and OER catalytic activities, achieving the highest current densities of 205 A g–1 and 102 A g–1 at 100 mV s–1, respectively. These performance values surpass those of pristine GQDs and single-metal (Co or Zn) embedded counterparts, emphasizing the strong synergistic effect between the CoZn alloy and the functionalized carbon framework. Impedance measurements further reveal a substantial reduction in charge-transfer resistance, while chronoamperometry tests demonstrate excellent catalytic stability and CO tolerance, highlighting the robustness of the core–shell GQD structure. These findings provide valuable insights into the design of advanced carbon-based electrocatalysts for energy applications.

Panda, Pradeep Kumar↗
DOE OSTI2026

Wave energy converter buoy for Arctic observations

Ocean observation buoys are currently powered-constrained by battery storage capacity or available solar power. Power constraints limit the number of measurements that can be made and the lifetime of the buoys. Ocean surface wave energy could be used for power production, but wave energy converters are not yet commercially available for ocean observation buoys. Here we present the design and testing of a drifting wave energy converter buoy using a pendulum transmission system (PTS). The wave energy converter buoy was designed to operate in Arctic temperatures and wave conditions, but it could be used in areas with warmer temperatures and larger waves. Field tests measured a maximum power production of 5 watts in waves with a significant wave height of 0.42 meters and a ten minute average power production of 37 milliwatts. Power production increased with the energy period and significant wave height. The energy harvesting capabilities of the PTS showed the utility of adding a wave energy conversion device to a drifting ocean observation buoy.

Arctic observations↗
DOE OSTI2025

Redox Couples Control Band Bending, Photovoltage, and Quasi-Fermi Levels in Tungsten Oxide (WO 3 ) Photoanodes

Tungsten oxide (WO 3 ) is a well-known photoanode and photocatalyst for photoelectrochemical (PEC) water oxidation. Because the compound has a deep valence band, it can facilitate the oxygen evolution reaction without added cocatalysts, and it can drive the oxidation of species with much higher electrochemical potentials, including the conversion of water to hydrogen peroxide, sulfate to persulfate, and iodate to meta-periodate. Here, we use the liquid vibrating Kelvin probe surface photovoltage (liquid VK-SPV) technique in combination with open circuit potential (OCP) and photoelectrochemical (PEC) scans to assess the possibility of reaching such oxidizing potentials in aqueous electrolytes and at open circuit. Here, this is done by mapping the quasi-Fermi levels of electrons and holes at the interfaces as a function of the light intensity. Nanostructured WO 3 photoelectrodes for this purpose were fabricated by thermal annealing of a tungstic acid solution on fluorine-doped tin oxide. Electrochemical measurements are conducted at open circuit and 400 nm LED light illumination in electrolytes containing fast (O 2 /H 2 O 2 ), slow (O 2 /H 2 O), and very oxidizing (NaIO 4 /NaIO 3 ) redox couples. Photovoltage values scale with the light intensity and with the built-in potential for each redox couple and reach values up to 0.61 V under 20 mW cm –2 illumination for the NaIO 4 electrolyte. This shows that the photoelectrodes behave like Schottky-type diodes whose maximum possible energy output is determined mainly by the built-in voltage of each junction. For slow redox couples, the quasi-Fermi level of the holes increases with light intensity due to hole accumulation at the WO 3 –liquid interface. For example, for the O 2 /H 2 O electrolyte, interfacial hole accumulation and removal occur on the 90–300 s time scale. For the fast hole acceptor H 2 O 2 , on the other hand, the quasi-Fermi level of the photoholes is pinned to the electrochemical potential of the O 2 /H 2 O 2 couple. This limits the energy conversion efficiency of the electrode. Overall, these results reveal the influence of charge transfer thermodynamics and kinetics on the photovoltage of WO 3 . Furthermore, the work further establishes VK-SPV as a contactless method to observe the photovoltage, carrier dynamics, and quasi-Fermi levels of semiconductor-liquid junctions.

Electrodes↗
DOE OSTI2024

TEAMER - Extreme Events Modeling for the MARMOK-OWC Wave Energy Converter

Through the TEAMER program, Sandia National Laboratories (SNL) collaborated with IDOM Incorporated to study their MARMOK-Oscillating Water Column (MARMOK-OWC) wave energy conversion device. The study yielded a quantitative understanding of hydrodynamic pressures on the oscillating water column (OWC) device surfaces, the mooring tensions, and the dynamic performance of the device under extreme ocean wave conditions. This project utilized a comprehensive multi-phase Navier-Stokes flow solver with an overset body-fit mesh to predict fluid velocities and hydrodynamic forces on the MARMOK-OWC device. Computational Fluid Dynamics (CFD) analysis were conducted using OpenFOAM. This data includes the OpenFOAM cases (setup and data) to run the extreme events developed during the project. This project is part of the TEAMER RFTS 4 (request for technical support) program.

16 TIDAL AND WAVE POWER↗
NASA NTRS2009

Utilizing Ocean Thermal Energy in a Submarine Robot

A proposed system would exploit the ocean thermal gradient for recharging the batteries in a battery-powered unmanned underwater vehicle [UUV (essentially, a small exploratory submarine robot)] of a type that has been deployed in large numbers in research pertaining to global warming. A UUV of this type travels between the ocean surface and depths, measuring temperature and salinity. The proposed system is related to, but not the same as, previously reported ocean thermal energy conversion (OTEC) systems that exploit the ocean thermal gradient but consist of stationary apparatuses that span large depth ranges. The system would include a turbine driven by working fluid subjected to a thermodynamic cycle. CO2 has been provisionally chosen as the working fluid because it has the requisite physical properties for use in the range of temperatures expected to be encountered in operation, is not flammable, and is much less toxic than are many other commercially available refrigerant fluids. The system would be housed in a pressurized central compartment in a UUV equipped with a double hull (see figure). The thermodynamic cycle would begin when the UUV was at maximum depth, where some of the CO2 would condense and be stored, at relatively low temperature and pressure, in the annular volume between the inner and outer hulls. The cycle would resume once the UUV had ascended to near the surface, where the ocean temperature is typically greater than or equals 20 C. At this temperature, the CO2 previously stored at depth in the annular volume between the inner and outer hulls would be pressurized to approx. equals 57 bar (5.7 MPa). The pressurized gaseous CO2 would flow through a check valve into a bladder inside the pressurized compartment, thereby storing energy of the relatively warm, pressurized CO2 for subsequent use after the next descent to maximum depth.

Jones, Jack↗
DOE OSTI2025

Ammonolysis Under NH 3 –Limiting Conditions as a Pathway to Improved LaTiO 2 N Water Splitting Photoanodes

LaTiO 2 N is a promising intermediate band gap semiconductor for the water splitting reaction, a pathway to hydrogen fuel from solar energy. However, the photoelectrochemical (PEC) activity of the material is hindered by defects, particularly Ti(III) species, which promote photocarrier recombination. These defects are formed during the high-temperature ammonolysis reaction. Here we show that improved LaTiO 2 N materials can be synthesized under NH 3 -limiting conditions by introducing N 2 to lower the NH 3 partial pressure to0.13atm.This reduces the Ti(III) defect density in the material from 6.06 × 10 16 to ∼4.61 × 10 15 cm −3 , by a factor of 13, based on electron paramagnetic resonance (EPR) spectroscopy. Any remaining Ti(III) defects are localized at the LaTiO 2 N surface, according to X-ray photoelectron spectroscopy (XPS), due to the formation of a depletion layer in the semico. Optical absorption spectra of the improved LaTiO 2 N reveal a blue-shifted band gap absorption edge and a suppressed sub-band gap absorption. Defect removal also reduces a sub-band gap surface photovoltage feature visible in the 1.0 atm reference material. The improved LaTiO 2 N supports a 1.57 mA cm −2 water oxidation photocurrent at 1.23 V RHE under simulated sunlight conditions, and an enhanced quantum efficiency of 4.5% (400 nm) for photocatalytic oxygen evolution from aqueous silver nitrate solution. Stable PEC operation is observed for over 55 min. This confirms that ammonolysis under NH 3 -limiting conditions improves the solar energy conversion properties of LaTiO 2 N. The ability to control metal ion defects in oxynitrides by varying the ammonia partial pressure during ammonolysis might be generally useful for the preparation of metal nitrides and oxynitrides.

defects↗
DOE OSTI2024

An Advanced Cooling Device for Concentrated Photovoltaic Systems

Concentrated photovoltaics (CPV) have the potential to significantly enhance the energy conversion utilization of solar panels and reduce solar generation costs, making them a crucial area of advancement in solar power generation technology. However, the concentration of sunlight can lead to overheating of solar panels, resulting in a notable reduction in both the efficiency of solar power generation and the lifespan of the panels. This challenge remains the predominant technical hurdle that hinders the application of concentrated photovoltaic power generation technology. In this study, we propose a new cooling method for concentrated photovoltaic power generation systems via an integrated approach of incorporating Phase-Change Thermal Storage (PCTS) and Thermoelectric Generator (TEG) technology. This new method not only enhances the overall system's electricity generation efficiency but also effectively resolves the technical challenge of concentrated photovoltaic panel overheating issues, ensuring the continuity of concentrated photovoltaic power generation and extending the lifespan of solar panels and their components. In order to make full use of the wasted heat generated by photovoltaic power generation and effectively improve the power generation efficiency of the system, this work developed a phase change heat storage device based on a phase change material. This device uses the temperature difference between day and night to recover wasted heat from photovoltaic power generation. Through integration with the thermoelectric power generation system, thermal energy can be converted into electrical energy. In addition, the Peltier effect of thermoelectric materials is used to construct a photovoltaic panel overheating protection system, which significantly improves the reliability and service life of the system.

Gou, Yimeng↗
DOE OSTI2026

Evolution of size-selected Pt cluster catalysts on prototypical oxide supports

The current quest for new pathways into sustainable, efficient and durable energy conversion technologies makes the used for a fundamental understanding of the atomic-scale phenomena underlying catalytic processes ever more pressing. In this context, characterizing catalyst particles in situ provides valuable information about the evolution of their composition, structure, oxidation state and charge state during an ongoing process. To disentangle the influence of individual parameters – temperature, pressure, gas composition, cluster size, as well as support acidity, redox state and defect density – it is crucial to control them precisely and separately in experiments. At the example of size-selected Pt n clusters – i.e. sub-nm particles defined to the exact number of atoms – on flat oxide supports, we follow their rich evolution phenomena via (synchrotron-based) X-ray photoelectron spectroscopy (XPS) and scanning tunnelling microscopy (STM) during temperature ramps and in various gas environments. Here, we present our experience with these highly defined, yet complicated-to-create samples in ultra-high vacuum (UHV) and at mbar pressures. We discuss their stability during transport to synchrotrons and under reaction conditions on three prototypical oxide supports and show the various phenomena that can be disentangled. Ptn clusters on the non-reducible silicon dioxide, SiO 2 , remain size-selected and show remarkable stability. Doping strongly influences the size-dependent binding energy shifts and changes the Pt response to oxidative and reaction conditions, which we attribute to different cluster geometries: p-type doping leads to wetting, enhanced sinter resistance and a diminished response to oxidative environments, compared to clusters on n-type doped samples. We compare the system with our previous findings of a similar change in dimensionality for Pt 20 clusters on the reducible ceria, CeO 2 (111), support, induced by modulation of its O vacancy density. The Pt n /CeO 2 system is particularly interesting for strategies to stabilize and redisperse Pt clusters dynamically. Finally, we study the evolution of Pt n clusters on another reducible oxide support, magnetite, Fe 3 O 4 (001), in 0.1 mbar alternating redox conditions at RT and elevated temperature. In analogy to findings previously reported for Pt/TiO 2 (110), the clusters either become encapsulated by a thin oxide film via strong metal–support interaction (SMSI) or deeply buried in the magnetite. Overall, our approach of following the evolution of size-selected clusters on oxide supports leads to fundamental atomic-scale insights on nano-scale catalyst materials, on our path to sustainable, dynamic and self-repairing catalysts.

Falling, Lorenz J. [Technical Univ. of Munich (Ger↗
DOE OSTI2025

Cyclometallated Co(III) Complexes with Lowest-Energy Charge Transfer Excited States Accessible with Visible Light

The Co(III) complexes, cis-[Co(ppy) 2 (L)]PF 6 , where ppy = 2-phenylpyridine and L = bpy (2,2′-bipyridine; 1), phen (1,10-phenanthroline; 2), and DAP (1,12-diazaperylene; 3), are reported and their photophysical properties were investigated to evaluate their potential as sensitizers for applications that include solar energy conversion schemes and photoredox catalysis. Calculations show that cyclometallation in the cis-[Co(ppy) 2 (L)]PF 6 series affords strong Co(dπ)/ppy(π) orbital interactions that result in a Co/ppy(π*) highest occupied molecular orbital (HOMO) and a lowest unoccupied molecular orbital (LUMO) localized on the diimine ligand, L(π*). Complexes 1–3 exhibit relatively invariant oxidation potentials, whereas the reduction event is dependent on the identity of the diimine ligand, L, consistent with the theoretical predictions. For 3 a broad Co/ppy(π*) → L(π*) metal/ligand-to-ligand charge transfer (ML-LCT) absorption band is observed in CH 3 CN with a maxima at 507 nm, extending beyond 600 nm. Upon excitation of the 1ML-LCT transition, transient absorption features consistent with the population of a 3 ML-LCT excited state with lifetimes, τ, of 3.0 ps, 4.6 and 42 ps for 1, 2 and 3 in CH 3 CN respectively are observed. Upon irradiation with 505 nm, 3 is able to reduce methyl viologen (MV 2+ ), an electron acceptor commonly in photocatalytic schemes. Here, to our knowledge, 3 represents the first heteroleptic molecular Co(III) complex that combines cyclometallation with a diimine ligand with lowest-lying metal-to-ligand charge transfer excited states able to undergo photoinduced charge transfer with low-energy green light. As such, the structural design of 3 represents an important step toward d6 photosensitizers based on earth abundant metals.

Energy↗
DOE OSTI2026

First-Principles Evaluation of Proton Hopping in Tetrahedral Oxide Motifs

Proton-conducting oxides (PCOs) are important materials used as ionic conductors for energy conversion technologies. Existing research efforts on PCO optimization and discovery generally focus on complex perovskite-based oxides that require doping and alloying to engineer oxygen deficiency and high proton conductivity. However, the variety of chemical compositions and coordination environments in oxides poses challenges for efficient materials design. In this computational study, we construct a database of simplified motifs to elucidate the relationship between fundamental materials chemistry and proton kinetics. Specifically, we focus on the zincblende crystal structure as a proxy for tetrahedral metal–oxide (M–O) coordination environments. We systematically quantified the effects of cation type, oxidation states, and M–O bond lengths on the proton hopping barrier, and found that strong M–O bonds and metal cations with large and variable oxidation states (e.g., Mo 6+ , V 5+ ) lead to smaller proton hopping barriers. By mapping the candidate cations and their preferred bond geometries onto materials databases such as the Inorganic Crystal Structure Database (ICSD) and Materials Project, we identified real materials containing the corresponding metal–oxide units. In general, we observed good agreement between the calculated proton hopping barriers obtained in real crystal structures and those predicted by our motif database. We also discuss the limitations of our model and possible future extensions to improve its predictive capabilities. Overall, our model provides a first step for the rational design and quick screening of energy-efficient PCOs.

organic↗
DOE OSTI2026

Benchtop Autonomous Electrochemical Characterization System for Combinatorial Thin-Film Solid Oxide Electrodes

The design of materials for electrochemical energy conversion is complicated by a vast search space of candidate materials and multifaceted property requirements: multicarrier conductivity, stability, and catalytic activity are all necessary but rarely intersect. Although self-driving laboratories are rapidly rising to address such material optimization problems, the required infrastructure for integrated, large-scale robotic facilities can be cost-prohibitive. Here we develop and evaluate a closed-loop measurement system for efficient screening of proton-conducting oxide electrodes for ceramic fuel cells and electrolyzers, building on top of an existing benchtop instrument and integrating techniques for rapid impedance measurement and automated analysis. This system exemplifies a “minimum viable” self-driving implementation that can deliver substantial benefits with relatively simple infrastructure. Combinatorial thin-film microelectrode libraries are characterized with a recently developed joint time-domain and frequency-domain impedance measurement technique, which provides an order-of-magnitude acceleration relative to conventional impedance spectroscopy. The distribution of relaxation times is extracted from impedance data and analyzed without human intervention. These results feed an active learning and Bayesian optimization process that learns to predict electrochemical impedance as a function of material composition, measurement temperature, oxygen partial pressure, and electrical bias, which further reduces the screening time by tenfold with optimized experimental sequences. We apply this system to Ba⁡(Co,Fe,Zr,Y)⁢O 3−𝛿 combinatorial libraries and evaluate its effectiveness for learning material property trends and optimizing expensive-to-evaluate properties such as activation energy. This offers insights into key methodological aspects of practical autonomous experimentation, including surrogate model validation, cost-aware acquisition functions, and high-throughput data interpretation. Our results demonstrate the efficacy of the system for rapidly gathering information, but also highlight real-world experimental challenges of thin-film degradation and numerical instability in surrogate models.

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

Electron-Phonon Renormalization in the Proton-Conducting Electrolyte Ba Zr O 3 and Its Implications for High-Temperature Electrolysis

Electrical leakage is an inherent problem in solid-oxide fuel and electrolyzer cells, limiting their energy-conversion efficiency. High concentrations of electrons or holes can exacerbate this issue. However, it is largely unclear how the typical high operating temperatures of the systems influence their charge-carrier concentrations. In this work, we use first-principles calculations to examine how lattice vibrations impact electrical conductivity in conventional electrolytes, using Ba Zr O 3 as a representative material. Our analysis shows that phonon-induced shifts in the band gap and band edges lead to a dramatic increase in p -type carrier concentrations at temperatures above 600 K, compared to models that neglect temperature effects. Additionally, we reveal the importance of oxygen-ion motion on band-edge positions, which makes valence-band-edge shift dominate the band-gap change. Our study provides a protocol for calculating phonon-induced changes in similar oxides, paving the way for interrogating electrical leakage in electrolytes for high-temperature operation. Published by the American Physical Society 2025

25 ENERGY STORAGE↗