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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

An Atmospheric Aerosol Short Course for Early Career Scientists

The first Department of Energy (DOE) Environmental and Molecular Science Laboratory (EMSL)/Atmospheric Radiation Measurement (ARM) aerosol summer school was held July 15-19, 2019 at the EMSL user facility located at Pacific Northwest National Laboratory. The school set out to provide graduate students and early-career scientists an overview of atmospheric aerosol science and an introduction to the measurement techniques available through the EMSL and ARM user facilities to address current aerosol science issues. Instructors for the course were drawn from scientists from the EMSL (Laskin et al., 2016; China et al., 2018) and ARM facilities (McComiskey and Ferrare, 2016) as well as from the DOE Atmospheric System Research (ASR) program. Student support for the summer school was also jointly provided by EMSL, ARM, and ASR. The school spanned five days with each day covering a particular theme. 25 students from 21 institutions attended morning lectures on aerosol composition, properties, theory, measurements, and modeling. During afternoons, the students explored instruments that collect and analyze aerosol samples at EMSL and PNNL’s Atmospheric Measurements Laboratory. They also tested relevant computer modeling simulations and learned about NWChem, EMSL’s open-source computational chemistry software suite.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Long Term Degradation of LSM Based SOFC Cathodes: Use of a Proven Accelerated Test Regimen

The overall goals of the program were: • To understand the microstructural basis of long-term performance loss in solid oxide fuel cells (SOFCs) with cathodes based on lanthanum strontium manganite (LSM, (La 1–x Sr x ) 1–yM nO 3±z ); • To develop strategies for optimizing LSM–based cathodes that achieve improved long-term performance, while exhibiting microstructural and chemical stability, for commercial fuel cell systems. The research project carried out accelerated testing of SOFCs with LSM-based cathodes of selected compositions. After intervals of accelerated testing (and control tests using non-accelerated conditions), the cells underwent extensive microstructural characterization to determine the physical and chemical changes in the cells. By analysis of a) the results of the testing, b) the observed microstructural changes, and c) the differences in these correlations between different cathode compositions and test durations, the research: • Identified a correlation between microstructural change and performance loss: specifically, between decrease of three-phase boundary (TPB) density and increase of area specific re-sistance (ASR) during operation; • Identified a cathode composition parameter — Mn excess, defined as 1/(1–y) in (La 1–x Sr x ) 1–y MnO 3±z ) — and how it affects TPB density, ASR and change of cell performance over time.

08 HYDROGEN↗
DOE OSTI2022

Microphysical-macrophysical interactions in low cloud systems over the Eastern North Atlantic

How low clouds over the oceans respond to changes in atmospheric greenhouse gases and aerosol particles is poorly understood. Climate model disagreement in these responses limits the accuracy of predictions of future climate. Processes governing the behavior of marine low cloud need to be improved in models and comprehensive long-term observations provide important constraints. Cloud structure and impacts on climate are shaped by processes operating on a wide range of time and space scales, which interact to modulate cloud dynamics, boundary layer structure, and precipitation. The Atmospheric Radiation Measurement (ARM) Eastern North Atlantic (ENA) site at Graciosa Island (Azores, 28°W 39°N) began taking measurements in late 2013 to address the need for comprehensive cloud, aerosol, and meteorological observations in a remote marine low cloud environment. The site straddles the boundary between the subtropical and midlatitude climate zones in the eastern North Atlantic and experiences a great diversity of meteorological and cloud conditions. In addition, the ENA site is downwind of the North American continent and is periodically impacted by continental aerosol particles transported there on the prevailing winds. In response to a 2014 proposal call, our team (ENA Site Science Team) laid out a strategy to accelerate research focused on understanding the multi-scale interactions that shape cloud properties by maximizing the utility of the observational capabilities of the ENA site. The proposed work aligned with the scientific directions of the ASR Working Groups. The team, together with collaborators, conducted a program of research focused upon multi-scale cloud processes. The team worked with scientists both within and outside the Atmospheric System Research (ASR) program, and with the ARM infrastructure to ensure that the full potential of the ENA site is realized. The suite of instruments at the ENA site has been increasing since the site’s inception and is now essentially complete. In 2019, we laid out a two-year extension of the research, and were granted an extension of the Site Science award.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Translator Plan: A Coordinated Vision for Fiscal Years 2023-2025

Translators serve a unique role in the U.S. Department of Energy (DOE)’s Atmospheric Radiation Measurement (ARM) user facility, offering scientific input through various leadership and service roles. The Translators direct the creation of value-added products (VAPs) and analysis tools that make ARM measurements more accessible to the scientific community. Translators also serve as liaisons between users and the ARM infrastructure, collecting information about priorities and communicating ARM data and services. A key group focus is supporting the DOE Atmospheric System Research (ASR) program scientists and ASR’s efforts towards a process-level understanding of cloud-aerosol interactions, and in reducing uncertainty in global climate model projections. The ARM Translator Group (Table 1) consists of the five Translators, a representative of software development, and one from the Data Quality Office (DQO). Additionally, the ARM Engineering and Process Manager participates in this group and provides input and direction from ARM and its programmatic priorities.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

An Active and Resilient Bilayer Oxygen Electrode for Intermediate Temperature Reversible Solid Oxide Cells

High temperature solid oxide cells (SOCs) have intrinsic advantage in efficiency over conventional internal combustion engines for power generation and low-temperature electrolysis cells for H2 production. This efficiency advantage could potentially lead to cost saving and emission reduction. However, commercialization of the current SOCs technology is hindered by its poor durability. One major component with the durability issue is oxygen electrode (OE). For example, the durability of OEs can be negatively affected by the gaseous Cr-species originated from the air oxidation of high-temperature alloy interconnect. For electrolysis operation, on the other hand, delamination of OE from electrolyte, particularly at high current densities, has been identified as a major cause for the performance degradation. Therefore, developing robust and active OEs is of critical importance to SOC technology. WE have previously demonstrated a new bilayer OE with strong activity and stability. Here in this presentation, we present recent results of electrochemical characterization on bilayer OE operating under both fuel cell and electrolysis modes. We will first show the optimization of bilayer OE in terms of thickness, morphology, and calcination temperature and their impacts on cell area specific resistance (ASR). With three-electrode symmetric cell configuration, we also show the results of charge transfer ASR of bilayer OE as a function of current density, temperature, and time in different atmospheres. The results are further compared with the baseline OE (LSCF+GDC) to demonstrate the advantage of bilayer OE.

Huang, Kevin↗
DOE OSTI2024

NSA Site Science: Use of ARM Observations from Northern Alaska to Evaluate and Improve Prediction Capabilities

The Arctic is warming at a rate nearly double that of the rest of the planet, leading to profound changes in atmospheric, oceanic, and ice processes. The U.S. Department of Energy's (DOE) Atmospheric Radiation Measurement (ARM) user facility has played a significant role in Arctic research, operating observatories in Alaska's North Slope for over 25 years. These observatories provide a rich, and wide-reaching dataset that offers insight into atmospheric processes in northern Alaska. This report details the results of a nine-year research project (2015–2024) supported by the DOE Atmospheric Systems Research (ASR) program, that leverages data from ARM’s deployment of observing facilities at Utqiaġvik (known as the North Slope of Alaska, or NSA, site) and Oliktok Point, Alaska. The project was conducted in two phases: - Phase 1 (2015–2019): Focused on understanding key atmospheric processes at Oliktok Point, including cloud formation, high-latitude precipitation, aerosol-cloud interactions, and cloud properties. - Phase 2 (2019–2024): Extended the research to the broader North Slope region, using data from both Oliktok Point and Utqiaġvik. Topics explored included surface energy budgets, atmospheric stability, ice nucleation processes, and microphysics in Arctic clouds. The project resulted in numerous research products, including 50 peer-reviewed publications and dissertations, 169 presentations, and 10 data products. These products cover a variety of topics, including: - Cloud Macro- and Microphysical Properties: Arctic clouds play a crucial role in energy transfer, and accurate representation in models is critical. The study explored cloud transitions, ice crystal shapes, and dual-wavelength radar data to understand ice crystal habits and size distributions. - Aerosol Properties and Processes: The team examined aerosol sources in the Arctic, including industrial emissions and natural sources. Observations showed significant spatial gradients in aerosol concentrations due to human activities and wildfire smoke. The influence of aerosols on cloud formation and the surface energy budget was also assessed. - Aerosol-Cloud Interactions: Research revealed that aerosols might suppress cloud ice production, affecting cloud radiative forcing and precipitation. The impact of local industrial emissions on cloud properties was also investigated. - Contextualizing the North Slope of Alaska in the context of the broader Arctic: To understand broader trends, the project evaluated large-scale circulation patterns and the influence of weather systems on the Arctic. Studies indicated that large-scale processes play a significant role in temperature patterns and the timing of snowmelt. - Advancing ARM Observational and Modeling Capabilities: The project developed new radar data products and advanced measurement techniques, including clutter mitigation and drizzle detection. Uncrewed aerial systems (UAS) and tethered balloon systems (TBS) were deployed to gather detailed atmospheric data. Additionally, the project supported 10 early career scientists, providing training and mentorship to undergraduate interns, graduate students, postdoctoral researchers, and early career researchers. These efforts contributed to the advancement of ARM research capabilities and fostered a new generation of scientists skilled in Arctic atmospheric research. Ultimately, this ASR-supported project has provided valuable insights into Arctic atmospheric processes and their broader climate implications. Recommendations for future work include continuing support for long-term observing at Arctic locations to foster additional research, further exploration of aerosol-cloud interactions and the potential impacts of enhanced industrialization of the Arctic, and expanded use of uncrewed systems to gather data in this remote and harsh environment. Additionally, the data products developed by this work, and the data products developed through the ARM infrastructure, leave a treasure-trove of additional information that should be explored for many years to come to gain additional insight into physical processes in the Arctic atmosphere that drive the rapid changes occurring in at high latitudes and their global impact.

58 GEOSCIENCES↗
DOE OSTI2020

Concrete Structure Health Monitoring Using Vibro-acoustic Testing and Machine Learning

Assessment and management of aging concrete structures in nuclear power plants require a more systematic approach than simple reliance on margins of safety in existing codes. Research is required to deploy online monitoring capability to assess the health of concrete structures in nuclear power plants and perform predictive analytics based on heterogeneous measurements, in order to reduce the operation and maintenance costs. The research effort described in this report focuses on the health monitoring of concrete slabs containing reactive aggregates using the vibro-acoustic modulation (VAM) technique and predictive modeling. The research is developing an approach to enable detection, localization, and estimation of the extent of degradation in concrete slabs due to alkali-silica reaction (ASR). The project outcomes are generic and extendable to other degradation modes in concrete. A concrete slab without reinforcements was cast at Vanderbilt University and cured in aggressive conditions to accelerate ASR degradation. In this report, we develop a methodology for the automation of VAM testing, and the construction of machine learning models to facilitate damage localization in concrete structures. We investigate how machine learning models based on physics simulation data can be effectively utilized for damage localization (damage location and depth) and estimation in a concrete slab specimen. Our study indicates that these models could potentially support damage localization and estimation for NPP structures.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Annual Summary Report (FY 2025) Performance Assessment for the Integrated Disposal Facility

The purpose of this Annual Summary Report (ASR) for fiscal year (FY) 2025 is to evaluate the continued adequacy of the Integrated Disposal Facility (IDF) Performance Assessment (PA) and Disposal Authorization Statement (DAS). This report consolidates relevant monitoring data, modeling analyses, and regulatory reviews to demonstrate a reasonable expectation that the PA objectives and performance measures will be met, as required under DOE O 435.1, Radioactive Waste Management. The ASR follows the guidance in DOE-STD-5002-2017, Disposal Authorization Statement and Tank Closure Documentation, which provides a framework for maintaining the validity of the DAS through periodic assessment of facility performance and compliance with waste disposal requirements.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Atmospheric System Research Workshop Report: New Directions in Atmospheric Ice Processes Research

Atmospheric ice processes are critical for precipitation production, cloud dynamics, and radiative properties and contribute to uncertainties in Earth’s energy budget and hydrological cycle, yet they remain poorly understood. To address this, ASR convened a 2.5-day workshop with 28 experts in laboratory measurements, field observations, and cloud modeling. The primary goal was to identify key knowledge gaps and prioritize future directions in atmospheric ice processes research. The outcomes of this workshop are expected to inform ASR and prompt improvements in cloud and Earth system models (ESMs) by advancing the fundamental understanding of ice processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Annual Summary Report (FY 2025) Composite Analysis for Low-Level Waste Disposal in the Central Plateau of the Hanford Site

In accordance with DOE M 435.1-1, Radioactive Waste Management Manual, requirements, the U.S. Department of Energy (DOE) Hanford Field Office (HFO) prepared this Annual Summary Report (ASR) for fiscal year (FY) 2025 for the Hanford Site Composite Analysis (CA) reported in DOE/RL-2019-52, Composite Analysis for Low-Level Waste Disposal in the Hanford Site Central Plateau (FY 2020) (hereinafter referred to as the Hanford Site Composite Analysis). The preparation of this ASR follows the technical specifications provided in DOE-STD-5002-2017, Disposal Authorization Statement and Tank Closure Documentation.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

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

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

UV/Vis spectroscopy↗
DOE OSTI2024

A high-performance intermediate temperature reversible solid oxide cell with a new barrier layer free oxygen electrode

The best solution to address the critical durability issue of solid oxide electrolytic cells (SOECs) for high-efficiency and high-rate H 2 production is to lower the operating temperature without sacrificing the performance. Developing high performance oxygen electrodes (OEs) is a key to capitalizing this solution. Here, in this paper, we report on a highly active OE for intermediate temperature ZrO 2 -based SOECs without a CeO 2 barrier layer. The new barrier-layer-free (BLF) OE is a composite of two materials, (Bi 0.75 Y 0.25 ) 0.93 Ce 0.07 O 1.5±δ (BYC) that exhibits high oxide-ion conductivity and La 0.8 Sr 0.2 MnO 3 (LSM) that possesses a high electronic conductivity to enable fast oxygen reduction/evolution reactions (ORR/OER). Featuring a microscale porous BYC scaffold decorated with high surface area LSM nanoparticles (NPs), the new BLF-OE exhibited a low area specific resistance (ASR) of 0.10 Ω cm 2 at 650 °C in air. With 50%H 2 -50%H 2 O as a feed to hydrogen electrode (HE) and air to OE, the single cell performance achieved 588 mA cm -2 at 0.80 V in the fuel cell mode and 688 mA cm -2 at 1.30 V in the electrolytic mode at 650 °C. Our in-house testing showed that this level of performance was ~3.5x higher than the cell with the benchmark La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3-δ -Ce 0.9 Gd 0.1 O 2-δ OE. The long-term durability testing under alternating fuel cell and electrolytic modes showed a low degradation rate of 0.10 mA cm -2 h -1 over 550 hours. These encouraging results showed the great promise of the newly developed BYC-LSM to be an excellent OE candidate for intermediate temperature SOECs.

25 ENERGY STORAGE↗
DOE OSTI2026

Bipolar Membrane Electrodialyzers as Flexible Demand Response Resources: Co-Optimization of Cost Savings and Product Formation

Bipolar membrane electro dialyzers (BPMED) are widely used for chemical production and processing, including in the emerging ocean alkalinity enhancement (OAE) industry. In this paper, we explore the potential of BPMED devices as flexible electrochemical loads within power system operations. Using a multi-objective optimization framework, we evaluate BPMED operation across 24-hour and monthly horizons to examine how dispatch strategies respond to electricity price and grid conditions. Simulation results show that altering the relative weights of the choices in the objective function strongly shape the operating patterns, with cost-focused strategies that suppress the operation during peak prices. Furthermore, we propose alternative formulations that optimize operations to achieve both cost savings and alignment with periods of lower grid-side carbon intensity (CI), as low grid-side CI is key to maximize OAE efficiency. Additionally, a detailed sensitivity analysis highlights the importance of device properties, where low area-specific resistance (ASR) of membrane and high current efficiency (CE) are observed to jointly unlock cost-effective operation. However, even modest shunt efficiency losses are observed to erode performance and decrease system value. Importantly, the analysis demonstrates that BPMED can serve as a controllable and flexible demand response resource, shifting load to support multiple grid-side objectives, including (but not limited to) renewable integration, alleviate peak demand, and provide co-benefits for system reliability. These findings underscore BPMED’s dual role as a process technology and a grid-supporting asset, pointing to promising pathways for operational optimization of multiple objectives.

Bhattacharya, Saptarshi (ORCID:0000000308902060)↗
DOE OSTI2023

Advances in imaging, scattering, spectroscopy, and machine learning-aided approaches for multiscale characterization of cementitious systems

Recent progress in methods used in the multiscale characterization of cementitious systems is reviewed, focusing on advances in imaging, scattering, and spectroscopy. The review includes relevant applications and developments in machine learning and other data analytics approaches to enhance characterization. Developments in imaging using light and electron microscopy as well as x-ray (i.e., from synchrotron) methods are summarized. Updates include scanning electron microscopy (SEM), transmission electron microscopy (TEM), tomography, and holography. A critical overview of spectroscopy (e.g., MAS NMR, Raman) and scattering (e.g., neutron, x-ray, synchrotron x-ray) methods is provided, and the intersection of these with imaging is developed (e.g., Raman imaging). Additionally, the paper summarizes recent developments in and implementations of state-of-the-art machine-learning algorithms and data analytics methods for automated, systematic, and/or quantitative analyses of image data sets. The review considers but is not limited to the application of these methods for investigating the hydration and microstructure development of cement phases, low-carbon-footprint cements (e.g., limestone calcined clay cements, LC3), environmental interactions (e.g., ASR) and model systems. Finally, the present work provides a critical presentation of advances in characterization methods that link together the composition and multiscale structure of cementitious materials.

42 ENGINEERING↗
DOE OSTI2023

Experimental review of the performances of protective coatings for interconnects in solid oxide fuel cells

Ferritic stainless-steel interconnects are used in solid oxide fuel cells; however, coatings are required to improve their performance. Although several types of coatings have been proposed, they have been scarcely investigated under similar conditions. This study compares the characteristics of uncoated Crofer 22 APU and eight different coatings on Crofer 22 APU for up to 3,000 hours at 800°C. The coatings were deposited at various research laboratories around the world, and the experiments were performed at Chalmers University of Technology, Sweden. Cross-sections of the samples were analysed using scanning electron microscopy and energy-dispersive x-ray spectroscopy. The (Co,Mn)-based coated steels showed more than 50-fold lower chromium evaporation and at least 3 times thinner Cr 2 O 3 scale thickness compared to uncoated steel. The coated steel samples showed lower area-specific resistance (ASR) values than the uncoated steel after 3,000 hours of exposure, irrespective of the coating thickness, composition and deposition method.

25 ENERGY STORAGE↗
DOE OSTI2025

Infiltrated electrodes for metal supported solid oxide electrolysis cells

Metal-supported solid oxide cells (MSOCs) are an alternative to conventional solid oxide cells (SOCs) based on ceramic cermets, offering lower material costs and higher operational flexibility. In this study symmetric MSOCs with infiltrated electrodes are explored for steam electrolysis operation to understand the underlying operation and degradation principles and suggest a direction for future MSOCs development. Two different fuel electrode backbones are used: an electronically-conductive lanthanum strontium co-doped iron nickel titanate (LSFNT) infiltrated with cerium-gadolinium oxide (CGO), or an ionic conductive zirconia based backbone (10ScYSZ) infiltrated with Ni:CGO. At the oxygen side, the backbone is 10ScYSZ, which is infiltrated with lanthanum-strontium co-doped cobalt oxide (LSC), or praseodymium oxide as cobalt-free alternative for comparison. This study suggests that the backbone electronic conductivity is key for good electrochemical performance as well as for boosting cell durability. Highly electronically conductive nanoparticles, especially nickel, were observed to irreversibly agglomerate driven by thermal conditions, whereas CGO proved to be a very stable electrocatalyst. At the fuel side, CGO (LSFNT) electrode showed lower ASR and degradation rate than Ni:CGO(ScYSZ) configuration with measured values of 0.50 Ω cm2 and 11 %/1000 h (at 0.60 A/cm2), and 0.70 Ω cm2 and 26 %/1000 h (at 0.50 A/cm2) at 1.30 V, respectively (700 °C, 50 % steam in hydrogen at the fuel side and air at the oxygen electrode side, LSC(ScYSZ) oxygen electrode).

25 ENERGY STORAGE↗
DOE OSTI2025

Overcoming the Conductance versus Crossover Trade-off in State-of-the-Art Proton Exchange Fuel-Cell Membranes by Incorporating Atomically Thin Chemical Vapor Deposition Graphene

Permeance–selectivity trade-offs are inherent to polymeric membranes. In fuel cells, thinner proton exchange membranes (PEMs) could enable higher proton conductance and increased power density with lower area-specific resistance (ASR), smaller ohmic losses, and lower ionomer cost. However, reducing thickness is accompanied by an increase in undesired species crossover harming performance and long-term efficiency. Here, we show that incorporating atomically thin monolayer graphene synthesized via scalable chemical vapor deposition (CVD) and tunable defect density into PEMs (Nafion, ~5–25 μm thick) can allow for reduced H 2 crossover (~34–78% of Nafion of a similar thickness) while maintaining adequate areal proton conductance for applications (>4 S cm –2 ). In contrast to most prior work using >50 μm symmetric Nafion sandwich structures, we elucidate the interplay of graphene defect density and Nafion proton transport resistance on the performance of Nafion|graphene composite membranes and find high-quality low-defect density CVD graphene (G) supported on Nafion 211 (~25 μm); i.e., N211|G has a high areal proton conductance (~6.1 S cm –2 ) and the lowest H 2 crossover (~0.7 mA cm –2 ). Fully functional centimeter-scale N211|G fuel-cell membranes demonstrate performance comparable to that of state-of-the-art Nafion N211 at room temperature as well as standard operating conditions (~80 °C, ~150–250 kPa-abs) with H 2 /air (power density ~0.57–0.63 W cm –2 ) and H 2 /O 2 feed (power density ~1.4–1.62 W cm –2 ) and markedly reduced H 2 crossover (~53–57%).

25 ENERGY STORAGE↗
DOE OSTI2024

Critical Assessment of Electronic Structure Descriptors for Predicting Perovskite Catalytic Properties

The discovery and design of materials which can efficiently catalyze the oxygen reduction and evolution reactions at reduced temperatures is important for facilitating the widespread adoption of fuel cell and electrolyzer technologies. Numerous studies have produced correlations between catalytic properties, such as oxygen surface exchange or electrode area specific resistance (ASR), and properties of the catalyst material. However, correlations have historically been limited in scope (e.g., using only a few materials or at a single temperature) and it has been difficult to provide detailed assessments of their robustness. Here, in this study, we assess the ability of the O p-band center electronic structure descriptor, obtained from density functional theory (DFT) calculations, to correlate with oxygen surface exchange rates, diffusivities, and area specific resistances for a large database of perovskite oxide catalytic properties. By data mining the literature, we obtain 747 catalytic property value data points spanning 299 unique perovskite compositions from 313 studies. We assess linear correlations of each property with the O p-band center and find generally modest correlations that are qualitatively useful (prediction mean absolute errors of about 0.5 log units are typical), where the correlations are improved at higher temperatures (e.g., 800 °C vs. 500 °C) and significantly improve when considering fits to the subset of materials which have multiple independent measurements. These findings suggest that the spread of property data is significantly influenced by experimental uncertainty, and subsequent measurements of additional materials will likely improve the O p-band center correlations.

30 DIRECT ENERGY CONVERSION↗