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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Polarons and electrical leakage in BaZrO 3 and BaCeO 3

The proton conductors barium zirconate (BaZrO 3 , or BZO), barium cerate (BaCeO 3 , or BCO), and their alloys have attracted considerable interest as solid-state electrolytes in solid-oxide fuel and electrolysis cells. However, the reasons for their non-negligible electrical conductivity, which can limit their performance, are not fully understood. To address that question, we use first-principles calculations based on density functional theory to study the properties of hole and electron polarons in BZO and BCO. We confirm that hole polarons form in both materials, slightly more favorably in BCO. Electron polarons, on the other hand, are stable only in BCO and in Ce-containing alloys; in pure BZO, electron polaron states are unfavorable relative to free carriers, though they become accessible when Ce impurities are introduced. In general, doped BZO and BCO will have negligible electron concentrations, but larger concentrations of holes and hole polarons may be present. Avoiding extreme O-rich conditions and limiting dopant concentrations are key strategies for reducing significant p -type electrical leakage. Furthermore, our results provide physical insights into the different electronic behaviors of BZO and BCO, which can be used to optimize their performance as pure ionic conductors.

08 HYDROGEN↗
DOE OSTI2026

Cation Data for the East River Watershed, Colorado (2014-2025)

This data package contains mean values for cation concentration for water samples taken from the East River Watershed in Colorado. Inductively coupled plasma mass spectrometry (ICP-MS) has been used to measure the concentrations of elements of interest simultaneously for the East River Watershed, Colorado groundwater and surface water samples to inform insights on the biogeochemistry processes within the watershed. The East River is part of the Watershed Function Scientific Focus Area (WFSFA) located in the Upper Colorado River Basin, United States. For samples collected prior to 06-16-2021, the instrumentation, Elan DRC II, PerkinElmer SCIEX, automatically switches among the three models necessary to analyze all 37 elements. These 37 elements include: (1) Lithium (Li), Beryllium (Be), Boron (B), Sodium (Na), Magnesium (Mg), Aluminium (Al), Silicon (Si), Phosphorus (P), Titanium (Ti), Cobalt (Co), Nickel (Ni), Copper (Cu), Zinc (Zn), Germanium (Ge), Arsenic (As), Rubidium (Rb), Strontium (Sr), Zirconium (Zr), Molybdenum (Mo), Silver (Ag), Cadmium (Cd), Tin (Sn), Antimony (Sb), Caesium (Cs), Barium (Ba), Europium (Eu), Lead (Pb), Thorium (Th), Uranium (U) using standard model, argon Ar as reaction gas, (2) Potassium (K), Calcium (Ca), Vanadium (V), Chromium (Cr), Manganese (Mn), Iron (Fe) using dynamic reaction cell (DRC) model, ammonia NH3 as reaction gas, and (3) Phosphorus (P) and Selenium (Se) using DRC model, oxygen O2 as reaction gas. Note for the samples with higher concentrations of chloride (Cl-), asenic (As) concentrations were analysed with DRC model (oxygen O2 as reaction gas) to avoid the interference of chloride. For samples collected on and after 06-16-2021, an advanced Agilent 8900 triple quadrupole inductively coupled plasma mass spectrometry system (Agilent 8900 QQQ ICP-MS, Agilent Technologies) has been used to measure the concentrations of interested 36 elements simultaneously for environmental samples, including (1) Lithium (Li), Beryllium (Be) and Boron (B) using standard no gas mode, (2) Sodium (Na), Magnesium (Mg), Aluminium (Al) Phosphorus (P), Potassium (K), Chromium (Cr), Manganese (Mn), Iron (Fe), Cobalt (Co), Nickel (Ni), Copper (Cu), Zinc (Zn), Germanium (Ge), Arsenic (As), Rubidium (Rb), Strontium (Sr), Zirconium (Zr), Molybdenum (Mo), Silver (Ag), Cadmium (Cd), Tin (Sn), Antimony (Sb), Cesium (Cs), Barium (Ba), Europium (Eu), Lead (Pb), Thorium (Th) and Uranium (U) using standard helium (He) collision mode, (3) Titanium (Ti) and Vanadium (V) using high Energy (HEHe) helium (He) collision mode, and (4) Silicon (Si), Calcium (Ca) and Selenium (Se) using standard H2 reaction mode. All samples were prepared/diluted with 2% (v/v) ultrapure nitric acid in Milli-Q water (18.2 mega ohm-cm), and analyzed under a rigorous quality assurance and quality control (QA/QC) process. This data package contains (1) a zip file (cation_data_2014_2025.zip) containing a total of 5,849 files: 5.848 data files of cation data from across the Lawrence Berkeley National Laboratory (LBNL) Watershed Function Scientific Focus Area (SFA) which is reported in .csv files per location and a locations.csv (1 file) with latitude and longitude for each location; (2) a file-level metadata (v6_20260901_flmd.csv) file that lists each file contained in the dataset with associated metadata; (3) a data dictionary (v6_20260901_dd.csv) file that contains terms/column_headers used throughout the files along with a definition, units, and data type; (4) PDF and docx files for the detemination of Method Detection Limits (MDLs) for ICP-MS PerkinElmer DRC II instrumentation (Detemination_of_Method_Detection_Limits__MDLs__for_ICP_MS__PerkinElmer_Elan_DRC_II__LBL_Bldg74_Lab214D) for samples before November 2021; (5) PDF and docx files for the determination of MDLs for ICP-MS Agilent 8900 QQQ instrumentation (ICP_MS_Analysis_detection_limits_and_QA_QC_WenmingDong_updated_2026-08-06) for samples November 2021 and onward. Missing values within the anion data files are noted as either "-9999" or "0.0" for not detectable (N.D.) data. There are a total of 113 locations containing cation data. Update on 2021-04-11: Added Detemination of Method Detection Limits (MDLs) for ICP-MS document, which can be accessed as a PDF or with Microsoft Word. Update on 2022-06-10: versioned updates to this dataset was made along with these changes: (1) updated cation data for all locations up to 2021-12-31, (2) removal of units from column headers in datafiles, (3) added row underneath headers to contain units of variables, (4) removed suffix and prefix on two variables (“aqberylliumion_asberyllium” and “aqlithiumion_aslithium”), (5) added -9999 for empty numerical cells, and (6) the addition of the file-level metadata (flmd.csv) and data dictionary (dd.csv) were added to comply with the File-Level Metadata Reporting Format. Update on 2022-09-09: Updates were made to reporting format specific files (file-level metadata and data dictionary) to correct swapped file names, add additional details on metadata descriptions on both files, add a header_row column to enable parsing, and add version number and date to file names (v2_20220909_flmd.csv and v2_20220909_dd.csv). Update on 2023-08-08: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-01-05. The file level metadata and data dictionary files were updated to reflect the additional data added. Update on 2024-03-11: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-10-16. Further, revisions to the data files were made to remove incorrect data points (from 1970 and 2001). The reporting format specific files were updated to reflect the additional data added. Updated versions of the PDF and docx files for determination of MDLs for ICP-MS data were added to this dataset for samples starting in November 2021. Update on 2025-05-15: Updates were made to both the data files and reporting format specific files. New available cation data was added, up until the end of WY2024 (September 30, 2024). International Generic Sample Numbers (IGSNs), when registered, were added to the data files. The reporting format specific files were updated to reflect the additional data added. Update on 2026-09-01: Updates were made to both the data files and reporting format specific files. New available cation data was added, up until the end of WY2025 (September 30, 2025). Updated versions, as of 2026-08-06, of the PDF and docx files for determination of MDLs for ICP-MS data were added to this dataset for samples starting in November 2021.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Molten flux growth of single crystals of quasi-1D hexagonal chalcogenide BaTiS3

Abstract BaTiS 3 , a quasi-1D complex chalcogenide, has gathered considerable scientific and technological interest due to its giant optical anisotropy and electronic phase transitions. However, the synthesis of high-quality BaTiS 3 crystals, particularly those featuring crystal sizes of millimeters or larger, remains a challenge. Here, we investigate the growth of BaTiS 3 crystals utilizing a molten salt flux of either potassium iodide, or a mixture of barium chloride and barium iodide. The crystals obtained through this method exhibit a substantial increase in volume compared to those synthesized via the chemical vapor transport method, while preserving their intrinsic optical and electronic properties. Our flux growth method provides a promising route toward the production of high-quality, large-scale single crystals of BaTiS 3 , which will greatly facilitate advanced characterizations of BaTiS 3 and its practical applications that require large crystal dimensions. Additionally, our approach offers an alternative synthetic route for other emerging complex chalcogenides. Graphical Abstract

Materials Science↗
DOE OSTI2023

Proton-Conducting Solid Oxide Electrolysis Cells for Large-scale Hydrogen Production at Intermediate Temperatures

Proton-conducting electrolyte based SOECs offer potential for operation at low to intermediate temperatures. Although yttrium-doped barium zirconate (BZY) and ceria-doped barium zirconate (BCY) have conductivity of 0.01 and 0.017 S.cm -1 respectively at 650C in comparison to the conductivity of 0.015 S.cm -1 for 8-YSZ at 850°C, there remains technology gaps and research needs related to understanding of chemical and structural stability in oxidizing and/or reducing atmospheres at intermediate temperatures, material processing and densification techniques, high polarization losses, and electrode poisoning due to intrinsic and extrinsic gas phase contaminants. Synthesis methods have produced proton-conducting materials and cells that met degradation rate targets, showcasing stable hydrogen production. Improved performance was evident in the HSOEC cell, achieving higher hydrogen production at a lower operating temperature compared to standard cells. Collaborations with multiple research facilities ensured scaling up of synthesis processes and milestone achievements for large-scale manufacturing. Assessment of contaminants revealed their adverse effects on electrode performance and structural stability. Contaminants like Cr and Si compounds, in high humidity, degraded electrodes by forming stable silicate and chromates, inhibiting active surface reactions. Getter materials showed promise in capturing contaminants, suggesting potential for mitigation.

08 HYDROGEN↗
DOE OSTI2024

Promoted Ru/PrOx Catalysts for Mild Ammonia Synthesis

Ammonia synthesis is one of the most important chemical reactions. Due to thermodynamic restrictions and the reaction requirements of the current commercial iron catalysts, it is also one of the worst reactions for carbon dioxide emissions and energy usage. Ruthenium-based catalysts can substantially improve the environmental impact as they operate at lower pressures and temperatures. In this work, we provide a screening of more than 40 metals as possible promoter options based on a Ru/Pr2O3 catalyst. Cesium was the best alkali promoter and was held constant for the series of double-promoted catalysts. Ten formulations outperformed the Ru-Cs/PrOx benchmark, with barium being the best second promoter studied and the most cost-effective option. Designs of experiments were utilized to optimize both the pretreatment conditions and the promoter weight loadings of the doubly promoted catalyst. As a result, optimization led to a more than five-fold increase in activity compared to the unpromoted catalyst, therefore creating the possibility for low-ruthenium ammonia synthesis catalysts to be used at scale. Further, we have explored the roles of promoters using kinetic analysis, X-ray Photoelectron Spectroscopy (XPS), and in situ infrared spectroscopy. Here, we have shown that the role of barium is to act as a hydrogen scavenger and donor, which may permit new active sites for the catalyst, and have demonstrated that the associative reaction mechanism is likely used for the unpromoted Ru/PrOx catalyst with hydrogenation of the triple bond of the dinitrogen occurring before any dinitrogen bond breakage.

Chemistry↗
NASA NTRS1972

Two successful geomagnetic-field-line tracing experiments.

Two field-line tracing experiments were conducted on an L = 1.26 magnetic flux tube over Kauai, Hawaii. Barium vapor was created by the detonation of a highly explosive shaped charge aligned with the geomagnetic field at a 467-km altitude. Barium ions traveled along the field line to the conjugate ionosphere in a tube 3 to 5 km in diameter, producing a visible streak along the entire 6900-km path length. Electric fields perpendicular to the magnetic field caused the ions to drift away from the true conjugate during transit, but extrapolation from subsequent ion drift rates allowed the conjugate to be identified and compared with several field models. Differing ion drift rates and directions at the conjugate points indicated that the electric field is not transferred unattenuated along field lines.

Wescott, E. M.↗
NASA NTRS1972

Electric fields in the ionosphere and magnetosphere.

Review of current techniques for measuring ionospheric and magnetospheric electric fields and existing measurements. Considerable progress in understanding electric fields has been made in the auroral regions where fields originating basically from convection patterns in the magnetosphere and modified by ionospheric interaction have been detected by both the barium ion cloud and double floating probe techniques and have been compared against predictions. The anticorrelation of electric fields and auroral arcs, the establishment of the auroral electrojet currents as Hall currents, the irregular nature of the electric fields, and the reversal of the electric fields between the eastward and westward electrojet regions have been some of the important observations. Recent barium ion cloud observations in the polar cap have indicated that the long assumed electrojet return current across the polar cap does not exist.

Maynard, N. C.↗
NASA NTRS1973

Integrating-sphere coating

Sodium chloride, used with proper solvent-dispersant combination, forms very durable reflective coatings. Several other inorganic salts, such as barium sulfate, barium carbonate, sodium fluoride, potassium chloride, sodium hexafluorosilicate, and aluminum oxide, are also suitable. Sodium chloride may also be used with other formulations to produce same type of coating.

Stuart, J. W.↗
NASA NTRS1974

Ultraviolet reflective coating

Composition consists of dispersion of barium sulphate in aqueous solution of water-soluble inorganic binder. Binder is selected from group consisting of alkali metal sulphates. Coating exhibits high reflectance of ultraviolet light to wavelengths of approximately 200.0 nm, which compares favorably with high reflectance of virgin barium sulphate power.

Schutt, J. B.↗
NASA NTRS1973

Observations of chemical releases from high flying aircraft

Barium and lithium vapors were released from sounding rockets in the thermosphere and observed from aboard the NASA Convair 990 at an altitude of 40,000 ft. The purpose of the releases was to (1) check out observational and operational procedures associated with the large high altitude barium release from a Scout rocket (BIC); (2) develop an all-weather technique for observing chemical releases; (3) evaluate methods of observing daytime releases, and (4) investigate the possibilities of observations from a manned satellite. The initial analysis indicates that the previous limitations on the usage of the vapor release method have been removed by the use of the aircraft and innovative photographic techniques. Methods of analysis and applications to the investigation of the thermosphere are discussed.

Bedinger, J. F.↗
NASA NTRS1974

Estimate of contribution of jet aircraft operations to trace element concentration at or near airports

Samples of ASTM type A jet fuel were analyzed for trace-element content by instrumental neutron activation techniques. Forty-nine elements were sought. Only ten, aluminum, gold, indium, lanthanum, titanium, vandium, barium, dysprosium, tellurium, and uranium, were observed at levels above the detection limits encountered; of these only aluminum, titanium, and barium were present at concentrations greater than 0.1 ppm. Estimates of exhaust gas concentrations are made, and the ambient contribution at or near airports is calculated by using the Los Angeles International Airport dispersion model. It is shown that the ambient contribution is about an order of magnitude below typical urban levels for virtually all elements sought.

Fordyce, J. S.↗
NASA NTRS1973

Mercury vapor hollow cathode component studies

An experimental study of starting and operating characteristics of conventional hollow cathodes and of hollow cathodes without alkaline earth emissive materials demonstrated that the emissive mix is essential to obtain the desired cathode operation. Loss of the emissive mix by evaporation and chemical reaction was measured. New insert designs consisting of emissive mix supported on nickel and of barium impregnated porous tungsten were studied. Cathodes with a modified orifice geometry operated in a low voltage, 'spot' mode over a broad range of discharge current. Thermal degradation tests on cathode heaters showed the flame sprayed SERT II type to be the most durable at high temperatures. Thermal shock was observed to be a significant factor in limiting cathode heater life. A cathode having a barium impregnated porous tungsten tip and a heater which is potted in sintered alumina was found to have favorable operating characteristics.

Zuccaro, D. E.↗
NASA NTRS1975

Estimate of contribution of jet aircraft operations to trace element concentration at or near airports

Samples of ASTM type A jet fuel were analyzed for trace element content by instrumental neutron activation techniques. Forty-nine elements were sought. Only ten, aluminum, gold, indium, lanthanum, titanium, vanadium, barium, dysprosium, tellurium, and uranium, were observed at levels above the detection limits encountered; of these only aluminum, titanium, and barium were present at concentrations greater than 0.1 ppm. Estimates of exhaust gas concentrations are made, and the ambient contribution at or near airports is calculated by using the Los Angeles International Airport dispersion model. It is shown that the ambient contribution is about an order of magnitude below typical urban levels for virtually all elements sought.

Fordyce, J. S.↗
NASA NTRS1976

Ionospheric plasma cloud dynamics

Measurements of the thermospheric neutral wind and ionospheric drift made at Eglin AFB, Florida and Kwajalein Atoll are discussed. The neutral wind measurements at Eglin had little variation over a period of four years for moderate magnetic activity (Kp 4); the ionospheric drifts are small. Evidence is presented that indicates that increased magnetic activity has a significant effect on the neutral wind magnitude and direction at this midlatitude station. The neutral wind at dusk near the equator is generally small although in one case out of seven it was significantly larger. It is described how observations of large barium releases can be used to infer the degree of electrodynamic coupling of ion clouds to the background ionosphere. Evidence is presented that indicates that large barium releases are coupled to the conjugate ionosphere at midlatitudes.

Source record↗
NASA NTRS1976

An equipotential model for auroral arcs

Shaped charge barium release data and high-speed auroral image data show the likely existence of anomalously large (about 1 V/m referred to the 100-km level) electric fields at distances the order of one earth radius above the earth. A model of the electrostatic field above an auroral arc is proposed in which the magnetic field lines are not all equipotentials. Use is made of recent theoretical work on oblique current-driven electrostatic shocks to demonstrate the plausibility of nonequipotential field lines. The model is addressed to the structure of inverted-V electron spectra, current continuity between magnetosphere and ionosphere, and the results of recent shaped charge barium experiments. The model is used to identify specific gaps in our understanding of auroral phenomena.

Swift, D. W.↗
NASA NTRS1977

Thermionic converter performance with oxide collectors

Thermionic converters using a variety of metal oxide collector surfaces have been fabricated and tested. Both work function and power output data are presented and evaluated. Oxides of barium, strontium, zinc, tungsten and titanium have been incorporated into a variable spacing converter. Tungsten oxide was found to give the highest converter performance and to furnish oxygen for the emitter at the same time. Oxygenated emitters operate at reduced cesium pressure with an increase in electrode spacing. Electron spectroscopy for chemical analysis (ESCA) performed on several tungsten oxide collectors showed cesium penetration of the oxide layer, possibly forming a cesium tungstate bronze. Titanium oxide showed high performance but did not furnish oxygen for the emitter; strontium oxide, in the form of a sprayed layer, appeared to dissociate in the presence of cesium. Sprayed coatings of barium and zinc oxides produced collector work functions of about 1.3 eV, but had excessive series resistance. Lanthanum hexaboride, in combination with oxygen introduced through a silver tube, and cesium produced a low work function collector and better than average performance.

Lieb, D.↗