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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Novel inverse oxide/metal catalysts for methanol synthesis: impact of oxide–metal interactions and reversible morphological changes

Inverse oxide/metal catalysts have proved to be excellent systems for the generation of methanol by CO 2 hydrogenation or the partial oxidation of methane. These systems can exhibit unique structural and chemical properties due to the nano size of the oxide component and strong oxide–metal interactions. Recent studies for ZnO/Cu, CeO 2 /Cu, TiO 2/ Cu, MgO/Cu, In 2 O 3 /Cu, and In 2 O 3 /Au catalysts have shown large variations in the composition and morphology of the oxide overlayer as a function of temperature and chemical environment. These oxide–metal interfaces are able to react with CO 2 and CH 4 at room temperature, and both reactants have a strong influence on the physical and chemical properties of the catalysts. Under reaction conditions, switches between oxide–metal and metal–metal interfaces can take in the catalyst surface. A dynamic behavior that can be linked to a high selectivity for methanol production over systems such as ZnO/Cu, CeO 2 /Cu and In 2 O 3 /Au. Finally, this type of correlation deserves additional systematic studies since it could be a powerful tool for designing highly efficient catalysts for methanol synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Assessment of exchange-correlation functionals on oxygen vacancy formation energies of metal oxides

Oxygen vacancies are a common defect in oxides and play vital roles in many technological applications such as oxygen separation, catalytic reactors, solid oxide fuel cells, and solar thermochemical water splitting. The oxygen vacancy formation energy is directly related to the oxide reduction enthalpy and the vacancy concentration and, therefore, is a key quantity underlying these applications. The complexity of measuring oxygen vacancy formation energies experimentally suggests the utility of calculations based on density functional theory (DFT). However, the calculated results are strongly dependent on the exchange-correlation functionals and other parameters such as the Hubbard U . In this work, we compare the performance of the meta-GGA strongly constrained and appropriately normed (SCAN) functional and the commonly used semilocal generalized gradient approximation (GGA) functionals with experimental values of structural parameters, band gaps, magnetic structures, and oxygen vacancy formation energies for six representative oxides, i.e., CaMnO 3 , SrMnO 3 , LaMnO 3 , YMnO 3 , LaFeO 3 , and CeO 2 . Further, our results show that SCAN usually has better agreement with the experimental lattice constants and band gaps and larger magnetic moments than the commonly used GGA functionals. Although SCAN overestimates the oxygen vacancy formation energies of transition metal oxides and therefore requires unusually large Hubbard U values to reproduce the experimental reduction enthalpies, it does predict the correct oxygen vacancy formation energy of CeO 2 , which challenges the commonly used GGA and hybrid functionals. Our results underscore the challenges that exist in describing these complex oxides by DFT and may shed light on developing more accurate exchange-correlation functionals for oxygen vacancy formation energy calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Comparison of the high-pressure behavior of the cerium oxides C e 2 O 3 and Ce O 2

We studied the high-pressure behavior of Ce 2 O 3 using angle-dispersive x-ray diffraction to 70 GPa and compared with that of CeO 2 . Up to the highest pressure Ce 2 O 3 remains in the hexagonal phase (space group 164, P ¯32/m1) typical for the lanthanide sesquioxides. We did not observe a theoretically predicted phase instability for 30 GPa. The isothermal bulk modulus and its pressure derivative for the quasihydrostatic case are B 0 = 111 ± 2 GPa, B' 0 = 4.7 ± 0.3, and for the case without pressure-transmitting medium B 0 = 104 ±4 GPa, B' 0 = 6.5 ± 0.4. Starting from ambient-pressure magnetic susceptibility measurements for both oxides in highly purified form,we find that the Ce atom in Ce 2 O 3 behaves like a trivalent Ce 3+ ion (2.57μB per Ce atom) in contrast to previously published data. Since x-ray emission spectroscopy of the Lγ (4d 3/2 → 2p 1/2 ) transition is sensitive to the 4f -electron occupancy, we also followed the high-pressure dependence of this line for both oxides up to 50 GPa. We observed no change of the respective line shape, indicating that the 4f -electron configuration is stable for both materials. We posit from this data that the 4f electrons do not drive the volume collapse of CeO 2 from the high-symmetry, low-pressure fluorite structure to the lower-symmetry orthorhombic phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Surface structure of coherently strained ceria ultrathin films

Cerium oxide, or ceria, is an important material for solid oxide fuel cells and water splitting devices. Although the ceria surface is active in catalytic and electrochemical reactions, how its catalytic properties are affected by the surface structure under operating conditions is far from understood. We investigate the structure of the coherently strained CeO 2 ultrathin films on yttria-stabilized zirconia (001) single crystals by specular synchrotron x-ray diffraction (XRD) under oxidizing conditions as a first step to study the surface structure in situ . An excellent agreement between the experiment data and the model is achieved by using a “stacks and islands” model that has a two-component roughness. One component is due to the tiny clusters of nanometer scale in lateral dimensions on each terrace, while the other component is due to slightly different CeO 2 thickness that span over hundreds of nanometers on neighboring terraces. We attribute the nonuniform thickness to step depairing during the thin film deposition that is supported by the surface morphology results on the microscopic level. Importantly, our model also shows that the polarity of the ceria surface is removed by a half monolayer surface coverage of oxygen. In conclusion, the successful resolution of the ceria surface structure using in situ specular synchrotron XRD paves the way to study the structural evolution of ceria as a fuel cell electrode under catalytically relevant temperatures and gas pressures.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Covalent versus localized nature of 4 f electrons in ceria: Resonant angle-resolved photoemission spectroscopy and density functional theory

We have conducted resonant angle-resolved photoemission spectroscopy of well-defined CeO 2 (111) and c-Ce 2 O 3 (111) model surfaces, revealing distinct f contributions in the valence band of the two compounds. In conjunction with density functional theory calculations, we show that the f contribution in CeO 2 is of a covalent nature, arising from hybridization with the O2p bands. In contrast, c-Ce 2 O 3 exhibits an almost nondispersive f state at 1.3 eV, which is indicative of almost negligible c-f hybridization.

Duchoň, Tomáš↗
DOE OSTI2022

A molecular dynamics survey of grain boundary energy in uranium dioxide and cerium dioxide

Uranium dioxide (UO 2 ) is the primary fuel material that is used in current nuclear reactors. As one of the most fundamental material parameters, grain boundary (GB) energy strongly influences many fuel properties, and the influences depend on the characters and properties of individual GBs. Using molecular dynamics simulations, a high throughput survey of GB energy in UO 2 was carried out for the purpose of elucidating the roles of GB geometry such as misorientation and inclination, as well as the bonding nature of UO 2 , in affecting GB energy. GB energies in CeO 2 were calculated as well for comparison with UO2toinvestigate the generality of GB energy anisotropy in fluorite phase oxides. The results show significant GB energy anisotropy in both UO 2 and CeO 2 that is associated with the cubic symmetry of the fluorite structure. More interestingly, the GB anisotropy is found to be dependent not only on the crystal structure but also the ionic bonding. As such, the GB energy anisotropy in fluorite oxides has significant differences compared with that in fcc metals. We report that the data obtained and the increased knowledge on GB anisotropy will facilitate GB engineering for nuclear fuels with improved properties

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Activation of surface lattice oxygen in single-atom Pt/CeO 2 for low-temperature CO oxidation

To improve fuel efficiency, advanced combustion engines are being designed to minimize the amount of heat wasted in the exhaust. Hence, future generations of catalysts must perform at temperatures that are 100°C lower than current exhaust-treatment catalysts. Achieving low-temperature activity, while surviving the harsh conditions encountered at high engine loads, remains a formidable challenge. In this study, we demonstrate how atomically dispersed ionic platinum (Pt 2+ ) on ceria (CeO 2 ), which is already thermally stable, can be activated via steam treatment (at 750°C) to simultaneously achieve the goals of low-temperature carbon monoxide (CO) oxidation activity while providing outstanding hydrothermal stability. A new type of active site is created on CeO 2 in the vicinity of Pt 2+ , which provides the improved reactivity. These active sites are stable up to 800°C in oxidizing environments.

Nie, Lei (ORCID:0000000343593451)↗
DOE OSTI2015

Room-temperature ferromagnetism in cerium dioxide powders

Room-temperature ferromagnetism is detected in a CeO{sub 2} powder with a grain size of about 35 nm and a low (<0.1 at %) manganese and iron content. The ferromagnetism in a CeO{sub 2} sample with a submicron crystallite size and the same manganese and iron impurity content is lower than in the nanocrystalline sample by an order of magnitude. Apart from ferromagnetism, both samples exhibit EPR spectra of localized paramagnetic centers, the concentration of which is lower than 0.01 at %. A comparative analysis of these results shows that the F-center exchange (FCE) mechanism cannot cause ferromagnetism. This conclusion agrees with the charge-transfer ferromagnetism model proposed recently.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Investigating the Catalytic Requirements of Perovskite Fuel Electrodes Using Ultra-Low Metal Loadings

Solid Oxide Fuel Cells (SOFC) with La 0.3 Sr 0.7 TiO 3 (LST)–yttria-stabilized ZrO 2 (YSZ) anodes were prepared by impregnation of LST into porous YSZ scaffolds and then modified by Atomic Layer Deposition (ALD) of Ni, Pt, Pd, Fe, Co. and CeO 2 . Weight loadings as low as 0.01% of Pt, Ni, and Pd were sufficient to decrease anode impedances by orders of magnitude for operation in humidified H 2 at 973 K. The effects of CeO 2 , Co, and Fe were less but still significant. Sintering at higher temperatures was important. Furthermore, possible ways of stabilizing the metal particles and implications for developing ceramic anodes are discussed.

25 ENERGY STORAGE↗
DOE OSTI2025

Implementation of stacked ensemble machine learning for the detection of surrogate plutonium contamination in soil via LIBS

Supervised machine learning methods have demonstrated increased utility for the quantification of lanthanide and actinide elements in atomic spectroscopy applications. This study implements laser-induced breakdown spectroscopy (LIBS) for the identification of plutonium surrogate material (CeO 2 ) in soil matrices by training supervised machine learning methods on the recorded spectral data. A bagged ensemble using Random Forest yields the highest sensitivity predictions with a detection limit of 0.015 wt.% CeO 2 . However, high precision in Ce content prediction required the use of a stacked ensemble regression, which provided the superlative Ce quantification model with an error of 0.107% and a detection limit of 0.022 wt.%. Furthermore, the high performance of the stacked ensemble demonstrates its potential to enhance the accuracy and sensitivity of nuclear contaminant detection using field-deployable spectroscopic analyzers in real-world scenarios.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Final Performance Progress Report

The Accelerator has given the DVIRC an opportunity to get involved in areas of a small and medium-sized manufacturing business that MEP centers typically do not get involved in—the areas of technology development and technical issues. Over the course of the project we’ve come to gain some valuable insights into the market challenges of SMEs, and the market challenges an MEP (such as DVIRC) faces as it seeks to work more deeply and at faster pace on the technology-related aspects of a manufacturing business. For example, while most companies can quantitatively justify investing in an ERP system or a new piece of production equipment, SMEs often struggle with formulating a return-on-investment for advanced technologies. As another example, bringing advanced technology to a company through the individuals interested in the technology (such as engineers or technicians) is not the way to go; as with many MEP services, we need to get to the CEO. And even then, there is a strong reluctance to let outsiders in to these often proprietary areas of the business. As a result of our work in this area, we are now looking more closely at how CEOs that DO invest in advanced technologies justify the investment or make the investment decision. We’ve learned about some of the internal constraints in SMEs that need to be kept in mind as projects get defined and executed—where technical personnel often hinder conversations in this arena rather than contributing value to them. We’ve gained exposure to a new suite of public and private assets that can help us with this work, such as universities and agencies such as NASA. We have also developed relationships with design/engineering companies that can help us as we move more deeply into this area of a company,. Still, defining a technical project takes a huge amount of effort and resources and, once undertaken, has a much longer time trajectory than typical MEP projects. DVIRC field staff and content experts have learned more about assessing a company’s technical assets, broadening our view of the business to go beyond what they make or what NAICS code they have…to better understand their capacity, capability, and expertise, and to learn more about THEIR customers. Knowing more about the markets they serve can often provide insight into their level of technical knowledge and sophistication. Finally, in the spirit of realizing the intent of the Accelerator we strove to align and integrate the work and activities supported by the five funding agencies to leverage each effort. To that end, we include in the Integrated Work Plan a graphic that illustrates that integration. What follows is our summary report of the project, aggregated from prior reports.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2016

Milestone report: The simulation of radiation driven gas diffusion in UO 2 at low temperature

Below 1000 K it is thought that fission gas diffusion in nuclear fuel during irradiation occurs through atomic mixing due to radiation damage. This is an important process for nuclear reactor performance as it affects fission gas release, particularly from the periphery of the pellet where such temperatures are normal. Here we present a molecular dynamics study of Xe and Kr diffusion due to irradiation. Thermal spikes and cascades have been used to study the electronic stopping and ballistic phases of damage, respectively. Our results predict that O and Kr exhibit the greatest diffusivity and U the least, while Xe lies in between. It is concluded that the ballistic phase does not sufficiently account for the experimentally observed diffusion. Preliminary thermal spike calculations indicate that the electronic stopping phase generates greater fission gas displacement than the ballistic phase, although further calculation must be carried out to confirm this. A good description of the system by the empirical potentials is important over the very wide temperatures induced during thermal spike and damage cascade simulations. This has motivated the development of a parameter set for gas-actinide and gas-oxygen interactions that is complementary for use with a recent many-body potential set. A comprehensive set of density functional theory (DFT) calculations were used to study Xe and Kr incorporation at a number of sites in CeO 2 , ThO 2 , UO 2 and PuO 2 . These structures were used to fit a potential, which was used to generate molecular dynamics (MD) configurations incorporating Xe and Kr at 300 K, 1500 K, 3000 K and 5000 K. Subsequent matching to the forces predicted by DFT for these MD configurations was used to refine the potential set. This fitting approach ensured weighted fitting to configurations that are thermodynamically significant over a broad temperature range, while avoiding computationally expensive DFT-MD calculations. The resultant gas potentials were validated against DFT binding energies and are suitable for simulating combinations of Xe and Kr in solid solutions of CeO 2 , ThO 2 , UO 2 and PuO 2 , providing a powerful tool for the atomistic simulation of conventional nuclear reactor fuel UO 2 as well as advanced MOX fuels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

(U) Influence of Compaction Model Form on Planar and Cylindrical Compaction Geometries

The dynamic compaction response of CeO 2 is examined within the frameworks of the Ramp and P-a compaction models. Hydrocode calculations simulating the dynamic response of CeO 2 at several distinct pressures within the compaction region are investigated in both planar and cylindrically convergent geometries. Findings suggest additional validation of the compaction models is warranted under complex loading configurations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Electrolytic Oxide Reduction of Plutonium Oxide Surrogates

Our research team has investigated electrolytic oxide reduction (EOR) as an improved metal production process versus the currently employed multiple cycle direct oxide reduction (MCDOR) process for the conversion of plutonium oxide to plutonium metal. Inherent advantages in safety, waste generation, efficiency, and operational ease make EOR an attractive alternative to traditional metal production practices. Phase I of the project consisted of the construction of a prototype electrochemical cell, and proof of concept experiments towards the reduction of SnO 2 and CeO 2 compounds. Phase II of the project was focused on the optimization of the cerium system in preparation for future plutonium EOR experiments. We observed the electrolytic reduction of cerium oxide resulting in mixed degrees of success, and discovered this was a result of parasitic side reactions and partial reduction. We employed cyclic voltammetry (CV) to identify the products of these side reactions and characterize partially reduced species. We also observed that, when metal was successfully produced by EOR, a large amount of passed charge was required. We concluded that this observation was due to several inefficiencies of the process relating to the reduction mechanism (e.g. inefficient use of cathodically produced calcium). We used our CV results to guide our optimization of the EOR of CeO 2 by refining our electrochemical method, cell geometry, and materials of construction. Finally, we developed a next generation cell, worked to establish a new molten salt electrochemical capability in the Plutonium Facility, and completed a strategy for plutonium experiments. Our electrochemical method to produce plutonium metal clearly supports the core mission of the laboratory. Furthermore, this project has allowed for the development of capabilities that will provide valuable data to programs interested in characterization and detection, as well as science of signatures. Additionally, establishing this capability in the plutonium facility will facilitate future safeguard studies that can assist with safeguard development in molten salt reprocessing flowsheets, and molten salt reactor designs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Progress on Synthesis of Low Content Inert Matrix Fuel Pellets

Progress was made on optimizing hot-press parameters for preparing fuel for two different coating methods: chemical vapor deposition (CVD) and chemical vapor infiltration (CVI). Surrogate materials, CeO 2 and ZrO 2 , were used in place of UO 2 and PuO 2 for fuel development. Although the more porous CeO 2 pellets were not successfully made to the extent that CVI would work with them as intended, hot-press parameters were optimized such that the pellets could be coated using CVD. The ZrO 2 was denser and therefore could more successfully be pressed to CVI standards; however, further improvement is needed before the process is implemented. Future work will continue to explore the optimization of a porous structure for CVI.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Metal Oxide Nano-Array Catalysts for Low Temperature Diesel Oxidation. Final Report

In this project, a series of metal oxide nanostructure arrays (nano-arrays) with or without metal decoration, have been successful integrated onto monolithic honeycombs with well-defined size, shape, and chemical compositions, forming a new type of monolithic catalysts. These catalysts have displayed good durability and catalytic performance toward various gas phase catalytic reactions, while showing good potential of reducing the material usage. Specifically in situ grown onto monolithic honeycomb substrates, the metal oxide nanostructure arrays (nano-arrays) (e.g., CeO 2 , Co 3 O 4 , (Cu, Mn)O 2 , (La, Sr)MnO 3 , TiO 2 , etc.), with or without Pt-group metal (PGM) decoration, have displayed good durability and catalytic performance toward catalytic oxidation of hydrocarbons and CO, while showing good potential of reducing the material (noble metal and metal oxides) usage. As unique supports, the nano-array ‘forest-like’ structure configuration proves to improve the dispersion and immobilization of metal nanocatalysts under various aging and reactive conditions, besides the lower pressure drop and improved adherence to the monolith substrates over wash-coated catalysts. On the other hand, electronic interactions between metals and nano-array support are found to be adjustable toward favoring catalytic oxidation while improving the catalyst robustness. Furthermore, chemical leaching treatment in these metal oxide based catalysts could help tune their chemical and structural characteristics, boosting low temperature oxidation reactivity while maintaining robustness. Both CeO 2 and TiO 2 nano-array supported PGM catalysts have shown promising low temperature reactivity with 90% conversion at temperatures approaching 150oC toward CO, HC, and NO x oxidation under both probe and simulated exhaust conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Update on Nuclear Energy Projects and Plans in Ukraine (Meeting Report)

Following the 1986 disastrous accident at Chernobyl, gaining independence following the fall of the former Soviet Union, two revolutions, and on-going Russian intervention, Ukrainea is seeking to expand its use of commercial nuclear energy and to further reduce its dependence on Russia for energy. Nuclear energy in Ukraine has made a significant contribution toward achieving sustainable development and social goals. Ukraine is very vulnerable to the effects of climate change and nuclear is a cornerstone of the country’s effort to combat the effects. With broad support from the U.S. government, Ukraine is cooperating with the U.S. on fresh nuclear fuel supply, civilian nuclear security, outage optimization, spent fuel storage, and future nuclear technology. And is looking to tap U.S. expertise on plant management, and electric grid operations and expansion. NEIc hosted this virtual event to provide an update on nuclear energy projects and plans in Ukraine. Featured speakers included Yaroslav Demchenkov, Deputy Minister of Energy, Taras Kachka, Deputy Minister – Trade Representative, Petro Kotin, CEO, Energoatom,d and Ann K. Ganzer, Senior Bureau Official, Bureau of International Security and Nonproliferation, U.S. Dept. of State. Maria Korsnick, NEI CEO, moderated the discussion. About forty individuals attended representing the Ukraine and U.S. governments, and U.S. suppliers.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

The False Dilemma: Rethinking AF Science and Technology Officer Talent Management

In 2019, Secretary of the Air Force (SECAF) Heather Wilson launched the 2030 Science and Technology (S&T) Strategy by stating, “The advantage will go to those who create the best technologies and who integrate and field them in creative operational ways that provide military advantages.” In 2021, 15% of Air Force general officers responsible for creating and integrating this technological edge had a science, technology, engineering, and math (STEM) graduate degree, and less than 1% of generals had a STEM doctorate. As one point of comparison, at least 32% and 13% of founding CEOs of Fortune 500 technology companies had a master’s and doctoral STEM degree, respectively. The gulf is larger when you consider that these CEOs used their technical degrees throughout their careers whereas most general officers do not. In large organizations, if the leader does not possess technical knowledge, it is difficult to drive innovation systems and connect ideas to reality. The evidence for this disconnect is abundant in acquisition challenges for high-tech systems, significant pushback to the “revolution in military affairs”, and failure of the “Third Offset” to take hold and deliver capabilities to offset Chinese and Russian capabilities. Indeed, when the former Air Force and Space Force Chief Software Officer, Nicolas M. Chaillan, offered his resignation, one of the main reasons for leaving was “the failure of OSD and the Joint Staff to deliver on their own alleged top ‘priority’, JADC2 – they couldn’t ‘walk the walk.’” Senior leaders have recognized this disconnect, and several inquiries and studies regarding STEM competency have been conducted. Many have posed a false dilemma: a large, STEM-cognizant or small, STEM-expert force. However, current and future STEM human capital needs are managed at the unit and functional area level. This leads to “silos” and the tactical “needs of the present” dominating the strategic “needs of the future”, highlighted by only two functional areas systematically tracking future STEM needs. Therefore, the decision on force structure appears to have been historically made by default through these and other perceived structural realities, and a vast majority of recommendations have focused on the small STEM community – an exercise in diminishing returns. In essence, the solution often boils down to finding unicorns – officers that have chartered the unforgiving pathway through the traditional “gates” to general officer while obtaining sufficient STEM proficiency along the way. Fortunately for the Air Force, these officers exist, albeit at a rate below what the evidence would suggest is necessary. However, this approach fundamentally limits the ability to develop a deep pool of officers with the ability to create and integrate technologies and ensures the Dunning-Kruger effect is prevalent. The Dunning-Kruger effect is a cognitive bias where those with limited knowledge in an area lack the expertise necessary to recognize their lack of expertise and consequently are prone to overestimate their knowledge and performance. In short, we need less leaders overestimating their STEM knowledge and more with hard-earned STEM competency required to “walk the walk” to create and integrate technologies for military advantage. This will not be accomplished by restricting the emphasis to the traditional scientists and engineering (S&E) career fields – the pool, only 10% of line officers, and general officer progression is just too small. Fortunately, the recent SECAF’s Management Initiatives and Chief of Staff’s (CSAF) Action Orders, both containing emphasis on organic expertise to “accrue advantage in military-technological competition,” present an opportunity to truly develop a framework for the force of the future.

99 GENERAL AND MISCELLANEOUS↗