Search NASA⌕ Search

SEARCH · Search NASA

Results for “overlayer”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

Synthesizing 3D Surfaces from Parameterized Strip Charts

We believe 3D information visualization has the power to unlock new levels of productivity in the monitoring and control of complex processes. Our goal is to provide visual methods to allow for rapid human insight into systems consisting of thousands to millions of parameters. We explore this hypothesis in two complex domains: NASA program management and NASA International Space Station (ISS) spacecraft computer operations. We seek to extend a common form of visualization called the strip chart from 2D to 3D. A strip chart can display the time series progression of a parameter and allows for trends and events to be identified. Strip charts can be overlayed when multiple parameters need to visualized in order to correlate their events. When many parameters are involved, the direct overlaying of strip charts can become confusing and may not fully utilize the graphing area to convey the relationships between the parameters. We provide a solution to this problem by generating 3D surfaces from parameterized strip charts. The 3D surface utilizes significantly more screen area to illustrate the differences in the parameters and the overlayed strip charts, and it can rapidly be scanned by humans to gain insight. The selection of the third dimension must be a parallel or parameterized homogenous resource in the target domain, defined using a finite, ordered, enumerated type, and not a heterogeneous type. We demonstrate our concepts with examples from the NASA program management domain (assessing the state of many plans) and the computers of the ISS (assessing the state of many computers). We identify 2D strip charts in each domain and show how to construct the corresponding 3D surfaces. The user can navigate the surface, zooming in on regions of interest, setting a mark and drilling down to source documents from which the data points have been derived. We close by discussing design issues, related work, and implementation challenges.

Robinson, Peter I.↗
NASA NTRS2002

NASA Glenn/AADC Collaboration Optimized Erosion Coatings for Inlet Guide Vanes

There is a need for lightweight, durable materials and structures to reduce the weight of propulsion systems. Polymer matrix composites (PMC's) are promising materials for aerospace applications because of their high strength-to-weight ratio relative to metals. Unfortunately, they are limited to applications where they are not exposed to hightemperature oxidizing atmospheres and/or particulates from ingested air. This is because oxidation and erosion occur on the surface, leading to weight loss, nodulation, and/or cracking on the surface, and a consequent decline of mechanical properties over time. Although prior research has shown that oxidation can be slowed when metallic or ceramic coatings are applied onto PMC's, there remains a need for erosion-resistant coatings that protect PMC's from high-velocity particulates in the engine flow path. These erosionresistant coatings could extend the life of polymer composites. Polymer composites are heavily damaged without an erosion-resistant coating because they are not as hard as metallic engine structures. The effectiveness and life of the coatings depends on their inherent properties as well as on the interaction between the coating and the PMC. Since polymers, in general, have high thermal expansion coefficients in comparison to metals and ceramics, failure of the coatings often occurs at this interface. The objective of this research is to develop strategies to improve this interface and tailor overlays for erosion resistance. The bondcoat, which was developed at the NASA Glenn Research Center, is composed of zinc blended with polyimides to improve the compatibility between the PMC and the overlay material. Initial coating trials at AADC produced vanes that had poor bonding between the overlay and bondcoats. Subsequently, Glenn successfully demonstrated that high-quality plasma-sprayed erosion coating systems could be applied to these guide vanes. Inlet guide vanes from AE 3007 engines fiber composites were coated using a coating system composed of a bondcoat and a hard topcoat. Optimization of the plasma spray process has led to plans for future erosion testing in gas turbine engine environments.

Sutter, James K.↗
NASA NTRS2007

Anvil Tool in the Advanced Weather Interactive Processing System

Meteorologists from the 45th Weather Squadron (45 WS) and Spaceflight Meteorology Group (SMG) have identified anvil forecasting as one of their most challenging tasks when predicting the probability of violations of the lightning Launch Commit Criteria and Space Shuttle Flight Rules. As a result, the Applied Meteorology Unit (AMU) created a graphical overlay tool for the Meteorological Interactive Data Display Systems (MIDDS) to indicate the threat of thunderstorm anvil clouds, using either observed or model forecast winds as input. In order for the Anvil Tool to remain available to the meteorologists, the AMU was tasked to transition the tool to the Advanced Weather interactive Processing System (AWIPS). This report describes the work done by the AMU to develop the Anvil Tool for AWIPS to create a graphical overlay depicting the threat from thunderstorm anvil clouds. The AWIPS Anvil Tool is based on the previously deployed AMU MIDDS Anvil Tool. SMG and 45 WS forecasters have used the MIDDS Anvil Tool during launch and landing operations. SMG's primary weather analysis and display system is now AWIPS and the 45 WS has plans to replace MIDDS with AWIPS. The Anvil Tool creates a graphic that users can overlay on satellite or radar imagery to depict the potential location of thunderstorm anvils one, two, and three hours into the future. The locations are based on an average of the upper-level observed or forecasted winds. The graphic includes 10 and 20 nm standoff circles centered at the location of interest, in addition to one-, two-, and three-hour arcs in the upwind direction. The arcs extend outward across a 30 degree sector width based on a previous AMU study which determined thunderstorm anvils move in a direction plus or minus 15 degrees of the upper-level (300- to 150-mb) wind direction. This report briefly describes the history of the MIDDS Anvil Tool and then explains how the initial development of the AWIPS Anvil Tool was carried out. After testing was performed by SMG, 45 WS, and AMU, a number of needed improvements were identified. A bug report document was created that showed the status of each bug and desired improvement. This report lists the improvements that were made to increase the accuracy and user-friendliness of the tool. Final testing was carried out and documented and then the final version of the software and Users Guide was provided to SMG and the 45 WS. Several possible future improvements to the tool are identified that would increase the flexibility of the tool. This report contains a brief history of the development of the Anvil Tool in MIDDS, and then describes the transition and development of software to AWIPS.

Barrett, Joe, III↗
NASA NTRS1991

Multiplying video mixer system

A multiplying video mixer system including a digital signal generator for generating at least one overlay signal and an attribute control bit corresponding to each of a plurality of pixels. A background signal generator generates input background signals to which the attribute control bits are applied to effect the input background signals with a desired opaque/transparent attribute. At least one video multiplier multiplies the overlay attribute signals and background signals to produce an output video signal having an amplitude equal to the product of the amplitudes of the overlay and background signals.

Heckt, Neil W.↗
NASA NTRS2008

Quench Crucibles Reinforced with Metal

Improved crucibles consisting mainly of metal-reinforced ceramic ampules have been developed for use in experiments in which material specimens are heated in the crucibles to various high temperatures, then quenched by, for example, plunging the crucibles into water at room temperature. In a traditional quench crucible, the gap between the ampule and the metal cartridge impedes the transfer of heat to such a degree that the quench rate (the rate of cooling of the specimen) can be too low to produce the desired effect in the specimen. One can increase the quench rate by eliminating the metal cartridge to enable direct quenching of the ampule, but then the thermal shock of direct quenching causes cracking of the ampule. In a quench crucible of the present improved type, there is no gap and no metal cartridge in the traditional sense. Instead, there is an overlay of metal in direct contact with the ampule, as shown on the right side of the figure. Because there is no gap between the metal overlay and the ampule, the heat-transfer rate can be much greater than it is in a traditional quench crucible. The metal overlay also reinforces the ampule against cracking.

Holmes, Richard R.↗
NASA NTRS2009

Estimate of the Impact of Absorbing Aerosol Over Cloud on the MODIS Retrievals of Cloud Optical Thickness and Effective Radius Using Two Independent Retrievals of Liquid Water Path

Two independent satellite retrievals of cloud liquid water path (LWP) from the NASA Aqua satellite are used to diagnose the impact of absorbing biomass burning aerosol overlaying boundary-layer marine water clouds on the Moderate Resolution Imaging Spectrometer (MODIS) retrievals of cloud optical thickness (tau) and cloud droplet effective radius (r(sub e)). In the MODIS retrieval over oceans, cloud reflectance in the 0.86-micrometer and 2.13-micrometer bands is used to simultaneously retrieve tau and r(sub e). A low bias in the MODIS tau retrieval may result from reductions in the 0.86-micrometer reflectance, which is only very weakly absorbed by clouds, owing to absorption by aerosols in cases where biomass burning aerosols occur above water clouds. MODIS LWP, derived from the product of the retrieved tau and r(sub e), is compared with LWP ocean retrievals from the Advanced Microwave Scanning Radiometer-EOS (AMSR-E), determined from cloud microwave emission that is transparent to aerosols. For the coastal Atlantic southern African region investigated in this study, a systematic difference between AMSR-E and MODIS LWP retrievals is found for stratocumulus clouds over three biomass burning months in 2005 and 2006 that is consistent with above-cloud absorbing aerosols. Biomass burning aerosol is detected using the ultraviolet aerosol index from the Ozone Monitoring Instrument (OMI) on the Aura satellite. The LWP difference (AMSR-E minus MODIS) increases both with increasing tau and increasing OMI aerosol index. During the biomass burning season the mean LWP difference is 14 g per square meters, which is within the 15-20 g per square meter range of estimated uncertainties in instantaneous LWP retrievals. For samples with only low amounts of overlaying smoke (OMI AI less than or equal to 1) the difference is 9.4, suggesting that the impact of smoke aerosols on the mean MODIS LWP is 5.6 g per square meter. Only for scenes with OMI aerosol index greater than 2 does the average LWP difference and the estimated bias in MODIS cloud optical thickness attributable to the impact of overlaying biomass burning aerosol exceed the instantaneous uncertainty in the retrievals.

Wilcox, Eric M.↗
NASA NTRS2013

Integrating Wind Profiling Radars and Radiosonde Observations with Model Point Data to Develop a Decision Support Tool to Assess Upper-Level Winds for Space Launch

On the day-of-launch, the 45th Weather Squadron (45 WS) Launch Weather Officers (LWOs) monitor the upper-level winds for their launch customers to include NASA's Launch Services Program and NASA's Ground Systems Development and Operations Program. They currently do not have the capability to display and overlay profiles of upper-level observations and numerical weather prediction model forecasts. The LWOs requested the Applied Meteorology Unit (AMU) develop a tool in the form of a graphical user interface (GUI) that will allow them to plot upper-level wind speed and direction observations from the Kennedy Space Center (KSC) 50 MHz tropospheric wind profiling radar, KSC Shuttle Landing Facility 915 MHz boundary layer wind profiling radar and Cape Canaveral Air Force Station (CCAFS) Automated Meteorological Processing System (AMPS) radiosondes, and then overlay forecast wind profiles from the model point data including the North American Mesoscale (NAM) model, Rapid Refresh (RAP) model and Global Forecast System (GFS) model to assess the performance of these models. The AMU developed an Excel-based tool that provides an objective method for the LWOs to compare the model-forecast upper-level winds to the KSC wind profiling radars and CCAFS AMPS observations to assess the model potential to accurately forecast changes in the upperlevel profile through the launch count. The AMU wrote Excel Visual Basic for Applications (VBA) scripts to automatically retrieve model point data for CCAFS (XMR) from the Iowa State University Archive Data Server (http://mtarchive.qeol.iastate.edu) and the 50 MHz, 915 MHz and AMPS observations from the NASA/KSC Spaceport Weather Data Archive web site (http://trmm.ksc.nasa.gov). The AMU then developed code in Excel VBA to automatically ingest and format the observations and model point data in Excel to ready the data for generating Excel charts for the LWO's. The resulting charts allow the LWOs to independently initialize the three models 0-hour forecasts against the observations to determine which is the best performing model and then overlay the model forecasts on time-matched observations during the launch countdown to further assess the model performance and forecasts. This paper will demonstrate integration of observed and predicted atmospheric conditions into a decision support tool and demonstrate how the GUI is implemented in operations.

Bauman, William H., III↗
NASA NTRS2013

Sally Ride EarthKAM - Automated Image Geo-Referencing Using Google Earth Web Plug-In

Sally Ride EarthKAM is an educational program funded by NASA that aims to provide the public the ability to picture Earth from the perspective of the International Space Station (ISS). A computer-controlled camera is mounted on the ISS in a nadir-pointing window; however, timing limitations in the system cause inaccurate positional metadata. Manually correcting images within an orbit allows the positional metadata to be improved using mathematical regressions. The manual correction process is time-consuming and thus, unfeasible for a large number of images. The standard Google Earth program allows for the importing of KML (keyhole markup language) files that previously were created. These KML file-based overlays could then be manually manipulated as image overlays, saved, and then uploaded to the project server where they are parsed and the metadata in the database is updated. The new interface eliminates the need to save, download, open, re-save, and upload the KML files. Everything is processed on the Web, and all manipulations go directly into the database. Administrators also have the control to discard any single correction that was made and validate a correction. This program streamlines a process that previously required several critical steps and was probably too complex for the average user to complete successfully. The new process is theoretically simple enough for members of the public to make use of and contribute to the success of the Sally Ride EarthKAM project. Using the Google Earth Web plug-in, EarthKAM images, and associated metadata, this software allows users to interactively manipulate an EarthKAM image overlay, and update and improve the associated metadata. The Web interface uses the Google Earth JavaScript API along with PHP-PostgreSQL to present the user the same interface capabilities without leaving the Web. The simpler graphical user interface will allow the public to participate directly and meaningfully with EarthKAM. The use of similar techniques is being investigated to place ground-based observations in a Google Mars environment, allowing the MSL (Mars Science Laboratory) Science Team a means to visualize the rover and its environment.

Andres, Paul M.↗
NASA NTRS2015

Human-Robot Interaction

Human-robot interaction (HRI) is a discipline investigating the factors affecting the interactions between humans and robots. It is important to evaluate how the design of interfaces affect the human's ability to perform tasks effectively and efficiently when working with a robot. By understanding the effects of interface design on human performance, workload, and situation awareness, interfaces can be developed to appropriately support the human in performing tasks with minimal errors and with appropriate interaction time and effort. Thus, the results of research on human-robot interfaces have direct implications for the design of robotic systems. For efficient and effective remote navigation of a rover, a human operator needs to be aware of the robot's environment. However, during teleoperation, operators may get information about the environment only through a robot's front-mounted camera causing a keyhole effect. The keyhole effect reduces situation awareness which may manifest in navigation issues such as higher number of collisions, missing critical aspects of the environment, or reduced speed. One way to compensate for the keyhole effect and the ambiguities operators experience when they teleoperate a robot is adding multiple cameras and including the robot chassis in the camera view. Augmented reality, such as overlays, can also enhance the way a person sees objects in the environment or in camera views by making them more visible. Scenes can be augmented with integrated telemetry, procedures, or map information. Furthermore, the addition of an exocentric (i.e., third-person) field of view from a camera placed in the robot's environment may provide operators with the additional information needed to gain spatial awareness of the robot. Two research studies investigated possible mitigation approaches to address the keyhole effect: 1) combining the inclusion of the robot chassis in the camera view with augmented reality overlays, and 2) modifying the camera frame of reference. The first study investigated the effects of inclusion and exclusion of the robot chassis along with superimposing a simple arrow overlay onto the video feed of operator task performance during teleoperation of a mobile robot in a driving task. In this study, the front half of the robot chassis was made visible through the use of three cameras, two side-facing and one forward-facing. The purpose of the second study was to compare operator performance when teleoperating a robot from an egocentric-only and combined (egocentric plus exocentric camera) view. Camera view parameters that are found to be beneficial in these laboratory experiments can be implemented on NASA rovers and tested in a real-world driving and navigation scenario on-site at the Johnson Space Center.

Sandor, Aniko↗
DOE OSTI2020

Deep Understanding of Strong Metal Interface Confinement: A Journey of Pd/FeO x Catalysts

Tuning the atomic interface configuration of noble metals (NMs) and transition-metal oxides is an effective straightforward yet challenging strategy to modulate the activity and stability of heterogeneous catalysts. Herein, Pd supported on mesoporous Fe 2 O 3 with a high specific surface area was rationally designed and chosen to construct the Pd/iron oxide interface. As a versatile model, the physicochemical environments of Pd nanoparticles (NPs) could be precisely controlled by taming the reduction temperature. The experimental and density functional theory calculation results unveiled that the catalyst in the support–metal interface confinement (SMIC) state showed significantly enhanced catalytic activity and sintering resistance for CO oxidation. The constructed Fe sites at the interfaces between FeO x overlayers and Pd NPs not only provided additional coordinative unsaturated ferrous sites for the adsorption and activation of O 2 , thereby facilitating the activation efficiency of O 2 , but also impressively changed the reaction pathway of CO oxidation. As a result, the catalyst followed the Pd/Fe dual-site mechanism instead of the classical Mars–van Krevelen mechanism. For the catalyst in the strong metal–support interaction (SMSI) state, its catalytic activity was seriously suppressed because of the excessive encapsulation of the active Pd sites by FeO x overlayers. Thus, the present study therefore provides detailed insights into the SMIC and SMSI in ferric oxide-supported Pd catalysts, which could guide the preparation of highly efficient supported catalysts for practical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Fermi Level Engineering of Passivation and Electron Transport Materials for p-Type CuBi 2 O 4 Employing a High-Throughput Methodology

Metal oxide semiconductors are promising for solar photochemistry if the issues of excessive charge carrier recombination and material degradation can be resolved, which are both influenced by surface quality and interface chemistry. Coating the semiconductor with an overlayer to passivate surface states is a common remedial strategy but is less desirable than application of a functional coating that can improve carrier extraction and reduce recombination while mitigating corrosion. Here, a data-driven materials science approach utilizing high-throughput methodologies, including inkjet printing and scanning droplet electrochemical cell measurements, is used to create and evaluate multi-element coating libraries to discover new classes of candidate passivation and electron-selective contact materials for p-type CuBi 2 O 4 . The optimized overlayer (Cu 1.5 TiO z ) improves the onset potential by 110 mV, the photocurrent by 2.8×, and the absorbed photon-to-current efficiency by 15.5% compared to non-coated photoelectrodes. It is shown that these enhancements are related to reduced surface recombination through passivation of surface defect states as well as improved carrier extraction efficiency through Fermi level engineering. This work presents a generalizable, high-throughput method to design and optimize passivation materials for a variety of semiconductors, providing a powerful platform for development of high-performance photoelectrodes for incorporation into solar-fuel generation systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Time-Dependent 600 °C Post-Weld Heat Treatment Response of Laser-Wire-Directed Energy Deposited Austenitic Stainless Steel Claddings on Carbon Steel

Austenitic stainless steel overlay claddings are often used to protect nuclear reactor pressure vessels from corrosion. Arc welding processes are traditionally employed, which require a high heat input to bond the dissimilar metals, creating a large heat-affected zone and high residual stress that demands a lengthy stress-relieving post-weld heat treatment, up to 48 hours. High energy beam (e.g., laser, electron beam) directed energy deposition-based overlay cladding processes show promise for fabricating claddings with superior performance compared to arc welded ones because of their localized heat input; however, their necessity and time of post-weld heat treatment are currently unclear. In this research, we investigate the time dependence of a 600 C stress-relieving post-weld heat treatment of austenitic stainless steel clad on low carbon steel by laser-wire-directed energy deposition, comparing the microstructure and mechanical properties of the as-fabricated condition to 2-, 10-, and 48-hour heat treatment times. Diffusion simulations and microscopy show a gradual carburization of the stainless steel cladding and decarburization of the heat-affected zone/base metal. Nanoindentation testing shows up to a 1.8–2.69 embrittlement in the cladding and a 0.33 to 0.69 softening in the heat-affected zone after the 48-hour post-weld heat treatment. Tensile testing of the cladding composites reveals that increasing post-weld heat treatment time raises clad cracking susceptibility due to intergranular carbide formation and shows that laser-wire-directed energy deposition claddings may not require post-weld heat treatment.

Coating↗
DOE OSTI2025

SynopFrame: Multiscale time-dependent visual abstraction framework for analyzing DNA nanotechnology simulations

We present an open-source framework, SynopFrame, that allows DNA nanotechnology (DNA-nano) experts to analyze and understand molecular dynamics simulation trajectories of their designs. We use a multiscale multi-dimensional abstraction space, connect the representations to a projected conformational space plot of the structure’s temporal sequence, and thus enable experts to analyze the dynamics of their structural designs and, specifically, failure cases of the assembly. In addition, our time-dependent abstraction representation allows the biologists, for the first time in a smooth and structurally clear way, to identify and observe temporal transitions of a DNA-nano design from one configuration to another, and to highlight important periods of the simulation for further analysis. We realize SynopFrame as a dashboard of the different synchronized 3D spatial and 2D schematic visual representations, with a color overlay to show essential properties such as the status of hydrogen bonds. The linking of the spatial, schematic, and abstract views ensures that users can effectively analyze the high-frequency motion. We also categorize the status of the hydrogen bonds into a new format to allow us to color-encode it and overlay it on the representations. To demonstrate the utility of SynopFrame, we describe example usage scenarios and report user feedback.

Abstraction space↗
DOE OSTI2020

Identification of highly active surface iron sites on Ni(OOH) for the oxygen evolution reaction by atomic layer deposition

Atomic layer deposition (ALD) has become a versatile tool in catalysis, allowing for precise synthesis of catalysts useful for gaining fundamental understanding of complex systems. In this work, ALD was used to perform surface-directed modification of Ni(OH) 2 /Ni(OOH) electrocatalysts for the oxygen evolution reaction (OER) to elucidate the different roles of iron as a surface dopant and as iron distributed throughout the NiOOH structure. Electrochemical and material characterization of FeO x ALD-modified Ni(OH) 2 indicates that iron is deposited on the surface of Ni(OH) 2 sheets without modifying its bulk properties. Sub-monolayer amounts of iron were deposited on the surface of Ni(OH) 2 using low cycle numbers of ALD. This surface iron results in high OER activity, characteristic of Ni-Fe(OOH) catalysts. Ni(OH) 2 /Ni(OOH) catalysts modified to incorporate iron throughout the structure were prepared by depositing large cycle numbers of FeO x ALD, which results in the deposition of a Fe 2 O 3 overlayer. Corrosion of this Fe 2 O 3 overlayer during electrochemical cycling in alkaline electrolyte leads to the incorporation of iron throughout the structure of Ni(OH) 2 /Ni(OOH) while leaving some Fe at the surface. Incorporation of iron throughout the Ni(OH) 2 /Ni(OOH) structure was found to increase OER geometric activity for thick, high surface area Ni(OH) 2 /Ni(OOH) catalysts. Lastly, NiFeO x electrocatalysts synthesized fully by ALD were investigated for the OER; these catalysts demonstrated high OER activity and potential for photocatalysis applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Fabrication of high-performance gas-diffusion-electrode based membrane-electrode assemblies

This paper demonstrates the fabrication and processing steps required to produce high performance fuel cell membrane electrode assemblies (MEAs) based on spray-coated gas-diffusion electrodes (GDEs). It is demonstrated that coating the catalyst layer with a thin layer of ionomer and then hot pressing the GDEs to the membrane is required to achieve comparable catalyst activity and air performance to catalyst-coated-membrane MEAs. We show that there is a critical amount of ionomer required to achieve maximized performance. Using electron microscopy, we show that the combination of the ionomer overlayer and hot-pressing bonds the catalyst layer to the membrane, increasing the interfacial contact area and quality of this interface. We also find that the ionomer overlayer smooths the surface of the GDE and provides increased contact area between the GDE and the membrane. Additionally, we demonstrate that much less ionomer is required for high-performance than has been previously reported. Through model fitting of electrochemical impedance spectroscopy, we show that this improvement in the catalyst layer - membrane interface reduces the effective catalyst layer resistance, which reduces Ohmic losses and increases catalyst utilization.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Study of cluster ions produced from ToF-SIMS analysis of a U-6%Nb target

Cluster ions have been previously observed during time-of-flight secondary ion mass spectrometry (ToF-SIMS) analysis of metals and metal oxides. Furthermore, we have used ToF-SIMS to investigate cluster ions formed from the hydrocarbon-containing overlayer, the mixed U and Nb surface oxide, and underlying metal of a U-6 %Nb (U6Nb) target. In the overlayer, we observe U x O y + oxides and U-species likely containing hydrocarbons. In the surface oxide, we observe UO 2 +, U 2 O 2 +, U 3 O 5 +, and U 4 O 6 + as the most intense ions for each family of oxide ions containing x U atoms. Nb oxides for NbO 1-2 - were only observed in negative polarity. In contrast to the oxide, analysis of the underlying U6Nb alloy resulted in repeating units of U n +, U n (Nb)+, and U n (Nb 2 ) + ions for n = 3–11 as the highest intensity ions for each family of ions containing n U atoms. Nb n + clusters were not observed. U n +, U n (Nb)+, and U n (Nb 2 )+ clusters containing C- and O-species were observed and were likely produced from soluble C or O species or precipitates known to be present in U6Nb.

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

Modeling Pb(II) Adsorption on Mineral Surfaces: Bridging Density Functional Theory and Experiment with Thermodynamic Insights

Despite decades of work on aqueous lead (Pb) adsorption on a-Fe2O3 (hematite) and a-Al2O3 (alumina), gaps between measurements and modeling obscure molecular-level understanding. Achieving well-matched geometries between theory and experimental for mineral-water interfaces is a hurdle, as surface functional group type and distribution must be accounted for in determining mechanisms. Additionally, computational methods that can describe the substrate are often not appropriate to capture aqueous effects. Progress requires focusing on well-studied and relevant systems, such as key facets (001),(012), and (110) of hematite and alumina, and ubiquitous contaminants such as aqueous Pb. In the past, bulk-parametrized bond-valence principles were used to rationalize Pb(II) adsorption trends. These approaches can break down at surfaces, where flexible bonding environments and adsorption-induced surface relaxations play a critical role. Here, we adapt and apply a density functional theory (DFT) and thermodynamics framework, integrating DFT-calculated energies with experimental data and electrochemical principles, to predict Pb(II) adsorption. Our model results capture trends across the full set of surfaces and predict that inner-sphere Pb(II) sorption on (001) alumina varies from unfavorable to weakly favorable across a range of pH conditions. This aligns with experiment insights that Pb(II) interacts at that surface through outer-sphere interactions. Extending to Fe(II) adsorption, we demonstrate a coverage-dependent site preference, potentially explaining disorder in overlayers grown by the oxidative adsorption of Fe(II) on hematite (001).

lead contamination↗
DOE OSTI2024

Effect of the Chemical States of Copper on Methanol Decomposition and Oxidation

Here, the decomposition and oxidation reactions of CH 3 OH over metallic Cu(100) and Cu 2 O-covered Cu(100) surfaces are studied using a combination of in-situ ambient-pressure X-ray photoelectron spectroscopy, Auger electron spectroscopy, and density functional theory calculations. We identify the sequential chemical transformation pathways from bond cleavage to the formation of intermediates and final products under operational conditions. Accumulative surface adsorption of CH 3 O species on metallic Cu(100) impedes the decomposition of CH 3 OH. Co-dosing on metallic Cu(100) with low pressures of 1·10 -4 Torr CH 3 OH + 1·10 -4 Torr O 2 results in partial oxidation of CH 3 OH, where the chemisorbed O ads reduces surface sites available for CH 3 O adsorption, decreasing the surface activity for CH 3 OH decomposition. In contrast, the Cu 2 O overlayer formed under the elevated pressures of 0.33 Torr CH 3 OH + 0.66 Torr O 2 promotes the total oxidation of CH 3 OH into the final products of CO 2 and H 2 O, arising from the active reaction 2 between lattice O within Cu 2 O and intermediates of CH 3 O, CH 2 O, HCOO, and CO. Despite the more favorable O-H bond scission, C-O bond scission also occurs to result in surface accumulation of CH x on metallic Cu(100), blocking active sites for decomposition reactions of CH 3 OH and CH 3 O. By comparison, the CH x species on the Cu 2 O-covered Cu(100) undergo oxidation into CO 2 and H 2 O with lattice O in the Cu 2 O overlayer, thereby freeing active sites for the total oxidation of CH 3 OH. These results highlight the distinct roles of metallic Cu and Cu 2 O in the pathways of CH 3 OH decomposition and oxidation reactions, offering practical insights for the design of Cu-based catalysts with tailored reactivity and selectivity.

36 MATERIALS SCIENCE↗