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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Controlled exposure of CuO thin films through corrosion-protecting, ALD-deposited TiO 2 overlayers

Ultra-thin film coatings are used to protect semiconductor photoelectrodes from the harsh chemical environments common to photoelectrochemical energy conversion. These layers add contact transfer resistance to the interface that can result in a reduction of photoelectrochemical energy conversion efficiency of the photoelectrode. Here, we describe the concept of a partial protection layer, which allows for direct chemical access to a small fraction of the semiconductor underlayer for further functionalization by an electrocatalyst. The rest of the interface remains protected by a stable, inert protection layer. CuO is used as a model system for this scheme. Atomic layer deposition (ALD)-prepared TiO 2 layers on CuO thin films prepared from electrodeposited Cu 2 O allow for the control of interfacial morphology to intentionally expose the CuO underlayer. The ALD-TiO 2 overlayer shrinks during crystallization, while Cu 2 O in the underlayer expands during oxidation. As a result, the TiO 2 protection layer cracks to expose the oxidized underlying CuO layer, which can be controlled by preceding thermal oxidation. Furthermore, this work demonstrates a potentially promising strategy for the parallel optimization of photoelectrochemical interfaces for chemical stability and high performance.

14 SOLAR ENERGY↗
DOE OSTI2024

Moiré Patterns in Pt Overlayers on Gold: A Graph Neural Network Interatomic Potential Study

Overlayer structures in bimetallic catalysts are relevant to a variety of catalytic reactions, particularly in electrocatalysis for fuel cell applications. Previous computational studies largely consider these overlayer structures to be those of a pseudomorphic overlayer, where there is a 1:1 atomic ratio between the overlayer and the support metal. Our previous work based on density functional theory (DFT) has shown that there exist nonstoichiometric overlayer structures that are more stable than the stoichiometric ones. Here, in this work, we developed a graph neural network interatomic potential (GNN-IP) to analyze structures formed in Pt overlayers on Au(111). The GNN-IP was used to explore properties of nonstoichiometric overlayers at length scales that are prohibitively expensive to pursue with planewave DFT calculations. In particular, we examined large Pt islands on top of a 48 × 48 Au(111) unit cell to explore the influence of the rotational angle (α) between the Pt overlayer and support Au(111) on both the stability of and the preferred atomic density in the overlayer. Island structures with smaller rotational angles between the Pt overlayer and Au(111) tend to be more stable. Further, smaller rotational angles tend to result in lower atomic density in the Pt overlayer.

chemical structure↗
NASA NTRS1975

Ablative overlays for Space Shuttle leading edge ascent heat protection

Ablative overlays were evaluated via a plasma-arc simulation of the ascent pulse on the leading edge of the Space Shuttle Orbiter. Overlay concepts included corkboard, polyisocyanurate foam, low-density Teflon, epoxy, and subliming salts. Their densities ranged from 4.9 to 81 lb per cu ft, and the thicknesses varied from 0.107 to 0.330 in. Swept-leading-edge models were fabricated from 30-lb per cu ft silicone-based ablators. The overlays were bonded to maintain the surface temperature of the base ablator below 500 F during ascent. Foams provided minimum-weight overlays, and subliming salts provided minimum-thickness overlays. Teflon left the most uniform surface after ascent heating.

Strauss, E. L.↗
DOE OSTI2022

Quantifying the Influence of Defects on Selectivity of Electrodes Encapsulated by Nanoscopic Silicon Oxide Overlayers

Encapsulation of electrocatalysts and photocatalysts with semipermeable nanoscopic oxide overlayers that exhibit selective transport properties is an attractive approach to achieve high redox selectivity. However, defects within the overlayers-such as pinholes, cracks, or particle inclusions-may facilitate local high rates of parasitic reactions by creating pathways for facile transport of undesired reactants to exposed active sites. Scanning electrochemical microscopy (SECM) is an attractive method to determine the influence of defects on macroscopic performance metrics thanks to its ability to measure the relative rates of competing electrochemical reactions with high spatial resolution over the electrode. Here, we report the use of SECM to determine the influence of overlayer defects on the selectivity of silicon oxide (SiOx) encapsulated platinum thin-film electrocatalysts operated under conditions where two competing reactions-the hydrogen evolution and Fe(III) reduction reactions-can occur. After an SECM methodology is described to determine spatially resolved selectivity, representative selectivity maps are correlated with the location of defects that are characterized by optical, electron, and atomic force microscopies. This analysis reveals that certain types of defects in the oxide overlayer are responsible for ∼60-90% of the partial current density toward the undesired Fe(III) reduction reaction. By correcting for defect contributions to Fe(III) reduction rates, true Fe(III) permeability values for the SiOxoverlayers were determined to be over an order of magnitude lower than permeabilities determined from analyses that ignore the presence of defects. Lastly, different types of defects were studied revealing that defect morphology can have varying influence on both redox selectivity and calculated permeability. This work highlights the need for spatially resolved measurements to evaluate the performance of oxide-encapsulated catalysts and understand their performance limits.

25 ENERGY STORAGE↗
DOE OSTI2024

Enhancing Neutrino Event Simulation through Overlays at the ICARUS Experiment on the Short-Baseline Neutrino Program

In the pursuit of precise neutrino event simulation, the ICARUS experiment within the Short-Baseline Neutrino (SBN) program at Fermilab uses an overlay technique to closely align simulations with experimental data. This technique consists of taking signals from data from each of the each of the three subsystems (TPC, PMT, CRT) and overlaying a simulated neutrino interaction onto the event. The overlay procedure includes superimposing simulated waveforms from neutrino interactions from both Time Projection Chambers (TPC) and Photomultiplier Tubes (PMTs) onto their respective data counterparts. Furthermore, the Cosmic Ray Tagger (CRT) hits from both data and simulations are combined to form the overlay event. By combining signals in this manner, we can obtain a data-driven modeling of cosmic backgrounds as well as the detector response enabling a more precise handling of noise sources when using neutrino simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1993

Ellipsometric study of ambient-produced overlayer growth rate on YBa2Cu3O(7-x) films

An ellipsometric study of ambient-reaction-produced BaCO3 overlayer growth on laser-ablated YBCO is presented as a function of time. The effects of the anisotropy of YBCO on the ellipsometric data inversion process are discussed, and it is concluded that with certain restrictions on the data acquisition method, the anisotropic substrate can be adequately modeled by its isotropic pseudodielectric function for the purpose of overlayer thickness estimation. It is found that after an initial period of rapid growth attributed to the chemical reaction of the exposed surface bonds, the BaCO3 overlayer growth is linear at 1-2 A per day. This slow growth rate is attributed to the complexity of the BaCO3-forming reaction, together with the need for ambient reactants to diffuse through the overlayer.

Sieg, Robert M.↗
DOE OSTI2020

Role of Undercoordinated Sites for the Catalysis in Confined Spaces Formed by Two-Dimensional Material Overlayers

Adding a two-dimensional (2D) overlayer on a metal surface is a promising route for activating reactants confined in the interfacial space. However, an atomistic understanding of the role played by undercoordinated sites of the 2D overlayer in the activation of molecules in this nanoscaled confined space is yet to be developed. In this paper, we study CO dissociation as a prototypical reaction to investigate CO activation in the confined space enclosed by Rh(111) and a monolayer of hexagonal boron nitride (h-BN). The effect of the space size (i.e., the distance between h-BN and the metal surface), the type of undercoordinated sites, and the size of the defect are explicitly studied by density functional theory with dispersion correction. The following temperature-programmed X-ray photoelectron spectroscopy measurement suggests that a small portion of the CO dissociated during the desorption, leaving the residual atomic oxygen incorporated into the h-BN lattice, which validates the theoretical prediction. Finally, the combination of theory and experiment calls for further attention to be paid to the role of undercoordinated sites in the 2D overlayers in confined systems forming potential new catalytic environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Stable water splitting using photoelectrodes with a cryogelated overlayer

Hydrogen production techniques based on solar-water splitting have emerged as carbon-free energy systems. Many researchers have developed highly efficient thin-film photoelectrochemical (PEC) devices made of low-cost and earth-abundant materials. However, solar water splitting systems suffer from short lifetimes due to catalyst instability that is attributed to both chemical dissolution and mechanical stress produced by hydrogen bubbles. A recent study found that the nanoporous hydrogel could prevent the structural degradation of the PEC devices. In this study, we investigate the protection mechanism of the hydrogel-based overlayer by engineering its porous structure using the cryogelation technique. Tests for cryogel overlayers with varied pore structures, such as disconnected micropores, interconnected micropores, and surface macropores, reveal that the hydrogen gas trapped in the cryogel protector reduce shear stress at the catalyst surface by providing bubble nucleation sites. The cryogelated overlayer effectively preserves the uniformly distributed platinum catalyst particles on the device surface for over 200 h. Our finding can help establish semi-permanent photoelectrochemical devices to realize a carbon-free society.

42 ENGINEERING↗
NASA NTRS1992

A spectral overlay method for dissimilar materials

The spectral overlay method is applied to examine the stress distribution along the interface between the two different materials. The essential feature of the spectral overlay method is that the high resolution of localized steep gradients can be achieved by overlaying a spectral interpolant on a standard finite element mesh. In order to evaluate this method and compare it with conventional finite element method, a test problem with high gradients in Poisson equation has been devised. The results show that this method is very powerful in capturing the shape of the gradient field and its peak value. Solutions for two problems with interfaces between dissimilar materials are then given to illustrate the effectiveness of this method.

Belytschko, T.↗
NASA NTRS1993

Effect of a Dielectric Overlay on a Linearly Tapered Slot Antenna Excited by a Coplanar Waveguide

The effect of a dielectric overlay on a linearly tapered slot antenna (LTSA) is studied. The LTSA under study has very wide bandwidth and excellent radiation patterns. A dielectric overlay improves the patterns and directivity of the antenna by increasing the electrical length and effective aperture of the antenna. A dielectric overlay can also be used to reduce the physical length of the antenna without compromising the pattern quality.

Simons, Rainee N.↗
NASA NTRS1991

Molecular Dynamics study of Pb overlayer on Cu(100)

Isothermal-isobaric Molecular Dynamics (MD) simulation of a submonolayer Pb film in c(2x2) ordered structure adsorbed on a Cu(100) substrate showed retention of order to high T. The Embedded Atom Method (EAM) calculated the energy of atoms of overlayer and substrate. The time-averaged squared modulus of the two dimensional structure factor for the Pb overlayer measured the order of the overlayer. The results are for increasing T only, and require verification by simulated cooling.

Karimi, M.↗
NASA NTRS1999

Diffusion Barriers to Increase the Oxidative Life of Overlay Coatings

Currently, most blades and vanes in the hottest section of aero gas turbine engines require some type of coating for oxidation protection. Newly developed single crystal superalloys have the mechanical potential to operate at increasingly higher component temperatures. However, at these elevated temperatures, coating/substrate interdiffusion can shorten the protective life of the coating. Diffusion barriers between overlay coatings and substrates are being examined to extend the protective life of the coating. A previously- developed finite-difference diffusion model has been modified to predict the oxidative life enhancement due to use of a diffusion barrier. The original diffusion model, designated COSIM, simulates Al diffusion in the coating to the growing oxide scale as well as Al diffusion into the substrate. The COSIM model incorporates an oxide growth and spalling model to provide the rate of Al consumption during cyclic oxidation. Coating failure is predicted when the Al concentration at the coating surface drops to a defined critical level. The modified COSIM model predicts the oxidative life of an overlay coating when a diffusion barrier is present eliminating diffusion of Al from the coating into the substrate. Both the original and the modified diffusion models have been used to predict the effectiveness of a diffusion barrier in extending the protective life of a NiCrAl overlay coating undergoing cyclic oxidation at 1100 C.

Nesbitt, James A.↗
NASA NTRS2007

Creating Interactive Graphical Overlays in the Advanced Weather Interactive Processing System Using Shapefiles and DGM Files

Graphical overlays can be created in real-time in the Advanced Weather Interactive Processing System (AWIPS) using shapefiles or Denver AWIPS Risk Reduction and Requirements Evaluation (DARE) Graphics Metafile (DGM) files. This presentation describes how to create graphical overlays on-the-fly for AWIPS, by using two examples of AWIPS applications that were created by the Applied Meteorology Unit (AMU) located at Cape Canaveral Air Force Station (CCAFS), Florida. The first example is the Anvil Threat Corridor Forecast Tool, which produces a shapefile that depicts a graphical threat corridor of the forecast movement of thunderstorm anvil clouds, based on the observed or forecast upper-level winds. This tool is used by the Spaceflight Meteorology Group (SMG) at Johnson Space Center, Texas and 45th Weather Squadron (45 WS) at CCAFS to analyze the threat of natural or space vehicle-triggered lightning over a location. The second example is a launch and landing trajectory tool that produces a DGM file that plots the ground track of space vehicles during launch or landing. The trajectory tool can be used by SMG and the 45 WS forecasters to analyze weather radar imagery along a launch or landing trajectory. The presentation will list the advantages and disadvantages of both file types for creating interactive graphical overlays in future AWIPS applications. Shapefiles are a popular format used extensively in Geographical Information Systems. They are usually used in AWIPS to depict static map backgrounds. A shapefile stores the geometry and attribute information of spatial features in a dataset (ESRI 1998). Shapefiles can contain point, line, and polygon features. Each shapefile contains a main file, index file, and a dBASE table. The main file contains a record for each spatial feature, which describes the feature with a list of its vertices. The index file contains the offset of each record from the beginning of the main file. The dBASE table contains records for each attribute. Attributes are commonly used to label spatial features. Shapefiles can be viewed, but not created in AWIPS. As a result, either third-party software can be installed on an AWIPS workstation, or new software must be written to create shapefiles in the correct format.

Barrett, Joe H., III↗
DOE OSTI2024

Regulating the surface Pt coordination environment in the PtN overlayers on PtCuN hollow nanospheres for efficient oxygen reduction reaction

Engineering the surface Pt coordination environment is a promising strategy for promoting the kinetically sluggish oxygen reduction reaction (ORR) on Pt-based catalysts. Here, in this study, we achieve the compressive strain effect and electronic effect by Cu and N co-doping to synthesize the PtCuN hollow nanospheres with PtN overlayers (PtCuN@PtN HNSs) using a facile solvothermal synthesis. Electrochemical investigations show that the constructed disordered Pt–N coordination structures effectively facilitate the ORR and stabilize Pt atoms in the compressed lattice, whereas an excessive N-doping can lead to the formation of a structurally unstable Pt nitride phase. Theoretical analyses confirm that the oxygen reduction kinetics on the compressed PtN overlayers are regulated by a synergistic effect resulting from N-doping and lattice compression, circumventing the traditional linear scaling relationships (LSR). The optimized PtCuN@PtN HNSs, with the composition of PtCu 0.29 N 1.1 , demonstrate an area-specific activity of 1.98 mA cm –2 and a mass-specific activity of 1.81 A mg Pt –1 .

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nanoscopic Titanium Dioxide Overlayers Improve the Durability of Porphyrin Molecular Electrocatalysts while Maintaining Molecular Structure and Redox Activity

Molecular catalysts, such as metalated porphyrins, are attractive cocatalysts for photocatalytic water splitting owing to their potential to simultaneously catalyze target reactions at their metal center, extend charge-separated-state lifetimes, and accumulate the requisite charge for product formation. However, porphyrin catalysts, like most molecular catalysts, are often limited by poor stability associated with demetalation, inactivation by undesired bonding (e.g., O2 coordination/redox/dimerization), and detachment from electrode supports or semiconducting photoabsorbers. In this study, nanoscopic titanium dioxide (TiO2) overlayers, deposited by atomic layer deposition (ALD), are demonstrated to encapsulate cobalt(III) meso-tetra(4-carboxyphenyl) porphyrin chloride (CoTCPP) molecular catalysts and thereby improve their adhesion to electrode surfaces over a wide range of electrode potentials spanning from -1.0 V vs RHE to +1.8 V vs RHE. Through analysis of Raman and ultraviolet-visible spectroscopy, it was confirmed that the metalloporphyrin structure was maintained when the surface-bound CoTCPP was encapsulated by 10 - 250 ALD cycles (~2 - 18 nm thick) of TiO2. Additional characterization of CoTCPP catalysts before and after electrochemical measurements reveals that up to 97% of the encapsulated CoTCPP remains tethered to the electrode surface after chronoamperometry tests under hydrogen evolution reaction (HER) conditions, compared to <36% for unencapsulated CoTCPP. This study also shows that encapsulated CoTCPP molecules remain partially redox active for overlayers up to 8 nm, which can also attenuate undesired redox mediator back reactions like ferricyanide reduction.

08 HYDROGEN↗
NASA NTRS1968

Amplitude and frequency readout overlay

Amplitude and frequency readout overlay simplifies the interpretation of oscillograph traces for full scale deflections of one inch. The overlay increases accuracy in data interpretation and saves time in analyzing oscillograph records.

Fitch, A. E.↗
NASA NTRS1973

Fabrication of magnetic bubble memory overlay

Self-contained magnetic bubble memory overlay is fabricated by process that employs epitaxial deposition to form multi-layered complex of magnetically active components on single chip. Overlay fabrication comprises three metal deposition steps followed by subtractive etch.

Source record↗
NASA NTRS1983

Overlay coating degradation by simultaneous oxidation and coating/substrate interdiffusion

Degradation of NiCrAlZr overlay coatings on various NiCrAl substrates was examined after cyclic oxidation. Concentration/distance profiles were measured in the coating and substrate after various oxidation exposures at 1150 C. For each stubstrate, the Al content in the coating decreased rapidly. The concentration/distance profiles, and particularly that for Al, reflected the oxide spalling resistance of each coated substrate. A numerical model was developed to simulate diffusion associated with overlay-coating degradation by oxidation and coating/substrate interdiffusion. Input to the numerical model consisted of the Cr and Al content of the coating and substrate, ternary diffusivities, and various oxide spalling parameters. The model predicts the Cr and Al concentrations in the coating and substrate after any number of oxidation/thermal cycles. The numerical model also predicts coating failure based on the ability of the coating to supply sufficient Al to the oxide scale. The validity of the model was confirmed by comparison of the predicted and measured concentration/distance profiles. The model was subsequently used to identify the most critical system parameters affecting coating life.

Nesbitt, J. A.↗