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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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Reversible modulation of electric transport properties by oxygen absorption and releasing on Nb:SrTiO{sub 3} surface

Pt Schottky contacts on (001)-orientated Nb-doped SrTiO{sub 3} (NSTO) in both ambient air and vacuum were investigated by the conductive atomic force microscope. The co-existed TiO{sub 2} and SrO termination layers were identified on the terrace-structured NSTO surface, where the former possessed a higher forward current than the latter. In ambient air, the barrier height of Pt/NSTO Schottky junction exhibited periodical variation with cyclic terrace plane and step sites, whereas it became homogeneous in ambient vacuum. We suggested that the oxygen absorption and releasing of surface dangling bonds were the origin for reversible changes in transport properties, which indicates a feasible approach for the surface modulation and band structure tailoring of NSTO based heterojunctions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Data Format and Descriptions for the Alabama Carbon Storage: Data Sharing and Engagement Project

The Alabama Carbon Storage: Data Sharing and Engagement (ACS-DSE) project seeks to develop publicly accessible geologic carbon storage models and data across the southern Gulf Coastal Plain of Alabama. The public online platform developed for this project will include geologic, geophysical, infrastructure, and other relevant datasets and geologic models of the study area. Datasets, model surfaces (e.g. structural contour maps, isolith maps, porosity maps), and infrastructure data (e.g. offshore pipelines, field boundaries) will be downloadable in commonly used file formats. The anticipated primary geologic datasets are well headers, formation tops, average reservoir properties, and core analyses; these will be available as commaseparated values (CSV) text files and MS Excel workbooks. Geophysical logs will be available in Log ASCII Standard (LAS) file format. Modeled surfaces, such as structure contour maps, will be available in ArcGIS formats and text files. Infrastructure data will be available as ArcGIS shapefiles. This document provides information on the data sources and attributes of the datasets.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Asymmetric articles with a porous substrate and a polymeric coating extending into the substrate and methods of making the same

Asymmetric articles are described including a porous substrate with two opposing major surfaces and a porous structure extending between the surfaces, and a polymeric coating on one of the major surfaces and extending into the porous structure to a depth of the porous structure. Methods for making an asymmetric composite article are also provided, including providing a porous substrate, treating the porous substrate with a plasma treatment or a corona treatment from one major surface to a depth of the porous structure between the two major surfaces. The method further includes applying a coating solution to the treated porous substrate and drying the coating solution to form a composite asymmetric composite article having a polymeric coating on one major surface and extending into the porous structure to the depth of the treated porous structure.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The surface stability of Cr 2 O 3 (0 0 0 1)

The surface of chromia (Cr 2 O 3 ) has a surface electronic structure distinct from the bulk and a packing density distinct from the bulk. More than a demarcation between the solid and the vacuum, the surface differs from the bulk of chromia, not just because of a partial occupancy of chromium sites, but also because of an increased number of unoccupied surface oxygen sites (vacancy sites), evident in angle-resolved core level photoemission. In spite of the structural differences that exist at the surface, there is, as yet, no evidence that these complications affect the surface Debye temperature beyond the most simple of assumptions regarding the lower coordination of the surface. Using low-energy electron diffraction (LEED), the effective surface Debye temperature (similar to 490 K) is found to be lower than the bulk (similar to 645 K) Debye temperature of Cr 2 O 3 (0 0 0 1). This surface effective Debye temperature, indicative of vibrations along the surface normal, uncorrected for anharmonic effects, has a value reduced from the effective bulk Debye temperature yet close to the value root 2 expected from a simple mean field argument.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Fine-scale vegetation composition and structure shape spatiotemporal variation in surface albedo across a low Arctic tundra landscape

The unprecedented rate of warming in the Arctic is driving changes in the structure and composition of tundra vegetation. Increases in deciduous tall shrub cover, height, and density are of particular concern, as these changes alter local surface albedo in ways that could amplify effects on the regional surface energy budget (SEB). Despite this importance, significant uncertainties remain in understanding the interplay between fine-scale vegetation patterns and emergent albedo dynamics across space and time. Here, we address these uncertainties by (1) quantifying spatiotemporal variation in surface shortwave albedo and (2) determining the relative influence of fine-scale vegetation composition, structure, and environmental conditions on albedo across a representative low-Arctic tundra landscape on Alaska’s Seward Peninsula. To do this, we synthesized multi-scale, multi-platform remote sensing observations, including a novel Landsat-derived albedo time series, a fine-scale map of Arctic plant functional type (PFT) fractional cover, and airborne LiDAR estimates of canopy height and topography. We show that there are substantial reductions in winter albedo for pixels dominated by tall, woody PFTs (28.13%) relative to pixels dominated by non-woody vegetation, but almost no change in summer albedo (3% increase). Further, we identified a unimodal trend in the relationship between canopy height and the timing of the springtime transition from high (snowy) to low (leafy) albedo (peak at 5.5 m), possibly because of competing ‘snow-fence’ and ‘protrusion’ snow-shrub interactions. To explore the primary drivers of albedo, we constructed a random forest model and found that canopy height and the fractional cover of woody PFTs were as- or more important predictors of winter albedo than topographic features. These findings provide strong evidence for the impacts of local vegetation characteristics on regional surface albedo, highlighting the need for better quantification of snow-shrub interactions to accurately predict the Arctic’s SEB under future environmental change.

Arctic↗
DOE OSTI2017

Structural Evolution of a Ni Alloy Surface During High-Temperature Oxidation

We show that considerable structural transformations occur at a Ni alloy surface during the transient stages of high-temperature oxidation. This was demonstrated by exposing the alloy to high-temperature CO 2 for short times at both atmospheric and supercritical pressures. A protective Cr-rich oxide layer formed after only 5 min at 700 °C and persisted for longer exposures up to 500 h. Voids formed and grew over time by the condensation of metal vacancies generated during oxidation, while the alloy surface recrystallized after sufficient oxidation had occurred. The oxygen potential established at the oxide/alloy interface led to oxidation along the newly formed grain boundaries as well as adjacent to and inside of the voids. Al, the most stable oxide-former and present at low concentration in the alloy, was preferentially oxidized in these regions. Furthermore, the results provide an improved understanding of the internal oxidation of Al and its role in enhancing scale adhesion for this class of Ni alloys.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2020

Enlarged Nonclosure of Surface Energy Balance With Increasing Atmospheric Instabilities Linked to Changes in Coherent Structures

The nonclosure of surface energy balance remains an outstanding problem in eddy covariance (EC) measurements of land-surface fluxes of heat, water vapor, and CO 2 . Our data collected from an EC tower over a semiarid sagebrush ecosystem indicate that under unstable atmospheric conditions, the nonclosure becomes increased with increasing instability, consistent with many other studies. It is demonstrated that the increased nonclosure is not caused by the inadequate sampling of large-scale turbulent motions using a 30-min averaging interval, though the scales of turbulent motions dominating sensible and latent heat fluxes become enlarged with increasing instability. Quadrant analysis is then used to reveal that the flux contributions from ejections remain nearly constant with increasing instability, whereas the flux contributions from sweeps are reduced and their time fractions increase. Our results imply that the increased nonclosure of surface energy balance is associated with changes in turbulent structures including their dominant time scales and flux contributions of ejections and sweeps as the atmospheric instability increases, which require further studies using vertically distributed observations and/or large eddy simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Edge States Drive Exciton Dissociation in Ruddlesden–Popper Lead Halide Perovskite Thin Films

Efficient photovoltaic cells based on thin films of solution-processed 2D Ruddlesden–Popper hybrid perovskites (RPPs) represent an exciting breakthrough due to their enhanced tunability and chemical stability relative to those fabricated from 3D phases. However, reports of efficient charge separation and current collection are in apparent contradiction with the well-known enhancement of the exciton binding energy in multilayered halide perovskites, which should lower the device’s internal quantum efficiency and voltage. This controversy has led to various proposals for the electronic and physical structure of RPP thin films, including phase inhomogeneity as the driving force for exciton dissociation and transport. We address this apparent paradox in high-quality hot-cast RPP films by correlating ultrafast transient absorption spectroscopy with X-ray scattering measurements. We show that a hot-casting fabrication method produces highly phase pure n = 3 (BA) 2 (MA) n-1 Pb n I 3n+1 RPP structures. The high-phase purity and large grain sizes allow us to observe vertical transport of excitons via a diffusive process and allow us to determine that charge separation is primarily driven by dissociation at surface localized subgap electronic states. Furthermore, we analyze the differential absorption kinetics in films of varying thickness to directly determine that the excitonic diffusion constant is ~0.18 cm 2 s –1 . We propose that a surface localized structural distortion, observed using surface selective grazing incidence X-ray scattering measurements, is responsible for the creation of the surface localized defect states. We find that the density and spatial distribution of these defect states is a function of preparation conditions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Structural and Functional Analysis of Surface Proteins from an A(H3N8) Influenza Virus Isolated from New England Harbor Seals

In late 2011, an A(H3N8) influenza virus infection resulted in the deaths of 162 New England harbor seals. Virus sequence analysis and virus receptor binding studies highlighted potential markers responsible for mammalian adaptation and a mixed receptor binding preference. Here, we present a detailed structural and biochemical analysis of the surface antigens of the virus. Results obtained with recombinant proteins for both the hemagglutinin and neuraminidase indicate a true avian receptor binding preference. Although the detection of this virus in new species highlights an increased potential for cross-species transmission, our results indicate that the A(H3N8) virus currently poses a low risk to humans. Cross-species transmission of zoonotic influenza viruses increases public health concerns. Here, we report a molecular and structural study of the major surface proteins from an A(H3N8) influenza virus isolated from New England harbor seals. Furthermore, the results improve our understanding of these viruses as they evolve and provide important information to aid ongoing risk assessment analyses as these zoonotic influenza viruses continue to circulate and adapt to new hosts.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity

Ice formation is one of the most common and important processes on earth and almost always occurs at the surface of a material. A basic understanding of how the physicochemical properties of a material’s surface affect its ability to form ice has remained elusive. Here, we use molecular dynamics simulations to directly probe heterogeneous ice nucleation at a hexagonal surface of a nanoparticle of varying hydrophilicity. Surprisingly, we find that structurally identical surfaces can both inhibit and promote ice formation and analogous to a chemical catalyst, it is found that an optimal interaction between the surface and the water exists for promoting ice nucleation.We use our microscopic understanding of the mechanism to design a modified surface in silico with enhanced ice nucleating ability. C 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.

Cox, Stephen J.↗
DOE OSTI2015

Isolated FeII on Silica As a Selective Propane Dehydrogenation Catalyst

ABSTRACT: We report a comparative study of isolated FeII, iron oxide particles, and metallic nanoparticles on silica for non-oxidative propane dehydrogenation. It was found that the most selective catalyst was an isolated FeII species on silica prepared by grafting the open cyclopentadienide iron complex, bis(2,4-dimethyl-1,3-pentadienide) iron(II) or Fe(oCp)2. The grafting and evolution of the surface species was elucidated by 1H NMR, diffuse reflectance infrared Fourier transform spectroscopy and X-ray absorption spectroscopies. The oxidation state and local structure of surface Fe were characterized by X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure. The initial grafting of iron proceeds by one surface hydroxyl Si-OH reacting with Fe(oCp)2 to release one diene ligand (oCpH), generating a SiO2-bound FeII(oCp) species, 1-FeoCp. Subsequent treatment with H2 at 400 °C leads to loss of the remaining diene ligand and formation of nanosized iron oxide clusters, 1-C. Dispersion of these Fe oxide clusters occurs at 650 °C, forming an isolated, ligand-free FeII on silica, 1-FeII, which is catalytically active and highly selective (~99%) for propane dehydrogenation to propene. Under reaction conditions, there is no evidence of metallic Fe by in situ XANES. For comparison, metallic Fe nanoparticles, 2-NP-Fe0, were independently prepared by grafting Fe[N(SiMe3)2]2 onto silica, 2-FeN*, and reducing it at 650 °C in H2. The Fe NPs were highly active for propane conversion but showed poor selectivity (~14%) to propene. Independently prepared Fe oxide clusters on silica display a low activity. The sum of these results suggests that selective propane dehydrogenation occurs at isolated FeII sites.

dehydrogenation catalyst↗
DOE OSTI2015

Surface determination through atomically resolved secondary-electron imaging

We report that unique determination of the atomic structure of technologically relevant surfaces is often limited by both a need for homogeneous crystals and ambiguity of registration between the surface and bulk. Atomically resolved secondary-electron imaging is extremely sensitive to this registration and is compatible with faceted nanomaterials, but has not been previously utilized for surface structure determination. Here we show a detailed experimental atomic-resolution secondary-electron microscopy analysis of the c(6 x 2) reconstruction on strontium titanate (001) coupled with careful simulation of secondary-electron images, density functional theory calculations and surface monolayer-sensitive aberration-corrected plan-view high-resolution transmission electron microscopy. Our work reveals several unexpected findings, including an amended registry of the surface on the bulk and strontium atoms with unusual seven-fold coordination within a typically high surface coverage of square pyramidal TiO 5 units. Lastly, dielectric screening is found to play a critical role in attenuating secondary-electron generation processes from valence orbitals.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Effect of Chemical Treatment of a Silicon Surface on the Quality and Structure of Silicon-Carbide Epitaxial Films Synthesized by Atom Substitution

The fundamentals of a new technique for the cleaning and passivation of (111), (110), and (100) silicon wafer surfaces by hydride groups, which ensure a high surface purity and smoothness at the nanoscale upon long-term storage of the wafers at room temperature in air, are discussed. A new composition of the passivation solution for the long-term antioxidation protection of silicon surfaces is developed. The proposed solution is suitable for the long-term storage and repeated passivation of silicon wafers. The composition of the passivation solution and the conditions of passivation of the silicon wafers in it are described. Silicon wafers treated using the proposed technique can be used for growing epitaxial semiconductor films and different nanostructures. It is shown that only silicon surfaces prepared in this way allow SiC epitaxial films on silicon to be grown by atom substitution. The experimental dependences of the SiC and GaN film structures grown on silicon on the silicon-surface etching conditions are presented. The developed technique for silicon cleaning and passivation can both be used under laboratory conditions and easily adapted for the industrial production of silicon wafers with an oxidation-resistant surface coating.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Zinc Adsorption and Hydration Structures at Yttria-Stabilized Zirconia Surfaces

Zinc adsorption and interfacial hydration on yttria-stabilized zirconia (YSZ) surfaces in contact with aqueous zinc solutions at room temperature and neutral pH have been probed, with combined specular high-resolution X-ray reflectivity and element-specific (Zn) resonant anomalous X-ray reflectivity techniques. The total and partial zinc-Specific electron density profiles in the surface normal direction show the detailed interfacial hydration structures with zinc adsorption: Strongly depending on its crystallographic orientations, the YSZ (110) surface adsorbs zinc species only within adsorbed water layers above the terminal plane, while on (111) surface, zinc further-penetrates the substrate (below the terminal plane). Considering that both surfaces are enriched with oxygen vacancies and metal-depleted sites; on which chemisorbed water species are expected, the observed contrast indicates that specific zinc adsorption is controlled strongly by the intrinsic surface chemistry that results from orientation-dependent interfacial structures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Relationships between Water’s Structure and Solute Affinity at Polypeptoid Brush Surfaces

Excellent antifouling surfaces are generally thought to create a tightly bound layer of water that resists solute adsorption, and highly hydrophilic surfaces such as those with zwitterionic functionalities are of significant current interest as antifoulant strategies. Furthermore, despite significant proofs-of-concept, we still lack a fundamental understanding of how the nanoscopic structure of this hydration layer translates to reduced fouling, how surface chemistry can be tuned to achieve antifouling through hydration water, and why, in particular, zwitterionic surfaces seem so promising. Here, we use molecular dynamics simulations and free energy calculations to investigate the molecular relationships among surface chemistry, hydration water structure, and surface–solute affinity across a variety of surface-decorated chemistries. Specifically, we consider polypeptoid-decorated surfaces that display well-known experimental antifouling capabilities and that can be synthesized sequence specifically, with precise backbone positioning of, e.g., charged groups. Through simulations, we calculate the affinities of a range of small solutes to polypeptoid brush surfaces of varied side-chain chemistries. We then demonstrate that measures of the structure of surface hydration water in response to a particular surface chemistry signal solute–surface affinity; specifically, we find that zwitterionic chemistries produce solute–surface repulsion through highly coordinated hydration water while suppressing tetrahedral structuring around the solute, in contrast to uncharged surfaces that show solute–surface affinity. Based on the relationship of this structural perturbation to the affinity of small-molecule solutes, we propose a molecular mechanism by which zwitterionic surface chemistries enhance solute repulsion, with broader implications for the design of antifouling surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Solvent–Adsorbate Interactions and Adsorbate-Specific Solvent Structure in Carbon Dioxide Reduction on a Stepped Cu Surface

In this work, the structure of water and its interactions with various carbon dioxide reduction intermediates adsorbed on a Cu(211) surface is investigated using density functional theory. We find that the presence of adsorbates has a significant and adsorbate-specific effect on the local water structure and that solvation can stabilize adsorbate conformations different from those found in vacuum. We describe relationships between the hydrogen bonding capability of an adsorbate, the dipole moment of the adsorbate, the energetic strength of water–adsorbate interactions, and the change induced in the local water orientation by the adsorbate. Mechanistic implications are discussed. Here, we investigate and quantify the error associated with using arbitrary locally optimized solvent structures in calculations of relevant physical quantities, such as solvated binding energies and work functions. Possible effects of thermal motion on calculations of the work function are investigated using ab initio molecular dynamics.

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

Tuning the electrocatalytic activity of Pt by structurally ordered PdFe/C for the hydrogen oxidation reaction in alkaline media

Tuning the hydrogen adsorption energy (E H ) by controlling the surface electronic structure of Pt is essential for enhancing the hydrogen oxidation reaction (HOR) performance in alkaline media. This could be achieved by forming a Pt skin on PdFe/C nanoparticles with structurally ordered intermetallic (O-PdFe@Pt/C) or disordered alloy (D-PdFe@Pt/C). The HOR activity on O-PdFe@Pt/C exhibits an exchange current density of 1.49 A mg Pt -1 , which is 3.87 and 7.56 times higher than that on D-PdFe@Pt/C (0.385 A mg Pt -1 ) and Pt/C (0.197 A mg Pt -1 ), respectively. The excellent electrocatalytic HOR performance on O-PdFe@Pt/C can be ascribed to the attenuation of E H on the Pt shell induced by the structurally ordered PdFe core, where the E H on O-PdFe@Pt surface is 0.18 eV smaller than that on Pt according to DFT calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Tuning the Outward to Inward Swelling in Lithiated Silicon Nanotubes via Surface Oxide Coating

The electrochemically-induced mechanical degradation hinders the application of Si anodes in advanced lithium-ion batteries. Hollow structures and surface coatings have been often used to mitigate the degradation of Si-based anodes. However, the structural change and degradation mechanism during lithiation/delithiation of hollow Si structures with coatings remain unclear. Here, we combine in situ TEM experiment and chemomechanical modeling to study the electrochemically induced swelling of amorphous-Si (a-Si) nanotubes with different thicknesses of surface SiOx layers. Surprisingly, we find that no inward expansion occurs at the inner surface during lithiation of a-Si nanotubes with native oxides. In contrast, inward expansion can be induced by increasing the thickness of SiOx on the outer surface. Moreover, both the sandwich lithiation mechanism and two-stage lithiation process in a-Si nanotubes remain unchanged with the increasing thickness of surface coatings. Our chemomechanical modeling reveals the mechanical confinement effects in lithiated a-Si nanotubes with and without SiOx coatings. This work not only provides insights into the degradation of nanotube anodes with surface coatings, but also sheds light onto the optimal design of hollow anodes for high-performance lithium-ion batteries.

Environmental Molecular Sciences Laboratory↗