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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 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Selective Catalytic Reduction of NO by NH 3 with WO 3 -TiO 2 Catalysts: Influence of Catalyst Synthesis Method

A series of supported WO 3 /TiO 2 catalysts was prepared by a new synthesis procedure involving co-precipitation of an aqueous TiO(OH) 2 and (NH 4 ) 10 W 12 O 41 *5H 2 O slurry under controlled pH conditions. The morphological properties, molecular structures, surface acidity and surface chemistry of the supported WO 3 /TiO 2 catalysts were determined with BET, in situ Raman, in situ IR and temperature-programmed surface reaction (TPSR) spectroscopy, respectively. Isotopic 18 O- 16 O exchange demonstrated that tungsten oxide was exclusively present as surface WO x species on the TiO 2 support with mono-oxo W=O coordination. In contrast to previous studies employing impregnation synthesis that found only surface one mono-oxo O=WO 4 site on TiO 2 , the co-precipitation procedure resulted in the formation of two distinct surface WO x species: mono-oxo O=WO 4 (~1010-1017 cm -1 ) on low defect density patches of TiO 2 and a second mono-oxo O=WO 4 (~983-986 cm -1 ) on high defect density patches of TiO 2 . The concentration of the second WO x surface species increases as a function of solution pH. Both surface WOx sites, however, exhibited the same NO/NH 3 SCR reactivity. The co-precipitated WO 3 -TiO 2 catalysts synthesized in alkaline solutions exhibited enhanced performance for the NO/NH 3 SCR reaction that is ascribed to the greater number of surface defects on the resulting TiO2 support. For the co-precipitated catalyst prepared at pH10, surface NH 4 + species on Br nsted acid sites were found to be more reactive than surface NH 3 * species on Lewis acid sites for SCR of NO with NH 3 .

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

Ethanol Decomposition on Pd–Au Alloy Catalysts

The mechanisms of ethanol (EtOH) decomposition via C–C or C–O bond cleavage on alloy surfaces are currently not well understood. Here, we model EtOH decomposition on close-packed Pd–Au catalytic surfaces using density functional theory (DFT) calculations and derived Brønsted–Evans–Polanyi (BEP) relationships. Three characteristic Pd–Au surfaces are considered, Pd 1 Au 2 (111), Pd 2 Au 1 (111), and a Pd monolayer (ML), Pd ML (111), on a Au substrate. We show that, on close-packed Pd–Au surfaces, the C–C bond is easier to cleave than C–O, indicating that the formation of CH 4 and CO is favored as the products of EtOH decomposition. Interestingly, we find that, though the C–C and C–O activation barriers on Pd ML (111) are generally lower than those on the other two surfaces, it is less active for EtOH decomposition due to a slow release of H 2 and possible carbon coking. Pd 2 Au 1 (111), on the other hand, has a higher theoretical reaction rate due to facile H 2 evolution from the surface and less carbon coking. A comparison of the surface d-band with the activation energy barriers shows that there is a trade-off between the barriers for C–C bond cleavage and H 2 association, with Pd 2 Au 1 (111) having the best performance. Temperature-programmed desorption experiments of EtOH on Pd/Au surfaces show significant C–C bond cleavage and both CH 4 and CO production on surfaces with Pd–Au interface sites. Furthermore, neither Auger electron spectroscopy nor EtOH reflection–adsorption infrared spectroscopy provide evidence of C–O bond cleavage. Finally, the experimental reaction rate for methane production from C–C bond cleavage was higher on surfaces with more Au present due to minimal carbon contamination and the promotion of product desorption. This combined theoretical and experimental study shows that, though Au is catalytically inactive for EtOH decomposition, it can dramatically promote the surface activity for EtOH steam reforming due to the existence of active Pd–Au surface ensemble sites.

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

The Critical Role of AlInP Window Design in III–V Rear-Emitter Solar Cells

This article highlights the critical role of window design on short circuit carrier collection in rear-emitter solar cells, as demonstrated through modeling and experiment using metamorphic GaAs y P 1-y . Ultimately, if the window design is not carefully considered, surface depletion caused by Fermi level pinning at the window/air interface can extend into regions of active collection resulting in a large increase in effective window/base interface recombination velocity. This was experimentally shown here to result in a potential AM1.5G photocurrent loss of 8.1 mA/cm 2 , or nearly 50%, based on integrated internal quantum efficiency (IQE). Associated IQE modeling and curve fitting indicate that the effective IRV at the GaAs 0.75 P 0.25 /Al 0.64 In 0.36 P interface is increased by multiple orders of magnitude when the window is not sufficiently thick or doped to fully contain the surface depletion to within the window layer. Calculations of the surface depletion depth as a function of doping and the surface Fermi pinning energy level provides insight into the fundamental limits of window thickness. As a result, this allows the estimation of the Al 0.64 In 0.36 P surface pinning level to be at least 1.25 eV below the conduction band edge, or in the bottom half of the bandgap.

14 SOLAR ENERGY↗
DOE OSTI2016

Prototype hanford barrier 1994 to 2015

A surface barrier (also known as a surface cover) is a technology commonly used to isolate and contain subsurface contaminants. The key functions of a surface barrier are to isolate underlying waste from intrusion and to reduce or eliminate the movement of meteoric precipitation into the waste zone. Drainage resulting from this precipitation could trigger contaminant transport towards the underlying groundwater.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Reaction of Hydrazine with Solution- and Vacuum-Prepared Selectively Terminated Si(100) Surfaces: Pathways to the Formation of Direct Si–N Bonds

Here, the reactivity of liquid hydrazine (N 2 H 4 ) with respect to H-, Cl-, and Br-terminated Si(100) surfaces was investigated to uncover the principles of nitrogen incorporation into the interface. This process has important implications in a wide variety of applications, including semiconductor surface passivation and functionalization, nitride growth, and many others. The use of hydrazine as a precursor allows for reactions that exclude carbon and oxygen, the primary sources of contamination in processing. In this work, the reactivity of N 2 H 4 with H- and Cl-terminated surfaces prepared by traditional solvent-based methods and with a Br-terminated Si(100) prepared in ultrahigh vacuum was compared. The reactions were studied with X-ray photoelectron spectroscopy, atomic force microscopy, and scanning tunneling microscopy, and the observations were supported by computational investigations. The H-terminated surface led to the highest level of nitrogen incorporation; however, the process proceeds with increasing surface roughness, suggesting possible etching or replacement reactions. In the case of Cl-terminated (predominantly dichloride) and Br-terminated (monobromide) surfaces, the amount of nitrogen incorporation on both surfaces after the reaction with hydrazine was very similar despite the differences in preparation, initial structure, and chemical composition. Density functional theory was used to propose the possible surface structures and to analyze surface reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Validation of Density Functionals for Adsorption Energies on Transition Metal Surfaces

The quantitative prediction of adsorption energies of radicals and molecules on surfaces is essential for the design and understanding of heterogeneous catalytic processes. Here, a recent paper by Wellendorff et al. collected an experimental database of 39 reaction energies involving adsorption energies on transition metal surfaces that can be used as benchmarks for testing quantum mechanical electronic structure methods, and we compared the experimental data to Kohn–Sham density functional calculations with six exchange–correlation functionals. In this paper, we rearranged the data into two categories: open-shell radical adsorption reactions and closed-shell molecular adsorption reactions. We recalculated the adsorption energies with PBE, and we also calculated them with three functionals, M06-L, GAM, and MN 15 -L, that were not studied in the Wellendorff et al. paper; then we compared our results to the benchmark data. Of the nine functionals that have been compared to the databases, we find that BEEF-vdW, GAM, and RPBE perform best for the open-shell radical adsorption reactions, and MN15-L performs best for the closed-shell molecular adsorption, followed by BEEF-vdW and M06-L.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Surface stability and the selection rules of substrate orientation for optimal growth of epitaxial II-VI semiconductors

The surface structures of ionic zinc-blende CdTe (001), (110), (111), and (211) surfaces are systematically studied by first-principles density functional calculations. Based on the surface structures and surface energies, we identify the detrimental twinning appearing in molecular beam epitaxy (MBE) growth of II-VI compounds as the (111) lamellar twin boundaries. To avoid the appearance of twinning in MBE growth, we propose the following selection rules for choosing optimal substrate orientations: (1) the surface should be nonpolar so that there is no large surface reconstructions that could act as a nucleation center and promote the formation of twins; (2) the surface structure should have low symmetry so that there are no multiple equivalent directions for growth. These straightforward rules, in consistent with experimental observations, provide guidelines for selecting proper substrates for high-quality MBE growth of II-VI compounds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1979

Photopolarimetry of scattering surfaces and their interpretation by computer model

Wolff's computer model of a rough planetary surface was simplified and revised. Close adherence to the actual geometry of a pitted surface and the inclusion of a function for diffuse light resulted in a quantitative model comparable to observations by planetary satellites and asteroids. A function is also derived to describe diffuse light emitted from a particulate surface. The function is in terms of the indices of refraction of the surface material, particle size, and viewing angles. Computer-generated plots describe the observable and theoretical light components for the Moon, Mercury, Mars and a spectrum of asteroids. Other plots describe the effects of changing surface material properties. Mathematical results are generated to relate the parameters of the negative polarization branch to the properties of surface pitting. An explanation is offered for the polarization of the rings of Saturn, and the average diameter of ring objects is found to be 30 to 40 centimeters.

Wolff, M.↗
DOE OSTI2015

The effect of morphology and confinement on the high-pressure phase transition in ZnO nanostructure

The transition pressure (P{sub t}) of the B4-to-B1 phase transformation of zinc oxide nanoparticle (n-ZnO) structures was investigated in terms of their size and morphology. Nanorods, nanopencils, nanopyramids, nanowires, and nanotubes of the B4 phase in various sizes were directly built up by accounting for the atomic basis of the core and surface regions. The previously proposed transformation path was performed for constructing shapes and sizes compatible with B1 phases. Using systematic density functional theory, the surfaces were cleaved from the optimized crystal structures at different pressures in both the B4 and B1 phases. A method for calculating the surface energy at different pressures is proposed using an asymmetric slab model. Using the proposed model, the transition pressure of n-ZnO structures was found to significantly depend on their morphology and size, which is in good agreement with the available experimental reports.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

K + -hydration in a low-energy two-dimensional wetting layer on the basal surface of muscovite

Density Functional Theory points to a key role of K+ solvation in the low-energy two-dimensional arrangement of water molecules on the basal surface of muscovite. At a coverage of 9 water molecules per 2 surface potassium ions, there is room to accommodate the ions into wetting layers wherein half of them are hydrated by 3 and the other half by 4 water molecules, with no broken H-bonds, or wherein all are hydrated by 4. Relative to the “fully connected network of H-bonded water molecules” that Odelius et al. found to form “a cage around the potassium ions,” the hydrating arrangements are several tens of meV/H2O better bound. Thus, low-temperature wetting on muscovite is not driven towards “ice-like” hexagonal coordination. Instead, solvation forces dominate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Measurement report: A comparison of ground-level ice-nucleating-particle abundance and aerosol properties during autumn at contrasting marine and terrestrial locations

Abstract. Ice-nucleating particles (INPs) are an essential class of aerosols found worldwide that have far-reaching but poorly quantified climate feedback mechanisms through interaction with clouds and impacts on precipitation. These particles can have highly variable physicochemical properties in the atmosphere, and it is crucial to continuously monitor their long-term concentration relative to total ambient aerosol populations at a wide variety of sites to comprehensively understand aerosol–cloud interactions in the atmosphere. Hence, our study applied an in situ forced expansion cooling device to measure ambient INP concentrations and test its automated continuous measurements at atmospheric observatories, where complementary aerosol instruments are heavily equipped. Using collocated aerosol size, number, and composition measurements from these sites, we analyzed the correlation between sources and abundance of INPs in different environments. Toward this aim, we have measured ground-level INP concentrations at two contrasting sites, one in the Southern Great Plains (SGP) region of the United States with a substantial terrestrially influenced aerosol population and one in the Eastern North Atlantic Ocean (ENA) region with a primarily marine-influenced aerosol population. These measurements examined INPs mainly formed through immersion freezing and were performed at a ≤ 12 min resolution and with a wide range of heterogeneous freezing temperatures (Ts above −31 °C) for at least 45 d at each site. The associated INP data analysis was conducted in a consistent manner. We also explored the additional offline characterization of ambient aerosol particle samples from both locations in comparison to in situ data. From our ENA data, on average, INP abundance ranges from ≈ 1 to ≈ 20 L−1 (−30 °C ≤ T ≤ −20 °C) during October–November 2020. Backward air mass trajectories reveal a strong marine influence at ENA with 75.7 % of air masses originating over the Atlantic Ocean and 96.6 % of air masses traveling over open water, but analysis of particle chemistry suggests an additional INP source besides maritime aerosols (e.g., sea spray aerosols) at ENA. In contrast, 90.8 % of air masses at the SGP location originated from the North American continent, and 96.1 % of the time, these air masses traveled over land. As a result, organic-rich SGP aerosols from terrestrial sources exhibited notably high INP abundance from ≈ 1 to ≈ 100 L−1 (−30 °C ≤ T ≤ −15 °C) during October–November 2019. The probability density function of aerosol surface area-scaled immersion freezing efficiency (ice nucleation active surface site density; ns) was assessed for selected freezing temperatures. While the INP concentrations measured at SGP are higher than those of ENA, the ns(T) values of SGP (≈ 105 to ≈ 107 m−2 for −30 °C ≤ T ≤ −15 °C) are reciprocally lower than ENA for approximately 2 orders of magnitude (≈ 107 to ≈ 109 m−2 for −30 °C ≤ T ≤ −15 °C). The observed difference in ns(T) mainly stems from varied available aerosol surface areas, Saer, from two sites (Saer,SGP > Saer,ENA). INP parameterizations were developed as a function of examined freezing temperatures from SGP and ENA for our study periods.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1974

Payload/orbiter contamination control requirement study, volume 2, exhibit A

The computer printout data generated during the Payload/Orbiter Contamination Control Requirement Study are presented. The computer listings of the input surface data matrices, the viewfactor data matrices, and the geometric relationship data matrices for the three orbiter/spacelab configurations analyzed in this study are given. These configurations have been broken up into the geometrical surfaces and nodes necessary to define the principal critical surfaces whether they are contaminant sources, experimental surfaces, or operational surfaces. A numbering scheme was established based upon nodal numbers that relates the various spacelab surfaces to a specific surface material or function. This numbering system was developed for the spacelab configurations such that future extension to a surface mapping capability could be developed as required.

Bareiss, L. E.↗
NASA NTRS1979

Improvements in lake water budget computations using Landsat data

A supervised multispectral classification was performed on Landsat data for Lake Okeechobee's extensive littoral zone to provide two types of information. First, the acreage of a given plant species as measured by satellite was combined with a more accurate transpiration rate to give a better estimate of evapotranspiration from the littoral zone. Second, the surface area coupled by plant communities was used to develop a better estimate of the water surface as a function of lake stage. Based on this information, more detailed representations of evapotranspiration and total water surface (and hence total lake volume) were provided to the water balance budget model for lake volume predictions. The model results based on information derived from satellite demonstrated a 94 percent reduction in cumulative lake stage error and a 70 percent reduction in the maximum deviation of the lake stage.

Gervin, J. C.↗
NASA NTRS2002

A Unified Overset Grid Generation Graphical Interface and New Concepts on Automatic Gridding Around Surface Discontinuities

For many years, generation of overset grids for complex configurations has required the use of a number of different independently developed software utilities. Results created by each step were then visualized using a separate visualization tool before moving on to the next. A new software tool called OVERGRID was developed which allows the user to perform all the grid generation steps and visualization under one environment. OVERGRID provides grid diagnostic functions such as surface tangent and normal checks as well as grid manipulation functions such as extraction, extrapolation, concatenation, redistribution, smoothing, and projection. Moreover, it also contains hyperbolic surface and volume grid generation modules that are specifically suited for overset grid generation. It is the first time that such a unified interface existed for the creation of overset grids for complex geometries. New concepts on automatic overset surface grid generation around surface discontinuities will also be briefly presented. Special control curves on the surface such as intersection curves, sharp edges, open boundaries, are called seam curves. The seam curves are first automatically extracted from a multiple panel network description of the surface. Points where three or more seam curves meet are automatically identified and are called seam corners. Seam corner surface grids are automatically generated using a singular axis topology. Hyperbolic surface grids are then grown from the seam curves that are automatically trimmed away from the seam corners.

Chan, William M.↗
DOE OSTI2014

First principles investigations on the electronic structure of anchor groups on ZnO nanowires and surfaces

We report on density functional theory investigations of the electronic properties of monofunctional ligands adsorbed on ZnO-(1010) surfaces and ZnO nanowires using semi-local and hybrid exchange-correlation functionals. We consider three anchor groups, namely thiol, amino, and carboxyl groups. Our results indicate that neither the carboxyl nor the amino group modify the transport and conductivity properties of ZnO. In contrast, the modification of the ZnO surface and nanostructure with thiol leads to insertion of molecular states in the band gap, thus suggesting that functionalization with this moiety may customize the optical properties of ZnO nanomaterials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1985

Influence of aerosol scattering on atmospheric blurring of surface features

The influence of the shape of atmospheric scattering phase functions on blurring of surface detail in images acquired from space is investigated. The effects are characterized by computing atmospheric transfer functions and by solving the multidimensional equation of radiative transfer using a Fourier transform method. It is predicted that increased forward scattering enhances the detectability of atmospheric blurring near reflectance boundaries. Results for off-nadir viewing are also presented.

Diner, D. J.↗
NASA NTRS1985

Improving the Accuracy of the Boundary Integral Method Based on the Helmholtz Integral

Several recent papers in the literature have been based on various forms of the Helmholtz integral to compute the radiation fields of vibrating bodies. The surface integral form is given. The symbols of P,R micron, rho,G,R,V, and S micron are acoustic pressure, source coordinate, angular frequency, fluid density, Green function, field coordinate, surface velocity and body surface respectively. A discretized form of the surface integral is also given. Solutions to the surface integral are complicated with the singularity of the Green function at R=R micron and with the uniqueness problem at interior eigen frequencies of the enclosed space. The use of the interior integral circumvents the singularity problem since the field points are chosen in the interior space of the vibrating body where a zero pressure condition exists. The interior integral form is given. The method to improve the accuracy is detailed. Examples of the method is presented for a variety of radiators.

Koopmann, G. H.↗
DOE OSTI2021

Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals

Density Functional Theory (DFT) is currently the most tractable choice of theoretical model used to understand the mechanistic pathways for electrocatalytic processes such as CO 2 or CO reduction. In this work, we assess the performance of two DFT functionals designed specifically to describe surface interactions, RTPSS and RPBE, as well as two popular meta-GGA functionals, SCAN and B97M-rV, that have not been a priori optimized for better interfacial properties. We assess all four functionals against available experimental data for prediction of bulk and bare surface properties on four electrocatalytically relevant metals, Au, Ag, Cu, and Pt, and for binding CO to surfaces of these metals. To partially mitigate issues such as thermal and anharmonic corrections associated with comparing computations with experiments, molecular benchmarks against high level quantum chemistry are reported for CO complexes with Au, Ag, Cu and Pt atoms, as well as the CO–water complex and the water dimer. Overall, we find that the surface modified RPBE functional performs reliably for many of the benchmarks examined here, and the meta-GGA functionals also show promising results. Specifically B97M-rV predicts the correct site preference for CO binding on Ag and Au (the only functional tested here to do so), while RTPSS performs well for surface relaxations and binding of CO on Pt and Cu.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗