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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Anolyte Buffering and CO Coverage Effects in the Electrochemical Reduction of CO at Cu Electrocatalysts

Electrolytic CO reduction was investigated at copper electrocatalysts in zero-gap membrane electrode assemblies as a function of buffering agents and cofeeding with CO 2 or Ar. Results show an acetate Faradaic efficiency (FE) of 90% at 300 mA cm −2 using pure CO feeds and phosphate-buffered anolyte near pH 8. When using CO feeds with more alkaline anolytes, the hydrogen evolution reaction becomes the dominant reduction reaction, independent of the buffer. Product distributions of cofeeding experiments with CO and CO 2 show that increasing CO 2 cofeeding results in increased selectivity toward ethylene (42% FE) in near-neutral KHCO 3 anolytes or ethanol (40% FE) in alkaline KOH anolytes. Evaluation of several commercial anion exchange membranes shows similar selectivity trends, suggesting product selectivity is dominated by the local pH and surface coverage of CO. Based on these results, we propose pH buffering and CO coverage behaviors that facilitate high selectivities to acetate.

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

Origin of Coverage Dependence in Photoreactivity of Carboxylate on TiO2(110): Hindering by Charged Coadsorbed Hydroxyls

The influence of reactant coverage on photochemical activity was explored using scanning tunneling microscopy (STM) and ultraviolet photoelectron spectroscopy (UPS). We observed diminished reactivity of carboxylate species (trimethyl acetate, TMA) on TiO2(110) as a function of increasing coverage. This effect was not linked to intermolecular interactions of TMA but to the accumulation of the coadsorbed bridging hydroxyls (HOb) deposited during (thermal) dissociative adsorption of the parent, trimethylacetic acid (TMAA). Confirmation of the hindering influence of HOb groups was obtained by the observation that HOb species originated from H2O dissociation at O-vacancy sites have a similar hindering effect on TMA photochemistry. Though HOb’s are photoinactive on TiO2(110) under ultrahigh vacuum conditions, UPS results show that these sites trap photoexcited electrons, which in turn likely (electrostatically) attract and neutralize photoexcited holes, thus suppressing the hole-mediated photoreactivity of TMA. This negative influence of surface hydroxyls on hole-mediated photochemistry is likely a major factor in other anaerobic photochemical processes on reducible oxide surfaces.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2012

Adsorption geometry of CO versus coverage on TiO2(110) from s- and p-polarized infrared spectroscopy

The adsorption of CO on reduced, rutile TiO2(110) is investigated using IR reflection-absorption spectroscopy and temperature programmed desorption. Experiments using s- and p-polarized IR light incident along the [001] and ]011[ azimuths give detailed information on the adsorption geometry of the CO as a function of the CO coverage, θCO. The results indicate that for 0 < θCO ≤ 1 ML, CO adsorbs oriented normal to the surface at Ti5c sites. For 1 < θCO ≤ 1.5 ML, the bonding geometry of the CO adsorbed at Ti5c sites is unchanged, while the additional CO molecules adsorb at OB sites parallel to the surface and parallel to the ]011[ azimuth. The results do not support previous suggestions that CO at Ti5c sites tilt ~20° from normal to reduce repulsive interactions at high coverages. The results demonstrate the utility of polarization-resolved infrared reflection-adsorption spectroscopy for elucidating adsorption geometries on dielectric substrates.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2018

A DFT study of chlorine coverage over late transition metals and its implication on 1,2-dichloroethane hydrodechlorination

Atomic chlorine is known to interact strongly with most late transition metal surfaces. This work aims to identify the relevant chlorine coverage under typical 1,2-dichloroethane hydrodechlorination conditions (T = 423–523 K, PHCl = 10-2–101 bar) and its impact on the reaction energetics. Density functional theory calculations (GGA-PW91) were performed to study the adsorption of chlorine up to 1 monolayer over the close-packed facets of 10 late transition metals (Pt, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Au). The ab initio phase diagram of each chlorine/metal system was constructed. The phase diagrams predicted approximately 1/3 ML chlorine coverage on all metals other than Ag and Au, which remain clean surfaces under hydrodechlorination conditions. The presence of surface chlorine was also found to significantly destabilize the adsorption of reaction intermediates, thus shifting the reaction potential energy diagram upwards. Our results emphasize the importance of explicitly including adsorbed chlorine spectators in properly modeling the catalytic surfaces for the 1,2-dichloroethane hydrodechlorination reaction.

Xu, Lang↗
DOE OSTI2014

First-principle study of geometric stabilities, electronic and magnetic properties of low coverage vanadium adsorption on graphene

Stable geometries, electronic and magnetic properties of low coverage vanadium (V) atoms adsorption on graphene sheet have been investigated by first principles calculations, using generalized gradient approximation. Calculation shows that center of the ring is energetically favorable for both V adatom and perpendicular dimer after relaxation. Moreover, the proportion of orbital contribution of C-V bonding are mainly dominated by 2p{sub z} orbital of C and partially occupied by the 3d like states of V. It is also found that the low coverage V atom adsorbed graphene system is metallic and magnetic, and has demonstrated additional hint on its usefulness in magnetic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Importance of ion bombardment during coverage of Au nanoparticles on their structural features and optical response

This work studies the changes in the optical response and morphological features of 6 ± 1 nm diameter Au nanoparticles (NPs) when covered by a layer of a-Al{sub 2}O{sub 3} by pulsed laser deposition (PLD). The laser fluence used for ablating the Al{sub 2}O{sub 3} target is varied in order to modify the kinetic energy (KE) of the species bombarding the NPs during their coverage. When the ion KE < 200 eV, the structural features and optical properties of the NPs are close to those of uncovered ones. Otherwise, a shift to the blue and a strong damping of the surface plasmon resonance is observed as fluence is increased. There are two processes responsible for these changes, both related to aluminum ions arriving to the substrate during the coverage process, i.e., sputtering of the metal and implantation of aluminum species in the metal. Both processes have been simulated using standard models for ion bombardment, the calculated effective implanted depths allow explaining the observed changes in the optical response, and the use of a size-dependent sputtering coefficient for the Au NPs predicts the experimental sputtering fractions. In spite of the work is based on PLD, the concepts investigated and conclusions can straightforwardly be extrapolated to other physical vapor deposition techniques or processes involving ion bombardment of metal NPs by ions having KE > 200 eV.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Excitability in the H{sub 2}+O{sub 2} reaction on a Rh(110) surface induced by high coverages of coadsorbed potassium

By means of photoemission electron microscopy as spatially resolving method, the effect of high coverages of coadsorbed potassium (0.16 ≤ θ{sub K} ≤ 0.21) on the dynamical behavior of the H{sub 2} + O{sub 2} reaction over a Rh(110) surface was investigated. We observe that the originally bistable system is transformed into an excitable system as evidenced by the formation of target patterns and spiral waves. At K coverages close to saturation (θ{sub K} ≈ 0.21) mass transport of potassium with pulses is seen.

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

Diffusion of hydrogen interstitials in the near-surface region of Pd(111) under the influence of surface coverage and external static electric fields

Past scanning tunneling microscopy (STM) experiments of H manipulation on Pd(111), at low temperature, have shown that it is possible to induce diffusion of surface species as well as of those deeply buried under the surface. Several questions remain open regarding the role of subsurface site occupancies. In the present work, the interaction potential of H atoms with Pd(111) under various H coverage conditions is determined by means of density functional theory calculations in order to provide an answer to two of these questions: (i) whether subsurface sites are the final locations for the H impurities that attempt to emerge from bulk regions, and (ii) whether penetration of the surface is a competing route of on-surface diffusion during depletion of surface H on densely covered Pd(111). We find that a high H coverage has the effect of blocking resurfacing of H atoms travelling from below, which would otherwise reach the surface fcc sites, but it hardly alters deeper diffusion energy barriers. Penetration is unlikely and restricted to high occupancies of hcp hollows. In agreement with experiments, the Pd lattice expands vertically as a consequence of H atoms being blocked at subsurface sites, and surface H enhances this expansion. STM tip effects are included in the calculations self-consistently as an external static electric field. The main contribution to the induced surface electric dipoles originates from the Pd substrate polarisability. We find that the electric field has a non-negligible effect on the H-Pd potential in the vicinity of the topmost Pd atomic layer, yet typical STM intensities of 1-2 VÅ{sup −1} are insufficient to invert the stabilities of the surface and subsurface equilibrium sites.

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

Solution-grown small-molecule organic semiconductor with enhanced crystal alignment and areal coverage for organic thin film transistors

Drop casting of small-molecule organic semiconductors typically forms crystals with random orientation and poor areal coverage, which leads to significant performance variations of organic thin-film transistors (OTFTs). In this study, we utilize the controlled evaporative self-assembly (CESA) method combined with binary solvent system to control the crystal growth. A small-molecule organic semiconductor,2,5-Di-(2-ethylhexyl)-3,6-bis(5"-n-hexyl-2,2',5',2"]terthiophen-5-yl)-pyrrolo[3,4-c]pyrrole-1,4-dione (SMDPPEH), is used as an example to demonstrate the effectiveness of our approach. By optimizing the double solvent ratios, well-aligned SMDPPEH crystals with significantly improved areal coverage were achieved. As a result, the SMDPPEH based OTFTs exhibit a mobility of 1.6 × 10 -2 cm 2 /V s, which is the highest mobility from SMDPPEH ever reported.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

A first-principles study of hydrogen surface coverage on δ-Pu (100), (111), and (110) surfaces

Hydriding corrosion of plutonium leads to surface cracking, pitting, and ultimately structural failure. Laboratory experiments demonstrate that hydriding begins on the surface or near the subsurface of plutonium. However, there has not yet been a systematic evaluation of hydrogen surface coverage on plutonium. In this work, we compute the surface energies of the low facet surfaces of face-centered cubic δ-Pu. The adsorption free energies of expected hydrogen structures at low and high coverage are presented along with the likely progression for filling sites as the H 2 partial pressure increases. Implications for near-equilibrium pressure hydride nucleation and non-equilibrium millibar pressure hydriding are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2014

OGLE-2012-BLG-0455/MOA-2012-BLG-206: Microlensing event with ambiguity in planetary interpretations caused by incomplete coverage of planetary signal

Characterizing a microlensing planet is done by modeling an observed lensing light curve. In this process, it is often confronted that solutions of different lensing parameters result in similar light curves, causing difficulties in uniquely interpreting the lens system, and thus understanding the causes of different types of degeneracy is important. In this work, we show that incomplete coverage of a planetary perturbation can result in degenerate solutions even for events where the planetary signal is detected with a high level of statistical significance. We demonstrate the degeneracy for an actually observed event OGLE-2012-BLG-0455/MOA-2012-BLG-206. The peak of this high-magnification event (A {sub max} ∼ 400) exhibits very strong deviation from a point-lens model with Δχ{sup 2} ≳ 4000 for data sets with a total of 6963 measurements. From detailed modeling of the light curve, we find that the deviation can be explained by four distinct solutions, i.e., two very different sets of solutions, each with a twofold degeneracy. While the twofold (so-called close/wide) degeneracy is well understood, the degeneracy between the radically different solutions is not previously known. The model light curves of this degeneracy differ substantially in the parts that were not covered by observation, indicating that the degeneracy is caused by the incomplete coverage of the perturbation. It is expected that the frequency of the degeneracy introduced in this work will be greatly reduced with the improvement of the current lensing survey and follow-up experiments and the advent of new surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Divide and conquer: broadly neutralizing antibody combinations for improved HIV-1 viral coverage

Successful HIV-1 prevention and therapy will require broad and potent coverage of within-host and global viral diversity. Broadly neutralizing antibody (bNAb) combination and multispecific therapeutics provide an opportunity to meet this challenge due to the complementary activity of individual antibody components. Here, we review the principles and applications of this concept. The Antibody Mediated Prevention (AMP) trials have demonstrated the high bar for neutralization potency and breadth that bNAb-mediated prevention modalities will need to achieve to have a meaningful impact on the HIV-1 epidemic. Additional clinical studies have recently shown that an even higher bar may be required for therapeutic inhibition of the diverse within-host quasispecies present in viremic and aviremic people with HIV-1 (PWH). We discuss how the complementarity of bNAbs in terms of neutralization profiles, resistance mutations and coverage of within-host quasispecies may overcome these stringent requirements and lead to effective bNAb combination or multispecific antibody based prophylactic and therapeutic strategies. The design of next-generation bNAb-based combination or multispecific therapeutics for the prevention and/or treatment of HIV-1 infection will need to leverage the complementarity of component bNAbs to maximize the potency and breadth that will be required for clinical success.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Protein Coverage Summarizer

The Protein Coverage Summarizer can be used to determine the percent of the residues in each protein sequence that have been identified, based on a list of identified peptides. A graphical user interface (GUI) is provided to allow the user to select the input files, set the options, and browse the coverage results.

Gibbons, Bryson↗
DOE OSTI2026

Code Coverage Reporter

The code-coverage-reporter is a JavaScript GitHub Action that may be called from within GitHub workflows. Its role is to parse a code coverage report file in the LCOV format and translate the contents into a summary that gets added to individual Pull Requests. It is fully reusable and repository-agnostic.

Curley, Jacob [Fermilab]↗
DOE OSTI2015

Integration, Validation, and Application of a PV Snow Coverage Model in SAM

Due to the increasing deployment of PV systems in snowy climates, there is significant interest in a method capable of estimating PV losses resulting from snow coverage that has been verified for a wide variety of system designs and locations. A scattering of independent snow coverage models have been developed over the last 15 years; however, there has been very little effort spent on verifying these models beyond the system design and location on which they were based. Moreover, none of the major PV modeling software products have incorporated any of these models into their workflow. In response to this deficiency, we have integrated the methodology of the snow model developed in the paper by Marion et al. [1] into the National Renewable Energy Laboratory's (NREL) System Advisor Model (SAM). In this work we describe how the snow model is implemented in SAM and discuss our demonstration of the model's effectiveness at reducing error in annual estimations for two PV arrays. Following this, we use this new functionality in conjunction with a long term historical dataset to estimate average snow losses across the United States for a typical PV system design. The open availability of the snow loss estimation capability in SAM to the PV modeling community, coupled with our results of the nation-wide study, will better equip the industry to accurately estimate PV energy production in areas affected by snowfall.

14 SOLAR ENERGY↗
DOE OSTI2017

Integration, Validation, and Application of a PV Snow Coverage Model in SAM

Due to the increasing deployment of PV systems in snowy climates, there is significant interest in a method capable of estimating PV losses resulting from snow coverage that has been verified for a variety of system designs and locations. Many independent snow coverage models have been developed over the last 15 years; however, there has been very little effort verifying these models beyond the system designs and locations on which they were based. Moreover, major PV modeling software products have not yet incorporated any of these models into their workflows. In response to this deficiency, we have integrated the methodology of the snow model developed in the paper by Marion et al. (2013) into the National Renewable Energy Laboratory's (NREL) System Advisor Model (SAM). In this work, we describe how the snow model is implemented in SAM and we discuss our demonstration of the model's effectiveness at reducing error in annual estimations for three PV arrays. Next, we use this new functionality in conjunction with a long term historical data set to estimate average snow losses across the United States for two typical PV system designs. The open availability of the snow loss estimation capability in SAM to the PV modeling community, coupled with our results of the nationwide study, will better equip the industry to accurately estimate PV energy production in areas affected by snowfall.

14 SOLAR ENERGY↗
DOE OSTI2017

Estimates of Active Region Area Coverage through Simultaneous Measurements of the He i λλ 5876 and 10830 Lines

Simultaneous, high-quality measurements of the neutral helium triplet features at 5876 Å and 10830 Å in a sample of solar-type stars are presented. The observations were made with ESO telescopes at the La Silla Paranal Observatory under program ID 088.D-0028(A) and MPG Utility Run for Fiber Extended-range Optical Spectrograph 088.A-9029(A). The equivalent widths of these features combined with chromospheric models are utilized to infer the fractional area coverage, or filling factor, of magnetic regions outside of spots. We find that the majority of the sample is characterized by filling factors less than unity. However, discrepancies occur among the coolest K-type and the warmest and most rapidly rotating F-type dwarf stars. We discuss these apparently anomalous results and find that in the case of K-type stars, they are an artifact of the application of chromospheric models best suited to the Sun than to stars with significantly lower T {sub eff}. The case of the F-type rapid rotators can be explained by the measurement uncertainties of the equivalent widths, but they may also be due to a non-magnetic heating component in their atmospheres. With the exceptions noted above, preliminary results suggest that the average heating rates in the active regions are the same from one star to the other, differing in the spatially integrated, observed level of activity due to the area coverage. Hence, differences in activity in this sample are mainly due to the filling factor of active regions.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1972

Tracking coverage of the Radio Astronomy Explorer-B

Launch and arrival parameters for the Radio Astronomy Explorer-B mission were revised to provide better tracking station coverage of the transfer trajectory. It is shown that changing the launch azimuth and flight time is sufficient to provide postinjection tracking by Tananarive and Carnarvon, and redundant lunar orbit insertion coverage by command stations. These changes can be made with no significant influence on the other parameters and without sacrificing many launch opportunities. All acceptable launch opportunties during the RAE-B launch period are tabulated together with pertinent launch and arrival parameters.

Swartwood, H., Jr.↗