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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Effects of surface acidity on the structure of organometallics supported on oxide surfaces

Well-defined organometallics supported on high surface area oxides are promising heterogeneous catalysts. An important design factor in these materials is how the metal interacts with the functionalities on an oxide support, commonly anionic X-type ligands derived from the reaction of an organometallic M–R with an –OH site on the oxide. The metal can either form a covalent M–O bond or form an electrostatic M + $\cdots$ – O ion-pair, which impacts how well-defined organometallics will interact with substrates in catalytic reactions. However, a less common reaction pathway involves the reaction of a Lewis site on the oxide with the organometallic, resulting in abstraction to form an ion-pair, which is relevant to industrial olefin polymerization catalysts. This Feature Article views the spectrum of reactivity between an organometallic and an oxide through the prism of Brønsted and/or Lewis acidity of surface sites and draws analogies to the molecular frame where Lewis and Brønsted acids are known to form reactive ion-pairs. Applications of the well-defined sites developed in this article are also discussed.

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

Are X-rays the key to integrated computational materials engineering?

The ultimate dream of materials science is to predict materials behavior from composition and processing history. Owing to the growing power of computers, this long-time dream has recently found expression through worldwide excitement in a number of computation-based thrusts: integrated computational materials engineering, materials by design, computational materials design, three-dimensional materials physics and mesoscale physics. However, real materials have important crystallographic structures at multiple length scales, which evolve during processing and in service. Moreover, real materials properties can depend on the extreme tails in their structural and chemical distributions. This makes it critical to map structural distributions with sufficient resolution to resolve small structures and with sufficient statistics to capture the tails of distributions. For two-dimensional materials, there are high-resolution nondestructive probes of surface and near-surface structures with atomic or near-atomic resolution that can provide detailed structural, chemical and functional distributions over important length scales. Furthermore, there are no nondestructive three-dimensional probes with atomic resolution over the multiple length scales needed to understand most materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Synthesis, structural characterization, Hirshfeld surface analysis and spectroscopic studies of cadmium (II) chloride complex with 4-hydroxy-1-methylpiperidine

The chemical preparation, crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the novel cadmium (II) 4-hydroxy-1-methylpiperidine complex, Cd{sub 4}Cl{sub 10}(C{sub 6}H{sub 14}NO){sub 2}·2H{sub 2}O, have been reported. The atomic arrangement can be described as built up by an anionic framework, formed by edge sharing CdCl{sub 6} and CdCl{sub 5}O octahedral linear chains spreading along the a-axis. These chains are interconnected by water molecules via O–H⋯Cl and O–H⋯O hydrogen bonds to form layers parallel to (011) plane. The organic cations are inserted between layers through C–H⋯Cl hydrogen bonds. Investigation of intermolecular interactions and crystal packing via Hirshfeld surface analysis reveals that the H{sub C}⋯Cl and H{sub C}⋯H{sub C} intermolecular interactions are the most abundant contacts of the organic cation in the crystal packing. The statistical analysis of crystal contacts reveals the driving forces in the packing formation. The {sup 13}C and {sup 15}N CP-MAS NMR spectra are in agreement with the X-ray structure. The vibrational absorption bands were identified by infrared spectroscopy. DFT calculations allowed the attribution of the NMR peaks and of the IR bands.

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

Anti-reflective articles with nanosilica-based coatings and barrier layer

An article including a transparent substrate having an anti-reflective, structured surface and a sintered coating including a porous network of silica nanoparticles thereon, wherein the silica nanoparticles are bonded to adjacent silica nanoparticles, wherein the structured substrate further includes a backing face, and a moisture barrier layer bonded to the backing face of the structured substrate.

14 SOLAR ENERGY↗
DOE OSTI2016

Enhanced Optical Head Tracking for Cranial Radiation Therapy: Supporting Surface Registration by Cutaneous Structures

Purpose: To support surface registration in cranial radiation therapy by structural information. The risk for spatial ambiguities is minimized by using tissue thickness variations predicted from backscattered near-infrared (NIR) light from the forehead. Methods and Materials: In a pilot study we recorded NIR surface scans by laser triangulation from 30 volunteers of different skin type. A ground truth for the soft-tissue thickness was segmented from MR scans. After initially matching the NIR scans to the MR reference, Gaussian processes were trained to predict tissue thicknesses from NIR backscatter. Moreover, motion starting from this initial registration was simulated by 5000 random transformations of the NIR scan away from the MR reference. Re-registration to the MR scan was compared with and without tissue thickness support. Results: By adding prior knowledge to the backscatter features, such as incident angle and neighborhood information in the scanning grid, we showed that tissue thickness can be predicted with mean errors of <0.2 mm, irrespective of the skin type. With this additional information, the average registration error improved from 3.4 mm to 0.48 mm by a factor of 7. Misalignments of more than 1 mm were almost thoroughly (98.9%) pushed below 1 mm. Conclusions: For almost all cases tissue-enhanced matching achieved better results than purely spatial registration. Ambiguities can be minimized if the cutaneous structures do not agree. This valuable support for surface registration increases tracking robustness and avoids misalignment of tumor targets far from the registration site.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Study on aggregation and electric properties in the micro-region of functionalized dithieno[2, 3-b: 3′, 2′-d]thiophene (DTT) oligomers

Three kinds of 2,5,-diphenyl-dithienol[2, 3-b: 3′, 2′-d]thiophene (DP-DTT), 2,5,-distyryl-dithienol[2, 3-b: 3′, 2′-d]thiophene (DEP-DTT) and 2,5,-thienyl-dithienol[2, 3-b: 3′, 2′-d]thiophene (DET-DTT) micro-region structure and electronic properties were studied. Thin films of these functionalized DTT oligomers were prepared in a one-step drop-casting deposition onto highly oriented pyrolytic graphite substrates. The surface structure of these films was characterized by atomic force microscopy (AFM). Conducting probe atomic force microscope (C-AFM) and Kelvin probe force microscope (KFM) were both used to characterize the electronic transport behavior and surface potential distribution. The substituents of DTT oligomers can greatly affect their aggregation and the hopping conductance mechanism was used to explain the Au-DTTs-HOPG junctions. KFM investigation revealed that these oligomers with different substituents have different highest occupied molecular orbital energy levels. The corresponding theoretical analysis reveals similar result to KFM characterization. The I-V results indicated that the aggregates of molecules were the dominating factor to their micro-region electrical transport.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Characterization of CuO/n–Si pn junction synthesized by successive ionic layer adsorption and reaction method

Transparent conducting Copper oxide CuO thin films were successfully synthesized on glass and n-type Silicon substrates by successive ionic layer adsorption and reaction method. The crystal structure, surface texture, optical and electrical properties were studied. The results revealed that the deposited CuO thin films at different cycles number (5, 10, 15), have polycrystalline structure nature with monoclinic phase, and the crystallite size increases with the increase of cycles number. The average roughness and the root mean square values increase with increasing cycles number. The optical energy band gap and Urbach energy was decrement from 2.33 eV and 1.2 eV for 5 cycles to 2.1 eV and 0.82 eV for 15 cycles. The electrical properties of Ni/CuO/n–Si pn junction were studied using current–voltage (I–V) measurements. The barrier heights (Φ{sub B}) of Ni/CuO/n–Si thin films were calculated and its values are (0.716, 0.736, 0.723) eV, for 5, 10 and 15 cycles respectively with an applied bias voltage of 3 V.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Characterization of the liquid Li-solid Mo (1 1 0) interface from classical molecular dynamics for plasma-facing applications

An understanding of the wetting properties and a characterization of theinterface between liquid lithium (Li) and solid molybdenum (Mo) are relevant to assessing the efficacy of Li as a plasma-facing component in fusion reactors. Here, a new second-nearest neighbor modified embedded-atom method (2NN MEAM) force eld is parameterized to describe the interactions between Li and Mo. The new force eld reproduces several benchmark properties obtained from first-principles quantum mechanics simulations, including binding curves for Li at three different adsorption sites and the corresponding forces on Li atoms adsorbed on the Mo (110) surface. This force field is then used to study the wetting of liquid Li on the (110) surface of Mo and to examine the Li-Mo interface using molecular dynamics simulations. From droplet simulations, we nd that liquid Li tends to completely wet the perfect Mo (110) surface, in contradiction with previous experimental measurements that found non-zero contact angles for liquid Li on a Mo substrate. However, these experiments were not carried out under ultra-high vacuum conditions or with a perfect (110) Mo surface, suggesting that the presence of impurities, such as oxygen, and surface structure play a crucial role in this wetting process. From thin- lm simulations, it is observed that the first layer of Li on the Mo (110) surface has many solid-like properties such as a low mobility and a larger degree of ordering when compared to layers further away from the surface, even at temperatures well above the bulk melting temperature of Li. Our findings are consistent with temperature-programmed desorption experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Characterization of niobium-doped titania epitaxial films deposited by metalorganic chemical vapor deposition

Highlights: • The undoped and Nb-doped TiO{sub 2} films were deposited on SrTiO{sub 3} (100) substrates. • The epitaxial growth relationship between TiO{sub 2} film and the substrate was confirmed. • The microstructures of the films were explored. • The electrical and optical properties of the films were revealed. - Abstract: Titania (TiO{sub 2}) films with different niobium (Nb) doping concentrations were deposited on SrTiO{sub 3} (STO) (100) substrates by metalorganic chemical vapor deposition (MOCVD). The crystal structures, surface morphologies, electrical and optical properties of the Nb-doped TiO{sub 2} (TiO{sub 2}:Nb) films varying with Nb content were investigated. The single crystal TiO{sub 2} films with anatase structure were obtained at low Nb doping levels. The highest Hall mobility of the prepared films reached as high as 16.50 cm{sup 2} V{sup −1} s{sup −1}. The lowest resistivity of 5.75 × 10{sup −2} Ω cm with a Hall mobility of 7.40 cm{sup 2} V{sup −1} s{sup −1} and a carrier concentration of 1.47 × 10{sup 19} cm{sup −3} were obtained from the 1.20% Nb-doped TiO{sub 2} film. This resistivity was about 6 orders of magnitude lower than the undoped TiO{sub 2} film. Moreover, all the deposited films exhibited high average transmittances of over 88% in the visible wavelength range.

36 MATERIALS SCIENCE↗
DOE OSTI2020

3D-Printed Repeating Re-Entrant Topography to Achieve On-Demand Wettability and Separation

While it is difficult and expensive to fabricate a complicated surface structure via conventional techniques, three-dimensional (3D) printing serves as a time-efficient and cost-efficient alternative. In the current study, a novel repeating re-entrant topography is fabricated by two-photon polymerization 3D printing. The experimental results show that the repeating re-entrant surface enhances the desired on-demand surface wettability. Furthermore, the 3D-printed membranes with the repeating re-entrant structures enable the efficient on-demand separation of liquid mixtures with high flux, which is critical for the wastewater treatment in the chemical industry.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Bulk‐Boundary Correspondence of Semimetal Ru 3 Sn 7 and Topological Surface States on Chemically Realistic Terminations

Ru 3 Sn 7 is experimentally demonstrated as an efficient catalyst, with potential utilization of topological surface states for hydrogen evolution reaction. Despite its promising catalytic performance, the topological nature of Ru 3 Sn 7 remains uncertain. Particularly, the bulk-boundary correspondence has not yet been established, hence hindering a rigorous justification of its topologically-protected surface states. In this work, the bulk topology of Ru 3 Sn 7 is detailed using first-principles calculations and the topological quantum chemistry formalism. Ru3Sn7 turns out to be an enforced semimetal possessing symmetry-protected crossings within a set of bands near the Fermi level, which are enforced and prescribed by the violations of symmetry-prescribed compatibility relations. Moreover, the surface states and the associated origin from the same set of entangled bands are identified, thereby establishing the bulk-boundary correspondence. To evaluate the effects of chemical modifications, the response of topological surface states to various surface terminations, stoichiometry, and oxidation is examined. The surface structures are globally optimized, and the phase diagrams for various experimental conditions are built. It is shown that, due to changes in the local chemical environment, the original surface states are significantly altered. Modified surface bands can be observed near the Fermi level on surface terminations that preserve the C 4v symmetry.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A Comparative Study on Microstructures, Magnetic Features and Morphologies of Ternary Fe–Co–Ni Alloy Thin Films Electrochemically Fabricated at Different Deposition Potentials

Electrochemically fabricated ternary Fe–Co–Ni alloy thin films with different chemical compositions were obtained at different deposition potentials. An increase in the deposition potential increased the Ni content while it decreased the Co and Fe contents in the film structure. An anomalous co-deposition behaviour was also studied and the anomalous order of co-deposition was found to be Fe–Ni > Co–Ni > Fe–Co irrespective of deposition potential. Structural characterizations confirmed the presence of single face-centred cubic (fcc) phase structure with [111] preferred crystallographic orientation for all films. The size of the crystallites and the texture degree increased with increasing applied deposition potential. Smaller globular particles occurred on the surface structure of the film fabricated at higher deposition potentials compared to those grown at lower deposition potentials. A decrement detected in the coercive field with increasing applied deposition potential was related to the variations occurred in the chemical composition and the particle size.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

High energy storage properties of (Ni1/3Nb2/3)4+ complex-ion modified (Ba0.85Ca0.15)(Zr0.10Ti0.90)O3 ceramics

Highlights: • BCZT-xNN ceramics showed single phase perovskite structure without an obvious second phase after adding NN, and exhibited both good temperature (−55 to 160 °C) and frequency (10{sup 2}–10{sup 7} Hz) stability. • The highest energy storage density can reach 0.66 J/cm{sup 3} and the energy efficiency is 88.1% was achieved in x = 0.3. • The environmental friendly (lead-free) BCZT-xNN ceramics are good candidate for application in energy storage devices. • This paper also developes a new method to obtain high energy storage density and efficiency of ceramic capacitor, which aims to adjust the T{sub c} of ceramics far below room temperature. - Abstract: In this study, paraelectric ceramics, (Ba{sub 0.85}Ca{sub 0.15})(Zr{sub 0.10}Ti{sub 0.90}){sub 1-x}(Ni{sub 1/3}Nb{sub 2/3}){sub x}O{sub 3,} abbreviated as BCZT-xNN (with x = 0.1, 0.2, 0.3, 0.4) were prepared via a solid-state reaction method. By introducing a B-site complex-ion, (Ni{sub 1/3}Nb{sub 2/3}){sup 4+}, the Curie temperature of the ceramic could be reduced to below room temperature. The effects of this B-site (Ni{sub 1/3}Nb{sub 2/3}){sup 4+} complex-ion substitution on the phase structure, surface microstructure as well as the dielectric, ferroelectric, and energy storage properties of the ceramic were systematically investigated. After adding NN, BCZT-xNN shows a single phase perovskite structure without evidence of a second phase . In addition, we observed high stability with respect to both temperature (−55 to 160 °C) and frequency (10{sup 2}–10{sup 7} Hz). Doping with NN produces slim polarization-electric field hysteresis loops and enhanced energy storage properties, while the efficiency decreases. When x = 0.3, the highest energy storage density reached 0.66 J/cm{sup 3} for a high electric field (20 kV/mm), and the respective energy efficiency was 88.1%. These properties indicate that the environmental friendly BCZT-xNN ceramics are promising candidates for commercial energy storage devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Metasurface optical antireflection coating

Light reflection at the boundary of two different media is one of the fundamental phenomena in optics, and reduction of reflection is highly desirable in many optical systems. Traditionally, optical antireflection has been accomplished using single- or multiple-layer dielectric films and graded index surface structures in various wavelength ranges. However, these approaches either impose strict requirements on the refractive index matching and film thickness, or involve complicated fabrication processes and non-planar surfaces that are challenging for device integration. Here, we demonstrate an antireflection coating strategy, both experimentally and numerically, by using metasurfaces with designer optical properties in the mid-wave infrared. Our results show that the metasurface antireflection is capable of eliminating reflection and enhancing transmission over a broad spectral band and a wide incidence angle range. The demonstrated antireflection technique has no requirement on the choice of materials and is scalable to other wavelengths.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Boosting catalytic propane oxidation over PGM-free Co 3 O 4 nanocrystal aggregates through chemical leaching: A comparative study with Pt and Pd based catalysts

Rational modification of interfacial structure and chemistry can help effectively tailor the reactivity and stability of heterogeneous catalysts regardless of their elemental or compound natures. In this work, a diluted acidic treatment was designed and utilized to modify the surface structure and chemistry of spinel Co 3 O 4 nanoparticles. Such a chemical leaching strategy has significantly promoted the propane oxidation activity of the PGM-free Co 3 O 4 nanocrystal aggregates. With a much higher activity than the commercial Al 2 O 3 supported Pt and Pd catalysts, these leached nanoparticle aggregates exhibited much more abundant defects, surface Co 2+ and chemisorbed oxygen species. Such surface-modified Co 3 O 4 nanocatalysts have displayed excellent and stable propane oxidation efficiency independent of both O 2 and C 3 H 8 concentrations, where the activities of both commercial Pt (or Pd)/Al 2 O 3 and self-made Pt (or Pd)/CeO 2 catalysts were greatly affected by different O 2 and C 3 H 8 concentrations. Meanwhile, the Co 3 O 4 nanocrystal aggregates catalyst exhibited good performance in presence of water or sulfur dioxide. This facile chemical leaching based technique provides a potential means to make highly active and stable oxide catalysts.

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

Photocatalytic degradation of methylene blue on Sn-doped titania nanoparticles synthesized by solution combustion route

Highlights: • Series of Sn-doped titania nanoparticles were prepared by solution combustion synthesis method. • Sn-doped titania nanoparticles were tested for degradation of MB under UV light irradiation. • The maximum Sn doping in the TiO{sub 2} lattice is found to be less than 10%. • The crystallite size decreases with increase in the Sn content. • The doping of Sn into TiO{sub 2} lattice hinders the recombination of electrons and holes thus enhance the photocatalytic activity. - Abstract: Series of tin-doped titania nanoparticles with varying tin content in the range 0–20 mol% have been prepared by solution combustion synthesis route using urea as a fuel. The structure, surface morphology and optical activity of Sn-doped TiO{sub 2} nanoparticles were investigated by various analytical techniques such as powder XRD, SEM, TEM, UV–vis and N{sub 2} adsorption study. The crystalline structures of the various phases were studied by rietveld refinement of the XRD data. The photocatalytic performance of Sn-doped titania nanoparticles were tested for degradation of MB under UV and visible light irradiation. The results reveal that the photocatalytic activity increases with increase in tin content which may be due to decrease in crystallite size with increase in surface area. The doping of Sn into TiO{sub 2} lattice hinders the recombination of electrons and holes thus enhance the quantum efficiency of photocatalytic reaction.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Characterization of ZnO:SnO{sub 2} (50:50) thin film deposited by RF magnetron sputtering technique

Zinc oxide (ZnO) and tin oxide (SnO{sub 2}) thin films have attracted significant interest recently for use in optoelectronic application such as solar cells, flat panel displays, photonic devices, laser diodes and gas sensors because of their desirable electrical and optical properties and wide band gap. In the present study, thin films of ZnO:SnO{sub 2} (50:50) were deposited on pre-cleaned microscopic glass substrate by RF magnetron sputtering technique. The substrate temperature and RF power induced changes in structural, surface morphological, compositional and optical properties of the films have been studied.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Investigation of the Structure and Active Sites of TiO2 Nanorod Supported VOx Catalysts by High-Field and Fast-Spinning 51V MAS NMR

Supported VOx/TiO2-Rod catalysts were studied by 51V MAS NMR at high field using a sample spinning rate of 55 kHz. The superior spectral resolution allows for the observation of at least five vanadate species. The assignment of these vanadate species was carried out by quantum mechanical calculations of 51V NMR chemical shifts of model V-surface structures. Methanol oxidative dehydrogenation (ODH) was used to establish the correlation between the reaction rate and the various surface V-sites. It is found that monomeric V-species dominated the catalyst at low vanadium loadings with two peaks observed at about -502 and -529 ppm. V-dimers with two bridged oxygen appeare at about -555 ppm. Vanadate dimers and polyvanadates connected by one bridged oxygen atom between two adjacent V atoms resonate at about -630 ppm. A positive correlation is found between the V-dimers related to the -555 ppm peak and the ODH rate while a better correlation is obtained by including monomeric contributions. This result indicates that surface V-dimers related to the -555 ppm peak are the major active sites for ODH reaction despite mono-V species are more catalytic active but their relative ratios are decreased dramatically at high V-loadings. Furthermore, a portion of the V-species is found invisible. In particular, the level of such invisibility increases with decreased level of V-loading, suggesting the existence of paramagnetic V-species at the surface.

Environmental Molecular Sciences Laboratory↗