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Results for “substrate interactions”

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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Facile Synthesis of Boron-Doped rGO as Cathode Material for High Energy Li–O 2 Batteries

To improve the electrochemical performance of the high energy Li–O2 batteries, it is important to design and construct a suitable and effective oxygen-breathing cathode. Herein, a three-dimensional (3D) porous boron-doped reduction graphite oxide (B-rGO) material with a hierarchical structure has been prepared by a facile freeze-drying method. In this design, boric acid as the boron source helps to form the 3D porous structure, owing to its cross-linking and pore-forming function. This architecture facilitates the rapid oxygen diffusion and electrolyte penetration in the electrode. Meanwhile, the boron–oxygen functional groups linking to the carbon surface or edge serve as additional reaction sites to activate the ORR process. It is vital that boron atoms have been doped into the carbon lattices to greatly activate the electrons in the carbon π system, which is beneficial for fast charge under large current densities. Density functional theory calculation demonstrates that B-rGO exhibits much stronger interactions with Li5O6 clusters, so that B-rGO more effectively activates Li–O bonds to decompose Li2O2 during charge than rGO does. With B-rGO as a catalytic substrate, the Li–O2 battery achieves a high discharge capacity and excellent rate capability. Moreover, catalysts could be added into the B-rGO substrate to further lower the overpotential and enhance the cycling performance in future.

Wu, Feng↗
DOE OSTI2020

Structural, electronic, and magnetic properties of Ni nanoparticles supported on the TiC(001) surface

Metals supported on transition metal carbides are known to exhibit good catalytic activity and selectivity, which is interpreted in terms of electron polarization induced by the support. In the present work we go one step further and investigate the effect that a titanium carbide (TiC) support has on the structural, electronic, and magnetic properties of a series of Ni nanoparticles of increasing size exhibiting a two- or three-dimensional morphology. Furthermore, the obtained results show that three-dimensional nanoparticles are more stable and easier to form than their homologous two-dimensional counterparts. Also, comparison to previous results indicates that, when used as the support, transition metal carbides have a marked different chemical activity with respect to oxides. The analysis of the magnetic moments of the supported nanoparticles evidences a considerable quenching of the magnetic moment that affects mainly the Ni atoms in close contact with the TiC substrate indicating that these atoms are likely to be responsible for the catalytic activity reported for these systems. Overall, the analysis of the electronic structure reveals the existence of chemical interactions between the Ni nanoparticles and the TiC support, even if the net charge transfer between both systems is negligible.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The role of substrate on stabilizing new phases of two-dimensional tin

In this work, we investigate the role of substrates in determining the morphologies and electronic structures of two-dimensional (2D) Sn. Here, we use Ir(111) and 2D hexagonal boron nitride (h-BN) predeposited on Ir(111) as substrates. The latter contains Moiré patterns with varying binding strength between h-BN and metal. Using scanning tunneling microscopy and first-principles calculations, we reveal the distinct morphologies of 2D Sn on different substrates. Of particular interest, we discover a new √7 × √7 Sn phase, originating from the local charge transfer with metal beneath the “decoupling” h-BN monolayer at the strongly interacting Moiré region. To the best of our knowledge, this work demonstrates, for the first time via combined experimental and theoretical approach, that new 2D Sn phases can be achieved using Moiré patterns on h-BN/metal. This finding should be instrumental in the development of 2D-based topological materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mechanism for Anomalous Hall Ferromagnetism in Twisted Bilayer Graphene

Motivated by the recent observation of an anomalous Hall effect in twisted bilayer graphene, here we use a lowest Landau level model to understand the origin of the underlying symmetry-broken correlated state. This effective model is rooted in the occurrence of Chern bands which arise due to the coupling between the graphene device and its encapsulating substrate. Our model exhibits a phase transition from a spin-valley polarized insulator to a partial or fully valley unpolarized metal as the bandwidth is increased relative to the interaction strength, consistent with experimental observations. In sharp contrast to standard quantum Hall ferromagnetism, the Chern number structure of the flat bands precludes an instability to an intervalley coherent phase, but allows for an excitonic vortex lattice at large interaction anisotropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data

Metal oxide/water interfaces play a crucial role in many electrochemical and photocatalytic processes, such as photoelectrochemical water splitting, the creation of fuel from sunlight, and electrochemical CO 2 reduction. First-principles electronic structure calculations can reveal unique insights into these processes, such as the role of the alignment of the oxide electronic energy levels with those of liquid water. An essential prerequisite for the success of such calculations is the ability to predict accurate structural models of these interfaces, which in turn requires careful experimental validation. Here we report a general, quantitative validation protocol for first-principles molecular dynamics simulations of oxide/aqueous interfaces. The approach makes direct comparisons of interfacial x-ray reflectivity (XR) signals from experimental measurements and those obtained from ab initio simulations with semilocal and van der Waals functionals. The protocol is demonstrated here for the case of the Al 2 O 3 (001)/water interface, one of the simplest oxide/water interfaces. We discuss the technical requirements needed for validation, including the choice of the density functional, the simulation cell size, and the optimal choice of the thermodynamic ensemble. Our results establish a general paradigm for the validation of structural models and interactions at solid/water interfaces derived from first-principles simulations. Furthermore, while there is qualitative agreement between the simulated structures and the experimental best-fit structure, direct comparisons of simulated and measured XR intensities show quantitative discrepancies that derive from both bulk regions (i.e., alumina and water) as well as the interfacial region, highlighting the need for accurate density functionals to properly describe interfacial interactions. Our results show that XR data are sensitive not only to the atomic structure (i.e., the atom locations) but also to the electron-density distributions in both the substrate and at the interface.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Dissecting the functional significance of non-catalytic carbohydrate binding modules in the deconstruction of plant cell walls

The project seeks to investigate the mechanism by which CBMs potentiate the activity of glycoside hydrolases against complete plant cell walls. The project is based on the hypothesis that the wide range of CBMs present in bacterial enzymes maximize the potential target substrates by directing the cognate enzymes not only to different regions of a specific plant cell wall, but also increases the range of plant cell walls that can be degraded. In addition to maximizing substrate access, it was also proposed that CBMs can target specific subsets of hydrolases with complementary activities to the same region of the plant cell wall, thereby maximizing the synergistic interactions between these enzymes. This synergy is based on the premise that the hydrolysis of a specific polysaccharide will increase the access of closely associated polymers to enzyme attack. In addition, it is unclear whether the catalytic module and appended CBM of modular enzymes have evolved unique complementary activities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

Effects of the LDEF orbital environment on the reflectance of optical mirror materials

Specimens of eight different optical mirror materials were flown in low earth orbit as part of the Long Duration Exposure Facility (LDEF) manifest to determine their ability to withstand exposure to the residual atomic oxygen and other environmental effects at those altitudes. Optical thin films of aluminum, gold, iridium, osmium, platinum, magnesium fluoride-overcoated aluminum and reactively deposited, silicon monoxide-protected aluminum, all of which were vacuum deposited on polished fused silica substrates, were included as part of Experiment S0010, Exposure of Spacecraft Coatings. Two specimens of polished, chemical vapor deposited (CVD) silicon carbide were installed in sites available in Experiment A0114, Interaction of Atomic Oxygen with Solid Surfaces at Orbital Altitudes, which included trays in two of the spacecraft bays, one on the leading edge and the other on the trailing edge. One of the silicon carbide samples was located in each of these trays. This paper will compare specular reflectance data from the preflight and postflight measurements made on each of these samples and attempt to explain the changes in light of the specific environments to which the experiments were exposed.

Herzig, Howard↗
DOE OSTI2010

Interaction between Non-Heme Iron of Lipoxygenases and Cumene Hydroperoxide: Basis for Enzyme Activation, Inactivation, and Inhibition

Lipoxygenase catalysis depends in a critical fashion on the redox properties of a unique mononuclear non-heme iron cofactor. The isolated enzyme contains predominantly, if not exclusively, iron(II), but the catalytically active form of the enzyme has iron(III). The activating oxidation of the iron takes place in a reaction with the hydroperoxide product of the catalyzed reaction. In a second peroxide-dependent process, lipoxygenases are also inactivated. To examine the redox activation/inactivation dichotomy in lipoxygenase chemistry, the interaction between lipoxygenase-1 (and -3) and cumene hydroperoxide was investigated. Cumene hydroperoxide was a reversible inhibitor of the reaction catalyzed by lipoxygenase-1 under standard assay conditions at high substrate concentrations. Reconciliation of the data with the currently held kinetic mechanism requires simultaneous binding of substrate and peroxide. The enzyme also was both oxidized and largely inactivated in a reaction with the peroxide in the absence of substrate. The consequences of this reaction for the enzyme included the hydroxylation at C{beta} of two amino acid side chains in the vicinity of the cofactor, Trp and Leu. The modifications were identified by mass spectrometry and X-ray crystallography. The peroxide-induced oxidation of iron was also accompanied by a subtle rearrangement in the coordination sphere of the non-heme iron atom. Since the enzyme retains catalytic activity, albeit diminished, after treatment with cumene hydroperoxide, the structure of the iron site may reflect the catalytically relevant form of the cofactor.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

The C-terminus of ubiquitin plays a critical role in deamidase Lpg2148 recognition

Highlights: • Docking of Lpg2148/ub∆c model provides a clue that the C-terminus of ubiquitin plays a vital role in interaction. • The Leu71 in C-terminus of ubiquitin is necessary for interaction and His68 is important in deamidation. • The Val33 of Lpg2148 plays a vital role in the interaction and is limited by the length of the C-terminus of ubiquitin. By bearing a papain-like core structure and a cysteine-based catalytic triad, deamidase can convert glutamine to glutamic acid or asparagine to aspartic acid to modify the functions of host target proteins resulting in the blocking of eukaryotic host cell function. Legionella pneumophila effector Lpg2148 (MvcA) is a deamidase, a structural homolog of cycle inhibiting factor (Cif) effectors. Lpg2148 and Cif effectors are functionally diverse, with Lpg2148 only catalyzing ubiquitin but not NEDD8. However, a detailed understanding of substrate specificity is still missing. Here, we resolved the crystal structure of Lpg2148 at 2.5 Å resolution and obtained rigid-body modeling of Lpg2148 with C-terminus deleted ubiquitin (1–68) (ubΔc) complex using HADDOCK, which shows that the C-terminus of ubiquitin is flexible in recognition. We also conducted the truncated analysis to demonstrate that Leu71 of ubiquitin is necessary for its interaction with Lpg2148. Moreover, Val33 of Lpg2148 at the edge of a channel plays a vital role in the interaction and is limited by the length of the C-terminus of ubiquitin, which may help to explain the selectivity of ubiquitin over NEDD8. In summary, these results enrich our knowledge of substrate recognition of deamidase.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Features of the Initial Stage of the Heteroepitaxy of Silicon Layers on Germanium When Grown from Silicon Hydrides

Data on the dependence of the growth rate of Si layers deposited onto Ge(111) by the hydride method on their thickness at the initial heteroepitaxy stage are reported. The effect of a Ge substrate within ten grown silicon single layers on the Si-film growth rate is demonstrated. Based on the data obtained, the kinetic coefficients responsible for the rate of the main physicochemical processes related to the interaction of hydride molecular beams with the growth surface are calculated. An analysis of the capture probability and rates of pyrolysis of the adsorbed Si(Ge) hydride molecules on the pure Ge(Si) surfaces reveals the dependence of their behavior on the growing-layer thickness. Comparison of the results obtained during Si-layer growth on Ge shows that the pure germanium surface has higher adsorption and catalytic abilities with respect to silane molecules than the pure Si surface. The unstrained pure Si surface has higher adsorption and catalytic characteristics with respect to Ge-hydride molecules.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Roll-to-Roll Advanced Materials Manufacturing DOE Laboratory Collaboration (FY2020 Final Report)

R2R processing is used to manufacture a wide range of products for various applications which span many industrial business sectors. The overall R2R methodology has been in use for decades and this continuous technique traditionally involves deposition of material(s) onto moving webs, carriers or other continuous belt-fed or conveyor-based processes that enable successive steps to build a final version which serves to support the deposited materials. Established methods that typify R2R processing include tape casting, silk-screen printing, reel-to-reel vacuum deposition/coating, and R2R lithography. Products supported by R2R manufacturing include micro-electronics, electro-chromic window films, PVs, fuel cells for energy conversion, battery electrodes for energy storage, and barrier and membrane materials. Due to innovation in materials and process equipment, high-quality yet very low-cost multilayer technologies have the potential to be manufactured on a very cost-competitive basis. To move energy-related products from high-cost niche applications to the commercial sector, the means must be available to enable manufacture of these products in a cost-competitive manner that is affordable. Fortunately, products such as fuel cells, thin- and mid-film PVs, batteries, electrochromic and piezoelectric films, water separation membranes, and other energy saving technologies readily lend themselves to manufacture using R2R approaches. However, more early-stage research is needed to solve the challenge of linking the materials (particles, polymers, solvents, additives) used in ink and slurry formulations and the coating and drying processes to the ultimate performance of the final R2R product, especially for a process that uses multiple layers of deposition to achieve the end product. To solve the problems associated with these challenges, the R2R Collaboration is executing a research program with outcomes that will ultimately link modeling, processing, metrology and defect detection tools, thereby directly relating the properties of constituent particles and processing conditions to the performance of final devices. This collaborative approach was designed to foster identification and development of materials and processes related to R2R for clean-energy materials development. Using computational and experimental capabilities by acknowledged subject matter experts within the supported National Laboratory system, this project leverages the capabilities and expertise at each of five National Laboratories to further the development of multilayer technologies that will enable high-volume, cost-competitive platforms. A typical R2R process has three steps: (1) mixing of particles and various constituents in a slurry, (2) coating of the ink/slurry mixture on a substrate, and (3) drying/curing and processing of the coating. Final performance of devices made via R2R processes is dependent on the active materials (e.g., electrochemical particles in battery or fuel cell electrodes) and the device structure that stems from the governing component interactions within the various steps. However, a fundamental understanding of the underlying mechanisms and phenomena is still lacking, which is why industrial-scale R2R process development and manufacturing is still largely empirical in nature. The FY 2019 through FY 2021 program addresses aspects of the following two targets from the AMO Multi-Year Program Plan: (1) Target 8.1 Develop technologies to reduce the cost per manufactured throughput of continuous R2R manufacturing processes. (A) Increasing throughput of R2R processes by 5 times for batteries (to 50 square feet per minute (50 ft 2 /min)) and capacitors and 10 times for printed electronics and the manufacture of other substrates and MEs used in support of these products. (B) Developing resolution capabilities to enable registration and alignment that will detect, align, and co-deposit multiple layers of coatings and print < 1-micron (1 µm) features using continuous process scalable for commercial production. (C) Developing scalable and reliable R2R processes for solution deposition of ultra-thin (<10 nm) films for active and passive materials. (D) Develop in-line multilayer coating technology on thin films with yields greater than 95%. (2) Target 8.2 Develop in-line instrumentation tools that will evaluate the quality of single and multilayer materials in-process. (A) Developing in-line QC technologies and methodologies for real-time identification of defects and expected product properties “in-use/application” during continuous processing at all size-scales with a focus on the “micro” and “nano” scale traces, lines, and devices, i.e., <1 μm at 300 ft./min for R2R processing in air and <10 nm at 20 ft./min for vacuum (B) Developing technologies to increase the measurement frequency of surface rheology without significant cost increases with a goal of a 10-nanometer in-line profilometry at a production rate of 100,000 square millimeters per minute (100,000 mm 2 /min).

42 ENGINEERING↗
DOE OSTI2013

Layer-by-layer shuttered molecular-beam epitaxial growth of superconducting Sr{sub 1-x}La{sub x}CuO{sub 2} thin films

Superconducting Sr{sub 1-x}La{sub x}CuO{sub 2} thin films have been grown on GdScO{sub 3} substrates by reflection high-energy electron diffraction calibrated layer-by-layer molecular-beam epitaxy. X-ray diffraction analysis has confirmed the infinite layer structure after an in situ vacuum annealing step. In situ photoemission spectroscopy indicates that the vacuum annealing step employed immediately after film growth to achieve superconducting films results in oxygen loss from the films. The superconducting critical temperature depends on the La content x, with the highest value obtained for x{approx}0.10. Resistivity as a function of temperature {rho}(T) curves of optimally doped samples show a T{sup 2} temperature dependence characteristic of a scattering process where electron-electron interactions dominate.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Anisotropic orbital occupation and Jahn-Teller distortion of orthorhombic YMnO{sub 3} epitaxial films: A combined experimental and theoretical study on polarization-dependent x-ray absorption spectroscopy

The b-axis oriented orthorhombic YMnO{sub 3} (o-YMnO{sub 3}) epitaxial films on a YAlO{sub 3} (010) substrate were fabricated with pulsed-laser deposition. The anisotropic orbital occupation and Jahn-Teller (JT) distortion of an o-YMnO{sub 3} film were investigated with polarization-dependent x-ray absorption spectra and configuration-interaction multiplet-cluster calculations. A significant energy difference, ∼3.8 eV, for the main white line along E//b and E//a in polarization-dependent Mn K-edge spectra of o-YMnO{sub 3} indicates an extraordinary JT distortion and significant anisotropic Mn–O bonding within the ab plane in the o-YMnO{sub 3} film. Most importantly, although the orbital occupation of 3d electrons in o-YMnO{sub 3} films is almost the same as that in single crystalline o-DyMnO{sub 3}, the JT distortion of o-YMnO{sub 3} films is larger than that of single crystalline o-DyMnO{sub 3}, deduced from the multiplet calculations. We speculate that this JT distortion predominantly contributes to the origin of the cycloidal spin deformation in bulk o-YMnO{sub 3}, because of a suppressed nearest-neighbor superexchange interaction and an enhanced next-nearest-neighbor superexchange interaction. These complementary results provide insight into the origin of the E-type magnetic configuration of o-YMnO{sub 3}.

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

Epitaxial growth of In{sub x}Ga{sub 1-x}N alloy films on sapphire and silicon by reactive co-sputtering of GaAs and indium

In{sub x}Ga{sub 1-x}N alloy films (0.2<x<0.5) were epitaxially grown on c-cut sapphire and Si (100) substrates by reactive co-sputtering of GaAs and indium with 100% nitrogen at a substrate temperature of 600 °C. X-ray diffraction studies show the formation of completely c-axis oriented, single phase alloy films over the studied range of composition. The crystallite size along the growth direction and surface morphology of alloy films, particularly those with higher indium fraction exhibit substantial improvement on Si (100) substrate, compared to the c-cut sapphire substrate. The electrical resistivity decreases monotonously with increase in indium fraction and the alloy films on Si (100) show substantially higher mobility, compared to those on sapphire. These features are attributed to superior crystallinity of alloy films on Si (100), which possibly arise from the formation of interfacial hexagonal α-Si{sub 3}N{sub 4}, owing to the interaction of nitrogen plasma with Si surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Multimeric Assembly and Biochemical Characterization of the Trax-translin Endonuclease complex

Trax-translin heteromers, also known as C3PO, have been proposed to activate the RNA-induced silencing complex (RISC) by facilitating endonucleolytic cleavage of the siRNA passenger strand. We report on the crystal structure of hexameric Drosophila C3PO formed by truncated translin and Trax, along with electron microscopic and mass spectrometric studies on octameric C3PO formed by full-length translin and Trax. Our studies establish that Trax adopts the translin fold, possesses catalytic centers essential for C3PO's endoRNase activity and interacts extensively with translin to form an octameric assembly. The catalytic pockets of Trax subunits are located within the interior chamber of the octameric scaffold. Truncated C3PO, like full-length C3PO, shows endoRNase activity that leaves 3'-hydroxyl-cleaved ends. We have measured the catalytic activity of C3PO and shown it to cleave almost stoichiometric amounts of substrate per second.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Self-Assembly of Synthetic Metabolons through Synthetic Protein Scaffolds: One-Step Purification, Co-immobilization, and Substrate Channeling

One-step purification of a multi-enzyme complex was developed based on a mixture of cell extracts containing three dockerin-containing enzymes and one family 3 cellulose-binding module (CBM3)-containing scaffoldin through high-affinity adsorption on low-cost solid regenerated amorphous cellulose (RAC). The three-enzyme complex, called synthetic metabolon, was self-assembled through the high-affinity interaction between the dockerin in each enzyme and three cohesins in the synthetic scaffoldin. The metabolons were either immobilized on the external surface of RAC or free when the scaffoldin contained an intein between the CBM3 and three cohesins. The immobilized and free metabolons containing triosephosphate isomerase, aldolase, and fructose 1,6-biphosphatase exhibited initial reaction rates 48 and 38 times, respectively, that of the non-complexed three-enzyme mixture at the same enzyme loading. Such reaction rate enhancements indicated strong substrate channeling among synthetic metabolons due to the close spatial organization among cascade enzymes. These results suggested that the construction of synthetic metabolons by using cohesins, dockerins, and cellulose-binding modules from cellulosomes not only decreased protein purification labor and cost for in vitro synthetic biology projects but also accelerated reaction rates by 1 order of magnitude compared to non-complexed enzymes. Synthetic metabolons would be an important biocatalytic module for in vitro and in vivo synthetic biology projects.

You, C↗
DOE OSTI2015

Experimental and computing strategies in advanced material characterization problems

The mechanical characterization of materials relies more and more often on sophisticated experimental methods that permit to acquire a large amount of data and, contemporarily, to reduce the invasiveness of the tests. This evolution accompanies the growing demand of non-destructive diagnostic tools that assess the safety level of components in use in structures and infrastructures, for instance in the strategic energy sector. Advanced material systems and properties that are not amenable to traditional techniques, for instance thin layered structures and their adhesion on the relevant substrates, can be also characterized by means of combined experimental-numerical tools elaborating data acquired by full-field measurement techniques. In this context, parameter identification procedures involve the repeated simulation of the laboratory or in situ tests by sophisticated and usually expensive non-linear analyses while, in some situation, reliable and accurate results would be required in real time. The effectiveness and the filtering capabilities of reduced models based on decomposition and interpolation techniques can be profitably used to meet these conflicting requirements. This communication intends to summarize some results recently achieved in this field by the author and her co-workers. The aim is to foster further interaction between engineering and mathematical communities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Silver nano particle formation on Ar plasma - treated cinnamyl alcohol

Metastable induced electron spectroscopy, ultraviolet photoelectron spectroscopy, X-ray photoelectron spectroscopy, and atomic force microscopy are employed to study the adsorption of silver on cinnamyl alcohol films prepared on Au(111) substrates by thermal evaporation. Additionally, the impact of an Ar atmosphere dielectric barrier discharge plasma applied to the cinnamyl alcohol film preliminary to the Ag adsorption is investigated. In both cases silver nano particles with an average diameter of 9 nm are formed. These particles do not interact chemically with the underlying cinnamyl alcohol film. We do not find any influence of the preliminary Ar plasma-treatment on the adsorption behavior at all.

36 MATERIALS SCIENCE↗