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Results for “Synthesis Design”

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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Taming the stability of Pd active phases through a compartmentalizing strategy toward nanostructured catalyst supports

The design and synthesis of robust sintering-resistant nanocatalysts for high-temperature oxidation reactions is ubiquitous in many industrial catalytic processes and still a big challenge in implementing nanostructured metal catalyst systems. Herein, we demonstrate a strategy for designing robust nanocatalysts through a sintering-resistant support via compartmentalization. Ultrafine palladium active phases can be highly dispersed and thermally stabilized by nanosheet-assembled γ-Al2O3 (NA-Al2O3) architectures. The NA-Al2O3 architectures with unique flowerlike morphologies not only efficiently suppress the lamellar aggregation and irreversible phase transformation of γ-Al2O3 nanosheets at elevated temperatures to avoid the sintering and encapsulation of metal phases, but also exhibit significant structural advantages for heterogeneous reactions, such as fast mass transport and easy access to active sites. This is a facile stabilization strategy that can be further extended to improve the thermal stability of other Al2O3-supported nanocatalysts for industrial catalytic applications, in particular for those involving high-temperature reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Structural and electronic modification of photovoltaic SnS by alloying

Emergence of a terawatt scalable photovoltaic (PV) thin film technology is currently impeded by the limited supply of relatively rare elements like In or Te, which has spurred active research in recent years on earth-abundant PV materials. Instead of searching for alternative PV materials, we approach the problem here by structural modification through alloying of a known PV material, namely, tin sulfide. Although SnS is a strong visible light absorber that is naturally p-doped, its indirect band gap reduces the open circuit voltage of SnS-based solar cells. The anisotropic crystal structure results in undesirable anisotropic transport properties. Based on the observation that the isoelectronic sulfides MgS, CaS, and SrS assume the rock-salt structure, we use ab initio calculations to explore the structure and electronic properties of metastable Sn{sub 1−x}(II){sub x}S (II = Mg, Ca, Sr) alloys, finding that the isotropic rock-salt phase is stabilized above x = 0.2–0.3, and predicting direct band gaps in the range of interest for PV applications, i.e., 0.6–1.5 eV for Ca and Sr alloying. We subsequently synthesized such Sn{sub 1−x}(Ca){sub x}S films by pulsed laser deposition, confirmed the cubic rock-salt structure, and observed optical band gaps between 1.1 and 1.3 eV. These results highlight the potential of structural modification by alloying as a route to widen the otherwise limited materials base for promising earth-abundant materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Variations of ionization potential and electron affinity as a function of surface orientation: The case of orthorhombic SnS

We investigated the dependence of absolute SnS band-edge energies on surface orientation using density functional theory and GW method for all surfaces with Miller indices $-3 ≤ h,k,l ≤ 3$ and found variations as large as 0.9 eV as a function of ($hkl$). Variations of this magnitude may affect significantly the performance of photovoltaic devices based on polycrystalline SnS thin-films and, in particular, may contribute to the relatively low measured open circuit voltage of SnS solar cells. X-ray diffraction measurements confirm that our thermally evaporated SnS films exhibit a wide distribution of different grain orientations, and the results of Kelvin force microscopy support the theoretically predicted variations of the absolute band-edge energies.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Self-Assembled Periodic Nanostructures Using Martensitic Phase Transformations

We describe a novel approach for the rational design and synthesis of self-assembled periodic nanostructures using martensitic phase transformations. We demonstrate this approach in a thin film of perovskite SrSnO 3 with reconfigurable periodic nanostructures consisting of regularly spaced regions of sharply contrasted dielectric properties. The films can be designed to have different periodicities and relative phase fractions via chemical doping or strain engineering. The dielectric contrast within a single film can be tuned using temperature and laser wavelength, effectively creating a variable photonic crystal. Our results show the realistic possibility of designing large-area self-assembled periodic structures using martensitic phase transformations with the potential of implementing "built-to-order" nanostructures for tailored optoelectronic functionalities.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

meso -Ethynyl-extended push–pull type porphyrins for near-infrared organic photodetectors

We report natural porphyrins play a key role in a range of vital functions such as oxygen transport in the bloodstream and the conversion of light to chemical energy in plants. Likewise, synthetic porphyrin derivatives can be used to detect light and convert it into an electrical current in photodiodes. The versatility of porphyrinoid chemistry allows to extend the absorptivity (and hence detectivity) to the near-infrared while maintaining good solubility, suitable electrochemical properties, and compatibility with the electron acceptor molecules required to achieve a reasonable photocurrent. Here, our efforts on the design and synthesis of novel push–pull type meso-ethynyl-extended porphyrin compounds, both of A–D–A and D–A–D type (D = donor, A = acceptor), and their evaluation in prototype near-infrared organic photodetector devices are presented. The push–pull design with strongly electron-deficient building blocks results in absorption onsets up to 1200 nm, translating in an optical gap approaching 1 eV. Both A–D–A and D–A–D small molecules show good photodetector performance, with a peak specific detectivity near 2 x 10 11 and 4 x 10 11 Jones at 1000 nm (at -2 V bias), respectively. These values are among the best reported so far for small molecule based near-infrared organic photodetectors.

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

Random Alloyed versus Intermetallic Nanoparticles: A Comparison of Electrocatalytic Performance

As synthetic methods advance for metal nanoparticles, more rigorous studies of structure–function relationships can be made. Many electrocatalytic processes depend on the size, shape, and composition of the nanocatalysts. Here, the properties and electrocatalytic behavior of random alloyed and intermetallic nanoparticles are compared. Beginning with an introduction of metallic nanoparticles for catalysis and the unique features of bimetallic compositions, the discussion transitions to case studies of nanoscale electrocatalysts where direct comparisons of alloy and intermetallic compositions are undertaken for methanol electrooxidation, formic acid electrooxidation, the oxygen reduction reaction, and the electroreduction of carbon dioxide (CO2). Design and synthesis strategies for random alloyed and intermetallic nanoparticles are discussed, with an emphasis on Pt–M and Cu–M compositions as model systems. The differences in catalytic performance between alloys and intermetallic nanoparticles are highlighted in order to provide an outlook for future electrocatalyst design.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Solid-State Synthesis of Conjugated Nanoporous Polycarbazoles

A novel solid-state synthetic approach has been developed for the generation of conjugated nanoporous polymer networks. Using mechanochemical-assisted oxidative coupling polymerization, we demonstrated a rapid and solvent-free synthesis of conjugated polycarbazoles with high porosities and promising CO 2 storage abilities. This innovative approach constitutes a new direction for the development of novel nanoporous polymer frameworks through sustainable solid-state assembly pathways, and may open up new possibilities for the rational design and synthesis of nanoporous materials for carbon capture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Synthesis of Plutonium Oxide Specimens for a Statistically Designed Nuclear Forensics Study

This report describes the synthesis of plutonium oxide (PuO 2 ) samples at a bench-scale (10 g Pu) to support nuclear forensics research. The key unit operations that were performed included dissolving the PuO 2 feed material, purifying the Pu by ion exchange, precipitating as plutonium (III) oxalate, and reconverting to PuO 2 by calcination of the oxalate compound. Seventy-six PuO 2 synthetic runs were performed in execution of a statistically designed test matrix. The process parameters varied in these synthesis runs included temperature (30 or 50 °C), the Pu concentration in the feed solution (10, 30, or 50 g Pu/L), the HNO 3 concentration in the feed solution (1, 2, or 3 M), the direction of reagent addition (direct or reverse strike), the source of oxalic acid (solid or solution), and the reagent addition rate (as fast as possible, 20, or 40 minutes). This report describes the synthesis of the 76 PuO 2 specimens. The characterization of these specimens will be described in separate reports.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2022

Dataset of solution-based inorganic materials synthesis procedures extracted from the scientific literature

The development of a materials synthesis route is usually based on heuristics and experience. A possible new approach would be to apply data-driven approaches to learn the patterns of synthesis from past experience and use them to predict the syntheses of novel materials. However, this route is impeded by the lack of a large-scale database of synthesis formulations. In this work, we applied advanced machine learning and natural language processing techniques to construct a dataset of 35,675 solution-based synthesis procedures extracted from the scientific literature. Each procedure contains essential synthesis information including the precursors and target materials, their quantities, and the synthesis actions and corresponding attributes. Every procedure is also augmented with the reaction formula. Through this work, we are making freely available the first large dataset of solution-based inorganic materials synthesis procedures.

36 MATERIALS SCIENCE↗