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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 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Rate and Selectivity Control in Thioether and Alkene Oxidation with H 2 O 2 over Phosphonate-Modified Niobium(V)-Silica Catalysts

Supported metal oxide catalysts are versatile materials for liquid-phase oxidations, including alkene epoxidation and thioether sulfoxidation with H2O2. Periodic trends in H2O2 activation was recently demonstrated for alkene epoxidation, highlighting Nb-SiO2 as a more active and selective catalyst than Ti-SiO2. Three representative catalysts are studied consisting of NbV, TiIV, and ZrIV on silica, each made through a molecular precursor approach that yields highly dispersed oxide sites, for thioanisole oxidation by H2O2. Initial rates trend Nb>Ti>>Zr, as for epoxidation, and Nb outperforms Ti for a number of other thioethers. In contrast, selectivity to sulfoxide vs. sulfone trends Ti>Nb>>Zr at all conversions. Modifying the Nb-SiO2 catalyst with phenylphosphonic acid does not completely remove sulfoxidation reactivity, as it did for photooxidation and epoxidation, and results in an unusual material active for sulfoxidation but neither epoxidation nor overoxidation to the sulfone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Control of Thickness and Chemical Properties of Atomic Layer Deposition Overcoats for Stabilizing Cu/γ-Al 2 O 3 Catalysts

Whereas sintering and leaching of copper nanoparticles during liquid-phase catalytic processing can be prevented by using atomic layer deposition (ALD) to overcoat the nanoparticles with AlOx, this acidic overcoat leads to reversible deactivation of the catalyst by resinification and blocking of the pores within the overcoat during hydrogenation of furfural. We demonstrate that decreasing the overcoat thickness from 45 to 5 ALD cycles is an effective method to increase the rate per gram of catalyst and to decrease the rate of deactivation for catalysts pretreated at 673 K, and a fully regenerable copper catalyst can be produced with only five ALD cycles of AlOx. Moreover, although an overcoat of MgOx does not lead to stabilization of copper nanoparticles against sintering and leaching during liquid-phase hydrogenation reactions, the AlOx overcoat can be chemically modified to decrease acidity and deactivation through the addition of MgOx, while maintaining stability of the copper nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Optimizing the self-assembly of conjugated polymers and small molecules through structurally programmed non-covalent control

Organic conjugated polymers and oligomers are key electronic materials for applications such as transistors, photovoltaics, and light emitting devices due to their potential for solution processability, mechanical flexibility, and precise structure-based tuning compared to inorganic materials. In dilute environments, the optoelectronic properties of conjugated polymers are largely governed by their constitutional structure and, to a lesser degree, their solution-state intramolecular configuration. In the solid state, intramolecular conformation and intermolecular electronic coupling impact these properties substantially, especially in relation to device performance. Therefore, an increasingly important area of research concerning conjugated materials is developing design strategies aimed at optimizing the solid-state packing for electronic applications. Programming solid-state packing arrangements through discrete non-covalent interactions is an emerging strategy within the context of conjugated polymers. This review focuses on the use of the two most prevalent discrete and directional interactions used to dictate the self-assembly of conjugated polymers and oligomers—hydrogen bonds and chalcogen bonds. Further, we also discuss how these design motifs can imbue conjugated materials with appealing physical properties while simultaneously retaining or improving electronic capabilities.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Ultrafast study of phonon transport in isotopically controlled semiconductor nanostructures: Phonons in isotopically controlled multilayers

Isotopically modulated silicon and germanium multilayers are analyzed by means of femtosecond spectroscopy and pulsed X-ray scattering for determining thermal conductivity and phonon modes. Isotopic modulation decreases thermal conductivity stronger than expected from a band bending model in the coherent phonon transport regime, in particular for silicon. Femtosecond spectroscopy and X-ray scattering resolve zone-folded vibration modes, which are located at the edge of the new, smaller Brillouin zone due to the multilayer periodicity. These modes can contribute to the reduction of thermal conductivity by Umklapp processes within the zone-folded mini-bands. Color-coded increase in ultrafast X-ray scattering in vicinity to the mini-zone boundary of a germanium multilayer.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Environmental Controls on the Activity of Aquifer Microbial Communities in the 300 Area of the Hanford Site

Aquifer microbes in the 300 Area of the Hanford Site in southeastern Washington State, USA are periodically exposed to U(VI) concentrations that can range up to 10 μM in small sediment fractures. Assays of 35 H-leucine incorporation indicated that both sediment-associated and planktonic microbes were metabolically active, and that organic C was growth-limiting in the sediments. Although bacteria suspended in native groundwater retained high activity when exposed to 100 μM U(VI), they were inhibited by U(VI) < 1 μM in synthetic groundwater that lacked added bicarbonate. Chemical speciation modeling suggested that positively-charged species and particularly (UO2)3(OH)5+ rose in concentration as more U(VI) was added to synthetic groundwater, but that carbonate complexes dominated U(VI) speciation in natural groundwater. U toxicity was relieved when increasing amounts of bicarbonate were added to synthetic groundwater containing 4.5 μM U(VI). Pertechnetate, an oxyanion that is another contaminant of concern at the Hanford Site, was not toxic to groundwater microbes at concentrations up to 125 μM.

hanford site↗
DOE OSTI2015

Valuing the Ozone-Related Health Benefits of Methane Emission Controls

Methane is a greenhouse gas that oxidizes to form ground-level ozone, itself a greenhouse gas and a health-harmful air pollutant. Reducing methane emissions will both slow anthropogenic climate change and reduce ozone-related mortality. We estimate the benefits of reducing methane emissions anywhere in the world for ozone-related premature mortality globally and for eight geographic regions. Our methods are consistent with those used by the U.S. Government to estimate the Social Cost of Carbon (SCC). We find that the global short- and long-term premature mortality benefits due to reduced ozone production from methane mitigation are (2011)$790 and $1775 per tonne methane, respectively. These correspond to approximately 70% and 150% of the valuation of methane’s global climate impacts using the SCC after extrapolating from carbon dioxide to methane using Global Warming Potential (GWP) estimates. Results are most sensitive to the choice of VSL and increase for emission years further in the future. Regionally, most of the global mortality benefits accrue in Asia, but 10% accrue in the United States. This methodology can be used to assess the benefits of methane emission reductions anywhere in the world, including those achieved by national and multinational policies.

54 ENVIRONMENTAL SCIENCES↗