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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Active site densities, oxygen activation and adsorbed reactive oxygen in alcohol activation on npAu catalysts

The activation of molecular O 2 as well as the reactivity of adsorbed oxygen species is of central importance in aerobic selective oxidation chemistry on Au-based catalysts. Herein, we address the issue of O 2 activation on unsupported nanoporous gold (npAu) catalysts by applying a transient pressure technique, a temporal analysis of products (TAP) reactor, to measure the saturation coverage of atomic oxygen, its collisional dissociation probability, the activation barrier for O 2 dissociation, and the facility with which adsorbed O species activate methanol, the initial step in the catalytic cycle of esterification. The results from these experiments indicate that molecular O 2 dissociation is associated with surface silver, that the density of reactive sites is quite low, that adsorbed oxygen atoms do not spill over from the sites of activation onto the surrounding surface, and that methanol reacts quite facilely with the adsorbed oxygen atoms. In addition, the O species from O 2 dissociation exhibits reactivity for the selective oxidation of methanol but not for CO. The TAP experiments also revealed that the surface of the npAu catalyst is saturated with adsorbed O under steady state reaction conditions, at least for the pulse reaction.

catalysis (heterogeneous), mesostructured material↗
DOE OSTI2020

Mesoporous silica-encapsulated gold core–shell nanoparticles for active solvent-free benzyl alcohol oxidation

Silica-encapsulated gold core@shell nanoparticles (Au@SiO2 CSNPs) were synthesized via a bottom-up procedure and used to catalyze the selective oxidation of benzyl alcohol. The pore size, morphology, crystallinity and composition of Au@SiO2 was evaluated using non-local density functional theory, transmission electron microscopy, high-energy x-ray diffraction and inductively coupled plasma-mass spectroscopy, respectively. The nanoparticles exhibit a mesoporous shell with an average thickness of 25.5 Å which can enhance selectivity via preferential transport of the desired product (i.e., benzaldehyde) relative to larger, undesired products (i.e, benzoic acid/benzyl benzoate). GC-FID analysis revealed the addition of potassium carbonate to the solvent-free oxidation of benzyl alcohol increased conversion from 17.3 to 60.4% while decreasing selectivity from 98.7 to 75.0%. Under equivalent conditions, a bare gold nanoparticle control catalyst deposited on a silica support with a similar gold surface area took 6 times as long to reach the same conversion, achieving only 49.4% selectivity. These results suggest that the pore size distribution within the inert silica shell of Au@SiO2 CSNPs inhibits the formation of undesired products to facilitate the selective oxidation of benzaldehyde despite a basic environment, which reduces selectivity under typical conditions. The CSNPs demonstrated a much lower activation energy than the Au-SiO2 control catalyst, 37 ± 1.9 kJ/mol and 72 ± 7.1 kJ/mol, respectively. Thiele modulus analysis indicates the CSNP pore structure does not create a mass transport limitation due to the nano-scale path of diffusion through the pore structure to the active surface. The lower activation energy and mesopore distribution together suggest the Au@SiO2 catalyst demonstrates higher activity through beneficial in-pore orientation, both reducing competitive adsorption and promoting a single, lower activation energy mechanistic pathway.

benzyl alcohol oxidation, catalysis, confinement↗
DOE OSTI2015

Human γ-glutamyl transpeptidase 1: Structures of the free enzyme, inhibitor-bound tetrahedral transition states, and glutamate-bound enzyme reveal novel movement within the active site during catalysis [Human gamma-glutamyl transpeptidase: Inhibitor binding and movement within the active site]

γ-Glutamyl transpeptidase 1 (GGT1) is a cell surface, N-terminal nucleophile hydrolase that cleaves glutathione and other γ-glutamyl compounds. GGT1 expression is essential in cysteine homeostasis, and its induction has been implicated in the pathology of asthma, reperfusion injury, and cancer. In this study, we report four new crystal structures of human GGT1 (hGGT1) that show conformational changes within the active site as the enzyme progresses from the free enzyme to inhibitor-bound tetrahedral transition states and finally to the glutamate-bound structure prior to the release of this final product of the reaction. The structure of the apoenzyme shows flexibility within the active site. The serine-borate-bound hGGT1 crystal structure demonstrates that serine-borate occupies the active site of the enzyme, resulting in an enzyme-inhibitor complex that replicates the enzyme's tetrahedral intermediate/transition state. The structure of GGsTop-bound hGGT1 reveals its interactions with the enzyme and why neutral phosphonate diesters are more potent inhibitors than monoanionic phosphonates. These structures are the first structures for any eukaryotic GGT that include a molecule in the active site covalently bound to the catalytic Thr-381. The glutamate-bound structure shows the conformation of the enzyme prior to release of the final product and reveals novel information regarding the displacement of the main chain atoms that form the oxyanion hole and movement of the lid loop region when the active site is occupied. Lastly,tThese data provide new insights into the mechanism of hGGT1-catalyzed reactions and will be invaluable in the development of new classes of hGGT1 inhibitors for therapeutic use.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Interference Mitigation Technique Using Active Spaceborne Sensor Antenna in EESS (Active) and Space Research Service (Active) for Use in 500 MHz Bandwidth Near 9.6 GHz

This document presents an interference mitigation technique using the active spaceborne sensor SAR3 antenna in the Earth Exploration-Satellite Service (active) and Space Research Service (active) for use in a 500 MHz bandwidth near 9.6 GHz. The purpose of the document is present antenna designs which offer lower sidelobes and faster rolloff in the sidelobes which in turn mitigates the interference to other services from the EESS (active) and SRS (active) sensors.

wideband SAR modes↗
DOE OSTI2016

A highly active and stable IrO x /SrIrO 3 catalyst for the oxygen evolution reaction

Oxygen electrochemistry plays a key role in renewable energy technologies such as fuel cells and electrolyzers, but the slow kinetics of the oxygen evolution reaction (OER) limit the performance and commercialization of such devices. Here we report an iridium oxide/strontium iridium oxide (IrO x /SrIrO 3 ) catalyst formed during electrochemical testing by strontium leaching from surface layers of thin films of SrIrO 3 . This catalyst has demonstrated specific activity at 10 milliamps per square centimeter of oxide catalyst (OER current normalized to catalyst surface area), with only 270 to 290 millivolts of overpotential for 30 hours of continuous testing in acidic electrolyte. Density functional theory calculations suggest the formation of highly active surface layers during strontium leaching with IrO 3 or anatase IrO 2 motifs. The IrO x /SrIrO 3 catalyst outperforms known IrO x and ruthenium oxide (RuO x ) systems, the only other OER catalysts that have reasonable activity in acidic electrolyte.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

Active Control of Fan Noise: Feasibility Study: Active Fan Noise Cancellation in the NASA Lewis Active Noise Control Fan Facility - Volume 3

This report describes the Active Noise Cancellation (ANC) System designed by General Electric and tested in the NASA Lewis Research Center's (LERC) 48 inch Active Noise Control Fan (ANCF). The goal of this study is to assess the feasibility of using wall mounted secondary acoustic sources and sensors within the duct of a high bypass turbofan aircraft engine for global active noise cancellation of fan tones. The GE ANC system is based on a modal control approach. A known acoustic mode propagating in the fan duct is canceled using an array of flush-mounted compact sound sources. The canceling modal signal is generated by a modal controller. Inputs to the controller are signals from a shaft encoder and from a microphone array which senses the residual acoustic mode in the duct. The key results are that the (6,0) was completely eliminated at the 920 Hz design frequency and substantially reduced elsewhere. The total tone power was reduced 6.8 dB (out of a possible 9.8 dB). Farfield reductions of 15 dB (SPL) were obtained. The (4,0) and (4,1) modes were reduced simultaneously yielding a 15 dB PWL decrease. The results indicate that global attenuation of PWL at the target frequency was obtained in the aft quadrant using an ANC actuator and sensor system totally contained within the duct. The quality of the results depended on precise mode generation. High spillover into spurious modes generated by the ANC actuator array caused less than optimum levels of PWL reduction. The variation in spillover is believed to be due to calibration procedure, but must be confirmed in subsequent tests.

Pla, Frederic G.↗
DOE OSTI2017

Polypeptides having beta-glucosidase activity, beta-xylosidase activity, or beta-glucosidase and beta-xylosidase activity and polynucleotides encoding same

The present invention relates to isolated polypeptides having beta-glucosidase activity, beta-xylosidase activity, or beta-glucosidase and beta-xylosidase activity and isolated polynucleotides encoding the polypeptides. The invention also relates to nucleic acid constructs, vectors, and host cells comprising the polynucleotides as well as methods of producing and using the polypeptides.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Polypeptides having beta-glucosidase activity, beta-xylosidase activity, or beta-glucosidase and beta-xylosidase activity and polynucleotides encoding same

The present invention relates to isolated polypeptides having beta-glucosidase activity, beta-xylosidase activity, or beta-glucosidase and beta-xylosidase activity and isolated polynucleotides encoding the polypeptides. The invention also relates to nucleic acid constructs, vectors, and host cells comprising the polynucleotides as well as methods of producing and using the polypeptides.

Morant, Marc↗
DOE OSTI2014

Rhodium Bis(quinolinyl)benzene Complexes for Methane Activation and Functionalization

A series of rhodium (III) bis(quinolinyl)benzene (bisq x ) complexes was researched as candidates for the homogeneous partial oxidation of methane. Density functional theory (DFT) (M06 with Poisson continuum solvation) was used to investigate a variety of (bisq x ) ligand candidates involving different functional groups to determine the impact on RhIII(bisq x ) catalyzed methane functionalization. The free energy activation barriers for methane C–H activation and Rh–methyl functionalization at 298 K and 498 K were determined. DFT studies predict that the best candidate for catalytic methane functionalization is Rh III coordinated to unsubstituted bis(quinolinyl)benzene (bisq). Support is also found for the prediction that the η 2 -benzene coordination mode of (bisq x ) ligands on Rh encourages methyl group functionalization by serving as an effective leaving group for S N 2 and S R 2 attack.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗