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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Effect of surface modification on silica supported Ti catalysts for cyclohexene oxidation with vapor-phase hydrogen peroxide

Surface modification via grafting of organic moieties on a Lewis acid catalyst (silica supported Ti catalyst, Ti-SiO 2 ) alters the activation of H 2 O 2 in vapor-phase cyclohexene epoxidation. Grafting a fluorous group (1H,1H-perfluoro-octyl) suppresses activity of Ti-SiO 2 . Conversely, grafting either a nonpolar group (octyl) or a polar aprotic group (triethylene glycol monomethyl ether) enhances rates and shifts selectivity toward trans-1,2-cyclohexanediol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Experimental and computational studies of the kinetics of the reaction of hydrogen peroxide with the amidogen radical

In this work, the pulsed-laser photolysis/laser-induced fluorescence method is used to study the kinetics of the reaction of NH 2 with H 2 O 2 to yield a second-order rate constant of (2.42 ± 0.55) × 10 –14 cm 3 molecule –1 s –1 at 412 K in 10–22 mbar of Ar bath gas. There are no prior measurements for comparison. To check this value and enable reliable extrapolation to other temperatures, we also compute thermal rate constants for this process over the temperature range 298–3000 K via multi-structural canonical variational transition-state theory with small-curvature multidimensional tunneling (MS-CVT/SCT). The CVT/SCT rate constants are derived using a dual-level direct dynamics approach utilizing single-point CCSD(T)-F12b/cc-pVQZ-F12 energies—corrected for core-valence and scalar relativistic effects—and M06-2X/MG3S geometries, gradients, and Hessians—for all stationary and non-stationary points along the reaction path. The multistructural method with torsional anharmonicity, based on a coupled torsional potential, is then employed to calculate correction factors for the rate constants, accounting for the comprehensive effects of torsional anharmonicity on the kinetics of this reaction system. The final MS-CVT/SCT rate constants are found to be in good agreement with our measurements and can be expressed in modified Arrhenius form as 2.13 × 10 –15 (T/298 K) 4.02 exp(–513 K/T) cm 3 molecule –1 s –1 over the temperature range of 298–3000 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A high-capacity cathode for rechargeable K-metal battery based on reversible superoxide-peroxide conversion

Abstract As a promising low-cost energy storage device, the development of a rechargeable potassium-ion battery (KIB) is severely hindered by the limited capacity of cathode candidates. Regarded as an attractive capacity-boosting strategy, triggering the O-related anionic redox activity has not been achieved within a sealed KIB system. Herein, in contrast to the typical gaseous open K-O2 battery (O2/KO2 redox), we originally realize the reversible superoxide/peroxide (KO2/K2O2) interconversion on a KO2-based cathode. Controlled within a sealed cell environment, the irreversible O2 evolution and electrolyte decomposition (induced by superoxide anion (O2−) formation) are effectively restrained. Rationally controlling the reversible depth-of-charge at 300 mAh/g (based on the mass of KO2), no obvious cell degradation can be observed during 900 cycles. Moreover, benefitting from electrolyte modification, the KO2-based cathode is coupled with a limited amount of K-metal anode (merely 2.5 times excess), harvesting a K-metal full-cell with high energy efficiency (∼90%) and long-term cycling stability (over 300 cycles).

25 ENERGY STORAGE↗
DOE OSTI2022

2,4–dinitroanisole transformation during advanced oxidation with ultraviolet light emitting diodes and hydrogen peroxide

This study investigated the kinetics and reaction mechanisms associated with advanced oxidation of 2,4-dinitroanisole (DNAN) with light emitting diodes (LEDs) in the UV/H2O2 process. The pseudo first-order reaction rate constants for DNAN oxidation depended on the H 2 O 2 /DNAN molar ratio and were between 0.017 and 0.026 min –1 . Hydroxyl radical scavenging was strongly implicated by the experimental results. High mass spectrophotometric chromatograms showed the presence of several by-products, including three with ecotoxicity that is greater than that of DNAN. Transformation pathways were analysed using Density Functional Theory (DFT), which helped to predict the presence of experimentally detected DNAN by-products by considering Mulliken charges. Furthermore, this study is the first to elucidate DNAN transformation mechanisms using both experimental studies and computational chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Intensity of the hydrogen peroxide v6/b/ band around 1266 cm

Laboratory spectra of the V6(b) band of H2O2 at 1266/cm have been obtained at a resolution of 0.06/cm and at temperatures ranging from 278 to 294 K. A total band intensity of 375 + or - 17 per sq cm per amagat is determined from the spectra. Special techniques to handle the H2O2 samples in a way that minimizes abundance determination errors are discussed.

Valero, F. P. J.↗
NASA NTRS1986

Concerning the electrosynthesis of hydrogen peroxide and peroxodisulfates. Section 2: Optimization of electrolysis cells using an electrolyzer for peroxodisulfuric acid as an example

The model is presented of an electrolyzer for peroxodisulfuric acid, and it is analyzed mathematically. Its application for engineering and economic optimization is investigated in detail. The mathematical analysis leads to conclusions concerning the change in position of the optimum with respect to the various target functions due to changes of the individual design-caused and economic parameters.

Schleiff, M.↗
NASA NTRS1985

An observed upper limit on stratospheric hydrogen peroxide

Observations collected by a ground-based heterodyne receiver of an emission from the 7(0.7)-6(1.5) rotational torsional transition of H2O2 at 270.610 GHz are studied. An integrated spectrometer output of the data obtained at Mauna Kea, Hawaii in late May and early June of 1983 is presented. The removal of the ozone line background profile from the data is described. With no signal detected in the output of a 256-channel filter spectrometer the calculation of an upper limit on stratospheric H2O2 is possible. The utilization of the mixing ratio profile of Sze and Ko (1984) to compute the limit of H2O2 is examined. An upper limit for H2O2 of approximately 1 x 10 to the 14th/cu cm between 30-50 km is established.

De Zafra, R. L.↗
NASA NTRS1987

Evidence for stratospheric hydrogen peroxide

A statistically significant measurement of H2O2 in the stratosphere has been obtained. The results were obtained from the 112.19/cm RQ5 branch of the torsional-rotational spectrum with a remote-sensing far-infrared Fourier transform spectrometer during the Balloon Intercomparison Campaign (BIC-2), on June 20, 1983. The concentration above the balloon gondola is unexpectedly large, corresponding to 0.68 + or - 0.21 parts per billion by volume (ppbv) at an effective altitude of 38.3 km. Below the gondola altitude the concentration of H2O2 is slightly less than expected from the model predictions at 33.2 km (0.19 + or - 0.05 ppbv) and significantly less than expected at 29.3 km (0.08 + or - 0.03 ppbv).

Chance, K. V.↗
NASA NTRS1988

Advantages of barium peroxide in the powder synthesis of perovskite superconductors

This paper compares reaction chemistry, material processing, and material characteristics for the solid state reaction using BaCO3 or BaO2 in the synthesis of perovskite superconductors. Results are presented for weight loss and X-ray diffraction, sample morphology and homogeneity as monitored by SEM and EDS, and the superconductivity critical temperature and ac susceptibility. Greater mass density, increased sample homogeneity, lower resistance, and improved reproducibility for material are found when BaO32 is used.

Hepp, A. F.↗
NASA NTRS1988

Improved synthesis of ceramic superconductors with alkaline earth peroxides - Synthesis and processing of Ba2YCu3O(7-x)

Synthesis processes for the preparation of ceramic conductors Ba2YCu3O(7-x) from BaO2 or BaCO3 in flowing O2 or N2 are described, and the characteristics of the materials produced in these processes are compared. Results of EDAX, XRD, SEM, and dc resistivity analyses demonstrated that superconducting materials made from BaO2 were more homogeneous, denser, and more metallic than materials produced from BaCO3, because of the higher reactivity of BaO2. Potential applications of this processes are discussed.

Hepp, A. F.↗