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At least 145 records · Page 8

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NASA NTRS2019

Transparent Conducting Oxides as Cathodes in Li-O2 Batteries: A First Principles Computational Investigation

Li-O2 batteries have traditionally used carbon based electrodes (graphite, buckypaper) as the cathode of choice due toits good electrical conductivity, stability against non-aqueous electrolytes like dimethoxyethane (DME) and ease ofhandling. But, the carbon cathode also leads to formation of carbonate by-products that increase overpotentials duringcharging leading to degradation of the cathode and reduction of cyclability. Recent investigations have focused on using metal-oxides like SnO2, TiO2 as viable cathodes-alternatives in Li-O2 systems. In this paper, we investigate transparent conducting oxides (TCOs) as cathodes with focus on the interface between the TCO surfaces and the discharge product, Li2O2, in the Li-O2 battery using first principles computations.

transparent conducting oxides↗

NASA NTRSDate not supplied

Computational Approaches for Li-O2 Battery Design

Threshold energy densities for general aviation electric aircraft are 400 Wh/kg with more ambitious air vehicles having significantly higher requirements. Li-O2 batteries, with the highest theoretical capacity, are one of the few “beyond Li-ion” chemistries that might satisfy the extraordinary specific capacity as well as specific power requirements of electric aircraft. However, side reactions at interfaces, in particular at the cathode, over the charge-discharge cycles result in very short cycle-life and dramatic reduction of capacity. Addressing these issues, in addition to others, are crucial for realizing practical, high performance Li-O2 batteries. In this talk, we discuss atomistic computational work to understand and mitigate some of the issues, including those at interfaces, that affect the Li-O2 electrochemistry. To start, we discuss the deposition mechanisms, both surface and solution based, of Li2O2 and their dependence on external potential. Next, we explore molten salt electrolytes as a stable alternative to organic electrolytes and approaches taken to develop new practical molten salt eutectic mixtures. Finally, we address the issue of reactive carbon-cathodes and possible cathode-candidates that were identified throughput high-throughput computations.

Li-Air battery↗

NASA NTRS1973

H2-O2 auxiliary power unit for Space Shuttle vehicles - A progress report.

Description of a program to establish technology readiness of hydrogen-oxygen (H2-O2) auxiliary power units for use on board the Space Shuttle orbiter vehicle. Fundamental objectives include experimentally establishing an acceptable propellant flow control method, verification of combustor stability, and adequate thermal management. An initial auxiliary power unit (APU) configuration with recycled hydrogen flow has been studied and revised toward greater simplicity and scaling ease. The selected APU is a recuperated open-cycle, turbine-driven unit. Series flow of cryogenic hydrogen removes internally-generated heat and heat from the hydraulic system. The revised configuration schematic and its calculated performance are reviewed. A weight comparison is made between the shuttle baseline hydrazine and H2-O2 APU systems, showing that hydrogen-oxygen APUs have the potential of increasing the payload of the Space Shuttle.

Joyce, J. P.↗

NASA NTRS1974

NASA Lewis H2-O2 MHD program

Performance and power costs of H2-O2 combustion powered steam-MHD central power systems are estimated. Hydrogen gas is assumed to be transmitted by pipe from a remote coal gasifier into the city and converted to electricity in a steam MHD plant having an integral gaseous oxygen plant. These steam MHD systems appear to offer an attractive alternative to both in-city clean fueled conventional steam power plants and to remote coal fired power plants with underground electric transmission into the city. Status and plans are outlined for an experimental evaluation of H2-O2 combustion-driven MHD power generators at NASA Lewis Research Center.

Smith, M.↗

NASA NTRS1974

The measurement of O2 number density by absorption of Lyman alpha

Measurements of O2 number density obtained from rocket observations of the absorption profile of solar Lyman alpha (1216 A) have been compared with values derived from nearly simultaneous measurements of atmospheric density from other rocket techniques: grenades, falling sphere, and Pitot tube. All launches were from Wallops Island, Virginia. The atmospheric density derived from the absorption spectroscopy data is found to be about 20% less than that from the other techniques when a constant value of the absorption cross section of 1.0 times 10 to the minus 20th sq cm is used. The agreement is worse when the cross section is allowed to vary across the width of the solar line. The data in the altitude range 70-90 km are interpreted as showing that the effective value of the absorption cross section at Lyman alpha for O2 at 200 K and negligible pressure is about 0.8 times 10 to the minus 20th sq cm.

Smith, L. G.↗

NASA NTRS1974

NASA Lewis H2-O2 MHD program

Smith, J. M.↗

NASA NTRS1975

Production of N2O/+/ by reaction of metastable O2/+/ ions with N2

Photoionization mass spectrometry examination of the production of N2O(+) was undertaken to determine whether N2(+) or O2(+) ions are responsible for onset of N2O(+). It appears that the N2(+) ion does not contribute significantly to the production of N2O(+) in this experiment. Therefore, it is clear that excited O2(+) is responsible for the formation of N2O(+) near the appearance potential of these ions.

Ajello, J. M.↗

NASA NTRS1975

Shock tube measurements of specific reaction rates in the branched chain CH4-CO-O2 system

Growth constants, obtained by measuring the blue CO flame band emission behind incident shock waves, were obtained for two elementary bimolecular reactions involved in the oxidation of methane. Gas mixtures containing small amounts of CH4 with varying amounts of CO, O2, and in one case CO2, diluted with argon, were investigated, and exponential growth constants were derived from plots of the logarithm of observed light intensity versus gas time. The rate constant for the reaction O + CH4 yields CH3 + OH was found to be 1.9 times 10 to the 14th exp(-5900/T) cu cm per mole per sec in the range 1300-2000 K; for the reaction CH3 + O2 yields CH3O + O, the rate constant was determined to be 2.4 times 10 to the 13th exp(-14,500/T) cu cm per mole per sec in the range 1200 to 1900 K.

Brabbs, T. A.↗

NASA NTRS1976

On the reaction of N/+/ ions with O2

The reaction of atomic nitrogen ions with molecular oxygen is a major loss mechanism for N(+) ions in the ionosphere and is a source of NO(+) ions and atomic nitrogen at certain altitudes. Ion cyclotron resonance methods are used to measure the product distribution of thermal energy N(+) ions reacting with O2. Three product channels are identified with the following fractional distributions: O2(+) + N, 0.65 plus or minus 0.04; NO(+) + O, 0.31 plus or minus 0.04; O(+) + NO, 0.04 plus or minus 0.02.

Huntress, W. T., Jr.↗

NASA NTRS1976

Detection of O2 dayglow emission from Mars and the Martian ozone abundance

High-resolution spectroscopy of Mars in the vicinity of 1.27 microns has revealed the presence of emission lines of O2 which are interpreted as the result of production of O2(1 delta g) in the ultraviolet photolysis of Martian ozone. In the equatorial region of Mars, the dayglow intensity implies an ozone abundance near 0.2 microatm, which seems consistent with theoretical models which utilize the measured water-vapor abundance. A much larger ozone abundance exists in the atmosphere at high winter latitude, in agreement with direct measurement of ozone absorption performed by the Mariner spacecraft.

Noxon, J. F.↗

NASA NTRS1976

Ultraviolet stellar occultation measurement of the H2 and O2 densities near 100 km in the earth's atmosphere

Results are presented for an experimental study designed to measure the density of H2 near 100 km in the earth's atmosphere from occultation of a star, Gamma Vel, by the earth's atmosphere at several wavelengths near the H2 absorption line at 1108.128 A by a spectrometer on an orbiting astronomical observatory. Measurement of the O2 density between 95 and 123 km is also reported. Attention is focused on testing the predictions of a model of the distribution of hydrogen constituents, H, H2, H2O, CH4, OH, and H2O in the upper atmosphere related to a theory of hydrogen escape developed by Hunten and Strobel (1974) and by Liu and Donahue (1974). The measured H2 densities are found to be in good agreement with recent theoretical predictions, whereas the measured O2 density profile generally agrees with the models except for a wavelike structure in the range 104-114 km.

Atreya, S. K.↗

NASA NTRS1977

Chemiluminescent reactions of sulfur /3P2/ atoms in cryogenic matrices - S + O2 yields SO2 /a3 B1/

Results are reported for thermoluminescence studies of reactions of sulfur atoms in cryogenically deposited solid argon through in situ photolysis of OCS. Analysis of the thermoluminescence spectrum that resulted from photolysis and heating of matrices in which O2 was codeposited with an OCS/Ar mixture shows that the emitter contained oxygen derived from the added O2 and that little SO2 accumulated during photolysis. The observed absence of thermoluminescence or fluorescence in either of the allowed transitions of excited SO2 is taken as definitive evidence that ground-state sulfur atoms can insert into the oxygen molecule with effectively zero activation energy.

Long, S. R.↗

NASA NTRS1977

Observations of the O2 column density between 120 and 70 km and absorption cross section in the vicinity of H Lyman alpha

From solar spectra obtained during the re-entry of Calroc 4 the optical depth of the atmosphere in the wavelength interval 1213-1219 A has been obtained for altitudes between about 120 and 70 km. The data are consistent with the interpretation that molecular oxygen is the primary absorbing species under these conditions if the values of the O2 cross section in the 1216.2- to 1217.2-A region are approximately those of Ogawa (1968) and the O2 column densities in the 80-km region are approximately those derived from the 8-0 and 11-0 Schumann-Runge bands observed during the same flight.

Prinz, D. K.↗

NASA NTRS1977

Review of the absorption spectra of solid O2 and N2 as they relate to contamination of a cooled infrared telescope

During contamination studies for the liquid helium cooled shuttle infrared telescope facility, a literature search was conducted to determine the absorption spectra of the solid state of homonuclear molecules of O2 and N2, and ascertain what laboratory measurements of the solid have been made in the infrared. With the inclusion of one unpublished spectrum, the absorption spectrum of the solid oxygen molecule has been thoroughly studied from visible to millimeter wavelengths. Only two lines appear in the solid that do not also appear in the gas or liquid. A similar result is implied for the solid nitrogen molecule because it also is homonuclear. The observed infrared absorption lines result from lattice modes of the alpha phase of the solid, and disappear at the warmer temperatures of the beta, gamma, and liquid phases. They are not observed from polycrystalline forms of O2, while strong scattering is. Scattering, rather than absorption, is considered to be the principal natural contamination problem for cooled infrared telescopes in low earth orbit.

Smith, S. M.↗

NASA NTRS1978

Calculated rate constants for the reaction ClO + O yields Cl + O2 between 220 and 1000 deg K

Classical trajectory calculations are presented for the reaction ClO + O yields Cl + O2, a reaction which is an important step in the chlorine-catalyzed destruction of ozone which is thought to occur in the 220 and 1000 K. The calculated rate constant is 4.36 x 10 to the minus 11th power exp (-191/T)cu cm molecule (-1)s(-1) and its value at 300 K is 2.3 plus or minus 10 to the 11th power cu cm molecule (-1)s(-1), about a factor of 2 lower than recent experimental data. The empirical potential energy surface used in the calculations was constructed to fit experimental data for ClO, O2 and ClOO molecules. Other important features of this potential surface, such as the barrier to reaction, were varied systematically and calculations were performed for a range of conditions to determine the best theoretical rate constants. Results demonstrate the utility of classical trajectory methods for determining activation energies and other kinetic data for important atmospheric reactions.

Jaffee, R. L.↗

NASA NTRS1978

The reaction of N/2D/ with O2 as a source of O/1D/ atoms in aurorae

The source of O(1D) atoms in the auroral ionosphere is investigated using sounding rocket data. Previously, it has been shown that the conventional sources of O(1D) atoms in the aurora, dissociative recombination of O2(plus) and electron impact excitation of atomic oxygen, fail to explain the measured 6300 A volume emission rate profile. It is suggested that the atom-atom interchange reaction of N(2D) with O2 can be the major source of auroral 6300 A emission if O(1D) is created with high efficiency.

Rusch, D. W.↗

NASA NTRS1979

The effect of energetically produced O2/+/ on the ion temperatures of the Martian thermosphere

The heating rates and ion temperatures of the Martian thermosphere resulting from the thermalization of the energetic O2(+) ions produced by the reactions of the solar ionization products CO2(+) and O(+) with neutral particles are calculated and the effects of small magnetic fields on the ion thermal balance are investigated. The energy transfer and transport of energetic ions is modelled by solving the continuity equation for the ions over a series of finite energy cells yielding the equilibrium densities as a function of energy and altitude. Particles which are able to proceed upwards without collisions are dealt with separately from the continuity equation. It is shown that the thermalization of the energetic O2(+) ions can greatly increase ion temperatures above 200 km compared to those calculated for only ambient electron heating. Current solar wind interaction models predict that small horizontal magnetic fields act to restrict the ion thermal conductivity and to increase upper altitude ion temperatures. The combined effects of these processes provide a partial agreement with measurements made by Viking 1.

Rohrbaugh, R. P.↗

NASA NTRS1979

An experimental and theoretical study of the mean diurnal variation of O/+/, NO/+/, O2/+/, and N2/+/ ions in the mid-latitude F1 layer of the ionosphere

A theoretical model of the diurnal variations in the compositions of the ions O(+), NO(+), O2(+) and N2(+) in the midlatitude F1 layer is presented and compared with measurements made by AE-C. The theoretical model includes the rate coefficients and branching ratios for the dissociative recombination of NO(+), O2(+) and N2(+) with electrons and the ion-atom interchanges of O(+) with N2 and N2(+) with O. Input parameters to the model comprise measurements of ion and electron temperatures, neutral atmosphere composition, the solar EUV flux and the photoelectron spectrum. In general, model calculations are found to agree with satellite measurements, confirming the major ion sources and sinks of the photochemical model, which has an accuracy of + or - 60%.

Torr, D. G.↗