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All sources NASA NTRS DOE OSTI

DOE OSTI2021

Spectroscopic insight into carbon speciation and removal on a Cu/BEA catalyst during renewable high-octane hydrocarbon synthesis

Conversion of methanol and dimethyl ether (DME) to high-octane gasoline catalyzed by beta zeolite (BEA) provides an opportunity for the production of high-quality fuels from renewable carbon sources (e.g., gasified biomass). Recent research demonstrated that a Cu-modified BEA zeolite catalyst (Cu/BEA) offered advantages over the unmodified BEA catalyst due to multifunctional Cu species that enabled incorporation of co-fed H2, reactivation of light alkanes, and reduction of products from the aromatic hydrocarbon pool. The shift in hydrocarbon pool chemistry has the potential to influence the identity and relative composition of surface carbon species that are often linked to deactivation. A detailed understanding of these carbon species is important to develop an effective and efficient regeneration procedure that can enable the transition from fundamental catalyst development to commercial application. Here, we applied complementary ex situ and in situ characterization techniques to compare the structures of surface carbon species on post-reaction Cu/BEA and unmodified BEA catalysts. Both catalysts contained acyclic and aromatic hydrocarbons along with graphitic carbon species. However, the post-reaction Cu/BEA catalyst had a lower polycyclic aromatic content, and further, the graphitic species were more hydrogenated and defective. It was also found that the presence of Cu promoted carbon removal at lower temperatures than for unmodified BEA through activation of O2 by Cu oxide during thermal oxidation. The fundamental insight into the composition of surface carbon species enabled the design of an effective and efficient regeneration strategy for the DME homologation reaction over Cu/BEA, resulting in full recovery of the catalyst activity.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

A Full Spectrum of Characterization for Insight into Carbon Speciation and Removal on a Cu/BEA Catalyst During Renewable High-Octane Hydrocarbon Synthesis

Conversion of methanol and dimethyl ether to high-octane gasoline catalyzed by beta zeolite (BEA) provides an opportunity for the production of high-quality fuels from renewable carbon sources (e.g., gasified biomass). Recent research demonstrated that a Cu-modified BEA zeolite catalyst (Cu/BEA) offered advantages over the unmodified BEA catalyst due to multifunctional Cu species that enabled incorporation of co-fed H2, reactivation of light alkanes, and reduction of products from the aromatic hydrocarbon pool. The shift in hydrocarbon pool chemistry has the potential to influence the identity and relative composition of surface carbon species that are often linked to deactivation. A detailed understanding of these carbon species is important to develop an effective and efficient regeneration procedure that can enable the transition from fundamental catalyst development to commercial application. Here, we applied complementary ex situ and in situ characterization techniques to compare the structures of surface carbon species on post-reaction Cu/BEA and unmodified BEA catalysts. Both catalysts contained acyclic and aromatic hydrocarbons along with graphitic carbon species. However, the post-reaction Cu/BEA catalyst had a lower polycyclic aromatic content, and further, the graphitic species were more hydrogenated and defective. It was also found that the presence of Cu promoted carbon removal at lower temperatures than for unmodified BEA through activation of O2 by Cu during thermal oxidation. The fundamental insight into the composition of surface carbon species enabled the design of an effective and efficient regeneration strategy for the DME homologation reaction over Cu/BEA, resulting in full recovery of the catalyst activity.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

NASA NTRS1983

Photochemistry of acetylene at 1849 A

It is pointed out that the photochemistry of acetylene in the 1500-2000 A region at low pressure, particularly the quantum yield of C2H production and the reactions of C2H with H2 and hydrocarbons, is important in understanding the photochemistry of Jovian and Titan atmospheres. The present investigation was initiated to obtain information on these issues. The 1849 A light source used in the study was a sealed quartz tube containing a drop of Hg and 2 torr of Ar excited by a microwave generator. The lamp was attached to a Pyrex reaction cell. The amount of diacetylene produced was measured on the basis of absorption near 1650 A. Reaction mixtures of acetylene with N2, He, C2H6, or C3H8 were prepared. Attention is given to the absorption cross section, the photolysis of acetylene, and the photolysis of acetylene in the presence of other gases. It is found that the photochemical process of acetylene at 1849 A may represent that of acetylene in the Titan atmosphere.

Okabe, H.↗

NASA NTRS1997

Environmental Effects on Non-oxide Ceramics

Non-oxide ceramics such as silicon carbide (SiC) and silicon nitride (Si3N4) are promising materials for a wide range of high temperature applications. These include such diverse applications as components for heat engines, high temperature electronics, and re-entry shields for space vehicles. Table I lists a number of selected applications. Most of the emphasis here will be on SiC and Si3N4. Where appropriate, other non-oxide materials such as aluminum nitride (AlN) and boron nitride (BN) will be discussed. Proposed materials include both monolithic ceramics and composites. Composites are treated in more detail elsewhere in this volume, however, many of the oxidation/corrosion reactions discussed here can be extended to composites. In application these materials will be exposed to a wide variety of environments. Table I also lists reactive components of these environments.It is well-known that SiC and Si3N4 retain their strength to high temperatures. Thus these materials have been proposed for a variety of hot-gas-path components in combustion applications. These include heat exchanger tubes, combustor liners, and porous filters for coal combustion products. All combustion gases contain CO2, CO, H2, H2O, O2, and N2. The exact gas composition is dependent on the fuel to air ratio or equivalence ratio. (Equivalence ratio (EQ) is a fuel-to-air ratio, with total hydrocarbon content normalized to the amount of O2 and defined by EQ=1 for complete combustion to CO2 and H2O). Figure 1 is a plot of equilibrium gas composition vs. equivalence ratio. Note that as a general rule, all combustion atmospheres are about 10% water vapor and 10% CO2. The amounts of CO, H2, and O2 are highly dependent on equivalence ratio.

Jacobson, Nathan S.↗

DOE OSTI2020

Resource Assessment for Hydrogen Production

This analysis was conducted in support of the U.S. Department of Energy's H2@Scale initiative, and this report examines the resources required to meet demand for an additional 10 million metric tonnes (MMT) of hydrogen in 2040. The technical potential of hydrogen production from fossil, nuclear, and renewable energy resources is presented. Updated maps describe the geographical distribution of hydrogen production potential from renewable energy resources. The results conclude that the technical resource availability of domestic energy resources is sufficient to meet an additional 10 MMT of hydrogen demand in 2040, without placing significant pressure on existing resources. While this level of hydrogen demand could result in a significant increase in renewable energy consumption, in particular, the technical potential of each resource is estimated to be sufficient to meet the demand. Future research, to enable the large-scale integration of hydrogen in the U.S. energy and other sectors, will include analyzing the geographic distribution of resources in relation to hydrogen demand for a variety of applications. Additional techno-economic analysis is also needed to understand the economic potential of hydrogen in other industries, beyond transportation; such analysis is currently being undertaken by a multi-lab project initiated by DOE in 2016. Finally, information from techno-economic analyses should be used to continually update and inform R&D targets for energy production, hydrogen production, and hydrogen utilization technologies.

08 HYDROGEN↗

NASA NTRS1990

Hyperthermal atomic oxygen reactions with kapton and polyethylene

Gas phase reaction products produced by the interaction of high kinetic energy (1-3 eV) 3p ground state atomic oxygen (AO) with polyethylene and kapton were found to be H2, H2O, CO, and CO2 with NO being a possible secondary product from kapton. Hydrogen abstraction at high AO kinetic energy is postulated to be the key reaction controlling the erosion rate of kapton and polyethylene. An Arrhenius-like expression having an activation barrier of 0.4 eV can be fit to the data, which suggests that the rate limiting step in the AO/kapton reaction mechanism can be overcome by translational energy.

Cross, J. B.↗

DOE OSTI2024

Techno-Economic Analysis of Hydrogen Production and Compressed Air Energy Storage from Variable Renewable Energy

Examines the performance and cost of pairing variable renewable energy (VRE) sources with compressed air energy storage and hydrogen production through PEM electrolysis. Sensitivities were performed on H2 cost, PEM electrolyzer capital cost, and hydrogen cavern capital cost. The analysis shows that the cost of VRE has the most impact on the overall cost results.

Teel, Troy↗

DOE OSTI2023

Quantifying the Sensitive Parameters of the New Energy Vehicles in China

To achieve carbon neutrality by 2060, the Chinese government has put effort into decarbonizing the transportation sector. Consequently, China elaborated a new energy vehicle strategy promoting the production of electric vehicles and expanding into hydrogen (H2) vehicle technologies including fuel cell electric vehicles and H2 internal combustion engine vehicles. The Transportation Energy Analysis Model (TEAM) projects the market penetration as well as energy demand and greenhouse gas emissions in China up to 2050. By integrating the Monte Carlo simulation, this study tests the robustness of TEAM and investigates the key parameters that will shape passenger vehicle sales and emissions in the future. The results show that fuel cell cost, H2 price, and battery cost are the most sensitive parameters for H2 vehicle technologies.

Saafi, Mohamed Ali↗

NASA NTRS1975

The electron density in the direction of zeta Oph

It is shown that photoionization of vibrationally excited H2 and photodissociation of the H2(+) ions produced thereby constitute a significant electron production route in high UV flux situations. A significant fraction of the electron density in the direction of zeta Oph (-15 km per sec cloud) deduced from observations may be expected to arise in this way.

Stecher, T. P.↗

NASA NTRS1979

The seasonal variation of ozone density in the Martian atmosphere

A one-dimensional, time-dependent model has been developed to investigate seasonal variations in ozone density in the Martian atmosphere. The model utilizes data for atmospheric temperature, pressure, and water vapor abundance observed by Viking. The results indicate that a high ozone density is not produced near the winter solstice but is in rather late winter, when the amount of water vapor is still small and the solar radiation can penetrate more deeply. A similar condition met in early winter does not necessarily produce a high ozone density because of the predicted higher HO2 density. Seasonal variations in ozone abundance are discussed in terms of the abundances of H2O and H2 and the seasonal variations in their reaction products H2O2 and HOx. The roles of transport, the effects of ozone loss to the surface, and the differences between northern and southern hemisphere ozone distributions are also discussed.

Shimazaki, T.↗

NASA NTRS1992

Production of oxygen on the moon - Which processes are best and why

An evaluation of the 20 processes put forth for the liberation of oxygen from lunar materials has resulted in a ranking according to overall feasibility. At this time, the eight processes considered to be the most likely candidates for oxygen production on the moon are: ilmenite reduction with H2, CO, and CH4, glass reduction with H2, molten silicate electrolysis, fluxed molten silicate electrolysis, vapor pyrolysis, and ion plasma pyrolysis.

Taylor, Lawrence A.↗

NASA NTRS1992

The feasibility of processes for the production of oxygen on the moon

An evaluation of the perceived feasibility of 20 different processs for the production of oxygen on the moon is presented. Many of them are largely untested and/or extremely complicated and difficult to implement. Simplicity, low energy, easily attainable feedstock, and resupply mass are the principal criteria for the processes that will ultimately be selected for the initial production of oxygen on the moon. An evaluation of the 20 processes resulted in a ranking according to overall feasibility. The eight processes considered to be the most likely candidates, at this time, for oxygen production on the moon are: ilmenite reduction of H2, CO2, and CH4; glass reduction with H2; molten silicate electrolysis; fluxed molten silicate electrolysis; vapor pyrolysis; and ion plasma pyrolysis.

Taylor, Lawrence A.↗

NASA NTRS2002

Gas-Phase Reaction Pathways and Rate Coefficients for the Dichlorosilane-Hydrogen and Trichlorosilane-Hydrogen Systems

As part of NASA Ames Research Center's Integrated Process Team on Device/Process Modeling and Nanotechnology our goal is to create/contribute to a gas-phase chemical database for use in modeling microelectronics devices. In particular, we use ab initio methods to determine chemical reaction pathways and to evaluate reaction rate coefficients. Our initial studies concern reactions involved in the dichlorosilane-hydrogen (SiCl2H2--H2) and trichlorosilane-hydrogen (SiCl2H-H2) systems. Reactant, saddle point (transition state), and product geometries and their vibrational harmonic frequencies are determined using the complete-active-space self-consistent-field (CASSCF) electronic structure method with the correlation consistent polarized valence double-zeta basis set (cc-pVDZ). Reaction pathways are constructed by following the imaginary frequency mode of the saddle point to both the reactant and product. Accurate energetics are determined using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations (CCSD(T)) extrapolated to the complete basis set limit. Using the data from the electronic structure calculations, reaction rate coefficients are obtained using conventional and variational transition state and RRKM theories.

Dateo, Christopher E.↗

NASA NTRS2004

Sulfur Cycling Mediates Calcium Carbonate Geochemistry in Modern Marine Stromatolites

Modem marine stromatolites forming in Highborne Cay, Exumas (Bahamas), contain microbial mats dominated by Schizothrix. Although saturating concentrations of Ca2+ and CO32- exist, microbes mediate CaCO3 precipitation. Cyanobacterial photosynthesis in these stromatolites aids calcium carbonate precipitation by removal of HS+ through CO2 use. Photorespiration and exopolymer production predominantly by oxygenic phototrophs fuel heterotrophic activity: aerobic respiration (approximately 60 umol/sq cm.h) and sulfate reduction (SR; 1.2 umol SO42-/sq cm.h) are the dominant C- consuming processes. Aerobic microbial respiration and the combination of SR and H2S oxidation both facilitate CaCO3 dissolution through H+ production. Aerobic respiration consumes much more C on an hourly basis, but duel fluctuating O2 and H2 depth profiles indicate that overall, SR consumes only slightly less (0.2-0.5) of the primary production. Moreover, due to low O2 concentrations when SR rates are peaking, reoxidation of the H2S formed is incomplete: both thiosulfate and polythionates are formed. The process of complete H2S oxidation yields H+. However, due to a low O2 concentration late in the day and relatively high O2 concentrations early in the following morning, a two-stage oxidation takes place: first, polythionates are formed from H2S, creating alkalinity which coincides with CaCO3 precipitation; secondly, oxidation of polythionates to sulfate yields acidity, resulting in dissolution, etc. Vertical profiles confirmed that the pH peaked late in the afternoon (greater than 8.8) and had the lowest values (less than 7.4) early in the morning. Thus, the effect of this S-cycling through alkalinity production, followed by acidification during H2S oxidation, results in a six times stronger fluctuation in acidity than photosynthesis plus aerobic respiration accomplish. This implies that anaerobic processes play a pivotal role in stromatolite formation.

Visscher, P. T.↗

NASA NTRS2020

Transmutations Observed from Pressure Cycling Palladium Silver Metals with Deuterium Gas

Hydrogen, deuterium, and helium gases were separately cycled through a Johnson-Mattheypurifier containing coiled palladium silver alloy tubing: Pd25Ag (75 wt% Pd and 25 wt% Ag).During the cycling of D2 gas, evidence of anomalous heat production was observed. However,during the cycling of H2 and He,very little (H2) or no (He) unusual heat events were observed.After cycling the D2 gas through the coiled tubing for several months, Pd25Ag samples showedan increase in Cu and Fe compared with the amounts in unexposed Pd25Ag. Chromium,manganese, and zinc were detected in gas-cycled Pd25Ag samples, whereas they were notdetected in unexposed Pd25Ag samples. In particular, Zn was present in the gas-cycled Pd25Agmaterial in larger quantities than either Cr or Mn. Although a small amount of Cu was present inthe Pd25Ag coil before the D2 gas cycling, 7 times more was present after the cycling. Multiplematerial characterization techniques were used to obtain both pre-test and post-test elementalcomposition. The results indicate that novel post-test elements, primarily on the surface, werecreated by unknown nuclear mechanisms at low energy.

Gustave C Fralick↗

DOE OSTI2022

Molecular Modeling of Solid Oxide Electrolysis Cells

Disruption in weather patterns, increase in the average global temperature due to the over-utilization of fossil fuels and global warming, has involuntarily shifted our focus towards clean energy production. Solid oxide electrolysis cells (SOECs) can generate H2 gas (clean energy) with highest efficiency. This poster includes modeling and challenges related to the electrolyte material used the SOECs.

99 GENERAL AND MISCELLANEOUS↗

NASA NTRS1980

Cosmic ray synthesis of organic molecules in Titan's atmosphere

The possible synthesis of organic molecules by the absorption of galactic cosmic rays in an N2-CH4-H2 Titan model atmosphere has been studied. The cosmic-ray-induced ionization results in peak electron densities of 2000/cu cm, with NH(+), C3H9(+), and C4H9(+) being among the important positive ions. Details of the ion and neutral chemistry relevant to the production of organic molecules are discussed. The potential importance of N(2D) reactions with CH4 and H2 is also demonstrated. Although the integrated production rate of organic matter due to the absorption of the cosmic ray cascade is much less than that by solar ultraviolet radiation, the production of nitrogen-bearing organic molecules by cosmic rays may be greater.

Capone, L. A.↗

DOE OSTI2021

Methods and systems for syngas production and for efficient, flexible energy generation

Methods for producing syngas (e.g., H2 and CO) include introducing a stream comprising H2O and CO2 to a high-temperature co-electrolysis (HTCE) unit. A CO2 sweep gas is also introduced to the HTCE unit. Both H2O and CO2 are reduced in the HTCE unit to form the syngas and to form O2 that is swept away from the HTCE unit by the CO2 sweep gas, and the O2 and CO2 are then introduced to a combustion device (e.g., a gasifier), which may be configured to generate electrical power, as a result of combusting a carbonaceous fuel in the presence of the O2 and CO2. The HTCE unit is powered at least in part by power from an electricity-generating sub-system (e.g., at least one nuclear power plant). Related systems are also disclosed.

O'Brien, James E.↗