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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Review of the adsorbents/catalysts for the removal of sulfur compounds from natural gas

Here this paper aims to provide a compilation of studies on adsorptive removal of H2S and organic sulfur compounds from natural gas at relatively low temperatures and pressures. The manuscript compares sulfur uptakes among different materials, including zeolites, activated carbons, metallic organic frameworks (MOFs), and metal oxides, and the impact of modifications to these materials. Best sulfur uptakes were achieved by adding metallic or nitrogen species to the adsorbent surfaces. This contribution to the peer-reviewed literature could provide a better understanding of the improvements necessary to achieve greater sulfur capacities and the mechanisms of sulfur interactions with adsorbents' surfaces.

03 NATURAL GAS↗
DOE OSTI2020

De novo fabrication of multi-heteroatom-doped carbonaceous materials via an in situ doping strategy

Finding a succinct strategy to fabricate multi-heteroatom-doped nanoporous carbonaceous materials is a long-term challenge and highly desired research topic. The key to success is the rational design of easy to obtain and functionalized precursors. Herein, de novo fabrication of carbonaceous materials doped with multiple heteroatoms namely boron, nitrogen, oxygen, fluorine, and sulfur was achieved via a one-step in situ doping procedure using task-specific ionic liquids (TSILs) as precursors. Our strategy hinges on the adoption of particularly designed TSILs with structures functionalized with (1) boron source-containing anions, (2) imidazolium functionalities as the carbon and nitrogen source, (3) nitrile groups capable of trimerization during the heating process, and (4) bis(trifluoromethanesulphonyl)imide and related anions performing as the source of heteroatoms (i.e., fluorine, nitrogen, sulfur, and oxygen) and porogens. The unique structures of the as-prepared TSILs make them qualified precursors for the production of multi-heteroatom-doped carbonaceous materials through simple thermal treatment, with surface areas up to 1021 m 2 g -1 . The introduction of multiple heteroatoms provides the carbonaceous materials with efficient adsorption performance for the capture of hazardous anionic pollutants, dyes, and neutral organic molecules. This finding expands the versatility of TSILs with multi-functionalized architectures, delivering nanoporous materials with wide applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Surface Charge and Electrostatic Spin Crossover Effects in CoN 4 Electrocatalysts

Carbon materials doped with nitrogen and 3d transition metals have attracted a great deal of interest for catalyzing electrochemical reactions such as water splitting, oxygen reduction, and carbon dioxide reduction. Here, we employed density functional theory to study Co–N-doped carbon as electrocatalysts for the oxygen reduction and oxygen evolution reactions. Specifically, we investigated the interplay among adsorption energies, the spin state of the CoN 4 active center, and the applied potential. We found that adsorption energies strongly depend on both the applied potential and the spin state of the Co center. Furthermore, spin state transitions induced by the applied potential also play an important role in determining the adsorption energies. Here, this effect originates from a different potential of zero charge and capacitance of each spin state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

An analysis of bipropellant neutralization for spacecraft refueling operations

Refueling of satellites on orbit with storable propellants will involve venting part or all of the pressurant gas from the propellant tanks. This gas will be saturated with propellant vapor, and it may also have significant amounts of entrained fine droplets of propellant. The two most commonly used bipropellants, monomethyl hydrazine (MMH) and nitrogen tetroxide (N2O4), are highly reactive and toxic. Various possible ways of neutralizing the vented propellants are examined. The amount of propellant vented in a typical refueling operation is shown to be in the range of 0.2 to 5% of the tank capacity. Four potential neutralization schemes are examined: chemical decomposition, chemical reaction, condensation and adsorption. Chemical decomposition to essentially inert materials is thermodynamically feasible for both MMH and N2O4. It would be the simplest and easiest neutralization method to implement. Chemical decomposition would require more complex control. Condensation would require a refrigeration system and a very efficent phase separator. Adsorption is likely to be much heavier. A preliminary assessment of the four neutralization shemes is presented, along with suggested research and development plans.

Kauffman, David↗
DOE OSTI2020

HCOOH Decomposition on Sub-Nanometer Pd 6 Cluster Catalysts: The Effect of Defective Boron Nitride Supports Through First Principles

The catalytic properties of a hexagonal boron nitride- (h-BN) supported Pd 6 sub-nanometer cluster in the context of formic acid (HCOOH) decomposition were studied by means of periodic Density Functional Theory (DFT) calculations. The effect of support defectivity – boron (h-B v N) and nitrogen (h-BN v ) monovacancies – on the competition between the formate (HCOO)- and carboxyl (COOH)-mediated decomposition pathways was analyzed. Defects are responsible for charge-transfer leading to a positively or negatively charged cluster, and open new reactive channels in which vacancy-mediated dehydrogenation pathways can occur. Pd 6 cluster reconstructions, induced by the adsorption of reaction intermediates and by the presence of monovacancies in the support, greatly stabilize the formation of CO from COOH, which could drastically decrease the selectivity towards hydrogen production. Here, a simplified descriptor-based analysis, based on selected thermochemical quantities calculated on charged cluster models, suggests that Pd 6 sub-nanometer clusters supported on pristine h-BN and h-BN v can be more selective than Pd 6 supported on defective h-B v N towards HCOOH dehydrogenation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Life Cycle Assessment of Innovative Carbon Dioxide Selective Membranes from Low Carbon Emission Sources: A Comparative Study

Carbon capture has been an important topic of the twenty-first century because of the elevating carbon dioxide (CO2) levels in the atmosphere. CO2 in the atmosphere is above 420 parts per million (ppm) as of 2022, 70 ppm higher than 50 years ago. Carbon capture research and development has mostly been centered around higher concentration flue gas streams. For example, flue gas streams from steel and cement industries have been largely ignored due to lower associated CO2 concentrations and higher capture and processing costs. Capture technologies such as solvent-based, adsorption-based, cryogenic distillation, and pressure-swing adsorption are under research, but many suffer from higher costs and life cycle impacts. Membrane-based capture processes are considered cost-effective and environmentally friendly alternatives. Over the past three decades, our research group at Idaho National Laboratory has led the development of several polyphosphazene polymer chemistries and has demonstrated their selectivity for CO2 over nitrogen (N2). Poly[bis((2-methoxyethoxy)ethoxy)phosphazene] (MEEP) has shown the highest selectivity. A comprehensive life cycle assessment (LCA) was performed to determine the life cycle feasibility of the MEEP polymer material compared to other CO2-selective membranes and separation processes. The MEEP-based membrane processes emit at least 42% less equivalent CO2 than Pebax-based membrane processes. Similarly, MEEP-based membrane processes produce 34–72% less CO2 than conventional separation processes. In all studied categories, MEEP-based membranes report lower emissions than Pebax-based membranes and conventional separation processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Lunar and Planetary Science Conference, 21st, Houston, TX, Mar. 12-16, 1990, Proceedings

The present conference on lunar and planetary science discusses the geology and geophysics of Venus; the lunar highlands and regolith; magmatic processes of the moon and meteorites; remote sensing of the moon and Mars; chondrites, cosmic dust, and comets; ammonia-water mixtures; and the evolution of volcanism, tectonics, and volatiles on Mars. Attention is given to volcanism on Venus, pristine moon rocks, the search for Crisium Basin ejecta, Apollo 14 glasses, lunar anorthosites, the sources of mineral fragments in impact melts 15445 and 15455, and argon adsorption in the lunar atmosphere. Also discussed are high-pressure experiments on magnesian eucrite compositions, the early results of thermal diffusion in metal-sulfide liquids, preliminary results of imaging spectroscopy of the Humorum Basin region of the moon, high-resolution UV-visible spectroscopy of lunar red spots, and a radar-echo model for Mars. Other topics addressed include nitrogen isotopic signatures in the Acapulco Meteorite, tridymite and maghemite formation in an Fe-SiO smoke, and the enigma of mottled terrain on Mars.

Ryder, Graham↗
DOE OSTI2021

Synergistic Multisites Fe 2 Mo 6 S 8 Electrocatalysts for Ambient Nitrogen Conversion to Ammonia

Electrochemical hydrogenation of N 2 under ambient conditions is attractive for sustainable and distributable NH 3 production but is limited by the lack of selective electrocatalysts. In this work, we describe active site motifs based on the Chevrel phase chalcogenide Fe 2 Mo 6 S 8 that exhibit intrinsic activities for converting N 2 to NH 3 in aqueous electrolytes. Despite having a very low specific surface area of ~2 m 2 /g, this catalyst exhibited a Faradaic efficiency of 12.5% and an average rate of 70 μg h –1 mg cat –1 for NH 3 production at -0.20 V vs RHE. Such activities were attributed to the unique composition and structure of Fe 2 Mo 6 S 8 that provide synergistic multisites for activating and associating key reaction intermediates. Specifically, Fe/Mo sites assist adsorption and activation of N 2 , whereas S sites stabilize hydrogen intermediate H ad * for N 2 hydrogenation. Fe in Fe 2 Mo 6 S 8 enhances binding of S with H ad * and thus inhibits the competing hydrogen evolution reaction. The spatial geometry of Fe, Mo, and S sites in Fe 2 Mo 6 S 8 promotes conversion of N 2 –H ad * association intermediates, reaching a turnover frequency of ~0.23 s –1 for NH 3 production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Advanced Modeling and Process-Materials Co-Optimization Strategies for Swing Adsorption Based Gas Separations

This project devised a computational framework for simultaneously co-optimizing pressure swing adsorption process designs along with the sorbent materials (specifically, metal-organic frameworks) to be employed in the associated packed bed columns. The materials optimization aspect involved search over a design space that can describe the material’s molecular structure, while the process optimization aspect considered various process degrees of freedom for steps arising in various cycle configurations. This framework was demonstrated on the separation of nitrogen and carbon dioxide, which arises ubiquitously in a multitude of post-combustion carbon capture and “blue” hydrogen production applications. Our results led to metal-organic framework molecular descriptor choices that are predicted to outperform standard structures used in practice, providing guidance for future metal-organic framework synthesis efforts.

20 FOSSIL-FUELED POWER PLANTS↗
NASA NTRS1960

Adsorption of Halogenated Fire-Extinguishing Agents on Powders

The amounts of four different Freons adsorbed by carbon, silica gel, alumina, and molecular sieves were determined at pressures up to 225 lb/sq in. The carbon adsorbed 50 to 100 percent and the silica gels, 30 to 50 percent of their own weight of Freon. Several adsorbed systems were tested in a standard dry-powder extinguisher on a 5-sq-ft gasoline fire for their effectiveness in putting out a fire. One of the Freons (bromotrifluoromethane) and carbon extinguished fires about as well as bicarbonate powder and nitrogen.

Barduhn, Allen J.↗
NASA NTRS1975

Specific surface area as a maturity index of lunar fines

Mature surface fines have an equilibrium specific surface area of about 0.6 sq m/g the equivalent mean particle size being about 3 microns. The adsorption behavior of inert gases (reversible isotherms) indicates that the particles are also nonporous in the size range of pores from 10 to 3000 A. Apparently, in mature soils there is a balance in the forces which cause fining, attrition, pore filling, and growth of lunar dust grains. Immature, lightly irradiated soils usually have coarser grains which reduce in size as aging proceeds. The specific surface area, determined by nitrogen or krypton sorption at 77 K, is a valuable index of soil maturity.

Gammage, R. B.↗
DOE OSTI2024

Sol-gel derived silicate-phosphate glass SiO 2 –P 2 O 5 –CaO–TiO 2 : The effect of titanium isopropoxide on porosity and thermomechanical stability

Despite of several decades lasting extensive research of bioactive and bioresorbable glasses the systematic parametrization and determination of the key factors affecting porosity and thermomechanical characteristics still remains challenging. Here, we present silica-phosphate glasses, with the composition 70SiO 2 - 20P 2 O 5 - (10-x)CaO-xTiO 2 (mol%; x = 0, 2.5, 5, and 7.5), prepared by sol -gel method and reinforced by titanium dioxide via titanium isopropoxide (TTIP) incorporation which demonstrated tunable variation of porosity from micro-to macro -region and superb mechanical integrity during the calcination process. The presence of 7.5 mol% TiO 2 promotes dimensional stability up to 1000°C as investigated by thermomechanical analysis. The XRD showed the dominant presence of silicon phosphate [Si(P 2 O 7 )], titanium phosphate [Ti(P 2 O 7 )] and calcium phosphates [β-Ca(P 2 O 6 ) and γ- Ca 2 (P 2 O 7 )]. The effect of TiO 2 doping on the multiscale morphology and porosity was investigated by means of SEM, MIP, μCT, N 2 adsorption and USAXS/SAXS. Increasing TiO 2 content leads to the formation of open porosity up to 70vol% and drives the formation of a refined interconnected macroporosity of 2-30 μm. In contrast, mesoporosity with a dominance of 3-6nm pores decreases in all samples with increasing TiO 2 content. USAXS/SAXS revealed an increase in primary particle size with increasing TiO 2 content which is in good agreement with the nitrogen physisorption analysis showing that microporosity decreases with increasing TiO2 content.

36 MATERIALS SCIENCE↗
NASA NTRS1977

The chemical evolution of molecular clouds

The nonequilibrium chemistry of dense molecular clouds (10,000 to 1 million hydrogen molecules per cu cm) is studied in the framework of a model that includes the latest published chemical data and most of the recent theoretical advances. In this model the only important external source of ionization is assumed to be high-energy cosmic-ray bombardment; standard charge-transfer reactions are taken into account as well as reactions that transfer charge from molecular ions to trace-metal atoms. Schemes are proposed for the synthesis of such species as NCO, HNCO, and CN. The role played by adsorption and condensation of molecules on the surface of dust grains is investigated, and effects on the chemical evolution of a dense molecular cloud are considered which result from varying the total density or the elemental abundances and from assuming negligible or severe condensation of gaseous species on dust grains. It is shown that the chemical-equilibrium time scale is given approximately by the depletion times of oxygen and nitrogen when the condensation efficiency is negligible; that this time scale is probably in the range from 1 to 4 million years, depending on the elemental composition and initial conditions in the cloud; and that this time scale is insensitive to variations in the total density.

Iglesias, E.↗
DOE OSTI2023

Lanthanum-Doped Graphene for Electrocatalytic Reduction of Nitrogen Monoxide

Electrocatalytic conversion of nitrogen oxides is a promising approach to address nitrogen pollution in underground water. Nitrogen oxides, such as nitrate and nitrite, can be reduced to N 2 and NH 3 over an electrocatalyst, with NO as the key intermediate, subsequent reaction of which controls the overall activity and selectivity. Here, we report density functional theory calculations of NO electrocatalytic reduction (NOER) over lanthanum embedded in graphene, through which we show that the localized states in La drive the reaction favorably due to more pronounced molecular adsorption and charge transfer than transition metals such as Co. The free energy profiles are compared between the La-based single-atom catalyst (SAC) and Co-based SAC, for producing N 2 and NH 3 . We find that the La-SAC intensifies the electron transfer to the adsorbed NO, promoting the first protonation step of NO, which is the potential-limiting step on the Co-SAC. Also, an intriguing effect of the water solvent is revealed on the La-SAC. In addition to stabilizing the intermediate species, water molecules that are coordinated with La participate directly in the protonation steps, enhancing the catalyst activity. Furthermore, this study reveals the unique mechanism of NOER over rare-earth-based catalysts, highlighting the potential application of atomically dispersed f-block elements for electrocatalytic reactions.

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

Structure and Desorption Kinetics of Acetonitrile Thin Films on Pt(111) and on Graphene on Pt(111)

Acetonitrile thin films were prepared on Pt(111) and on graphene on Pt(111) using molecular beam techniques. Temperature programed desorption (TPD) experiments of acetonitrile on Pt(111) displayed first-order kinetics for monolayer desorption and zero-order kinetics for multilayer desorption. We used reflection adsorption infrared spectroscopy (RAIRS) to characterize the orientation of the monolayer on Pt(111). Acetonitrile molecules have been shown to adopt a bridging structure where the C=N bond breaks to form two single bonds to underlying platinum atoms. When Tdeposition = 120 K our RAIRS spectra are consistent with this bridging configuration. However, when Tdeposition was lowered to 60 K molecules retained the C=N bond and adopted a vertical orientation with the nitrogen closest to the platinum. On graphene, the TPD experiments show that both the monolayer and multilayer desorb with zero-order kinetics. Our RAIRS spectra suggest that the monolayer consists of acetonitrile molecules oriented with their molecular axes parallel to the graphene substrate. This orientation did not change when Tdeposition was varied from 60 to 120 K. Our results provide a more complete picture of how acetonitrile molecules interact with Pt(111) and with graphene surfaces.

desorption tin films, molecules, thin films, desor↗
DOE OSTI2021

Data for: Spatial access and resource limitations control carbon mineralization in soils

This dataset contains data and code used for the paper "Spatial access and resource limitations control carbon mineralization in soils", https://doi.org/10.1016/j.soilbio.2021.108427. Core-scale soil carbon fluxes are ultimately regulated by pore-scale dynamics of substrate availability and microbial access. These are constrained by physicochemical and biochemical phenomena (e.g. spatial access and hydrologic connectivity, physical occlusion, adsorption-desorption with mineral surfaces, nutrient and resource limitations). We conducted an experiment to determine how spatial access and resource limitations influence core-scale water-soluble soil organic matter (SOM) mineralization, and how these are regulated by antecedent moisture conditions. Intact soil cores were incubated at field-moist vs. drought conditions, after which they were saturated from above (to simulate precipitation) or below (to simulate groundwater recharge). Soluble carbon (acetate) and nitrogen (nitrate) forms were added to some cores during the rewetting process to alleviate potential nutrient limitations. Soil respiration was measured during the incubation, after which pore water was extracted from the saturated soils and analyzed for water soluble organic carbon concentrations and characterization. Our results showed that carbon (C) amendments increased the cumulative carbon dioxide (CO2) evolved from the soil cores, suggesting that the soils were C-limited. Drought and rewetting increased soil respiration, and there was a greater abundance of complex aromatic molecules in pore waters sampled from these soils. This newly available substrate appeared to alleviate nutrient limitations on respiration, because there were no further respiration increases with subsequent C and N amendments. We had hypothesized that respiration would be influenced by wetting direction, as simulated precipitation would mobilize C from the surface. However, as a main effect, this response was seen only in the C-amended soils, indicating that surface-C may not have been bioavailable. At the pore scale (pore water samples), drought and the C, N amendments caused a net loss of identified molecules when the soils were rewet from below, whereas wetting from above caused a net increase in identified molecules, suggesting that fresh inputs stimulated the C-and N-limited microbial populations present deeper in the soil profile. Our experiment highlights the complex and interactive role of antecedent moisture conditions, wetting direction, and resource limitations in driving core-scale C fluxes.This dataset contains a compressed (.zip) archive of the data and R scripts used for this manuscript. The dataset includes files in .csv format, which can be accessed and processed using MS Excel or R. This archive can also be accessed on GitHub at https://github.com/kaizadp/TES_spatial_access_2021 (DOI: 10.5281/zenodo.5522938).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Dry and Wet CO 2 Capture from Milk‐Derived Microporous Carbons with Tuned Hydrophobicity

Abstract Pore size distribution and surface chemistry of bio‐derived (milk) microporous dominated carbon “MDC” is synergistically tuned, allowing for promising carbon capture in a dry CO 2 atmosphere and in mixed H 2 O–CO 2 . The capture capacity is attributed to the synergy of a large total surface area with an ultramicroporous and microporous texture (e.g., S tot 1889 m 2 g −1 , S mic 1755 m 2 g −1 , S ultra 1393 m 2 g −1 ), and a high content of nitrogen and oxygen heteroatom moieties (e.g., 5 at% N, 10.5 at% O). Tailored two‐step low‐temperature pyrolysis‐chemical activation is employed to take advantage of the intrinsic properties of the precursor, allowing for this unusual textural properties‐heteroatoms combination. For example, tested at 1 bar and 295 or 273 K, MDCs adsorb up to 22.0 and 29.4 wt% CO 2 , respectively. MDCs are also tailored to be hydrophobic, with CO 2 /H 2 O adsorption selectivity even after prolonged cycling. Maximum working capacities of 10.8 wt% for pure CO 2 and 3.5 wt% for a flue gas simulant (15% CO 2 , 85% N 2 ) are measured using temperature swing adsorption with dynamic purge gases, while being minimally affected by humid conditions. This work is directly aligned with the United Nation’s Sustainable Development Goal 13, take urgent action to combat climate change and its impacts.

Pokrzywinski, Jesse↗