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409 records · Page 23
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Theoretical Study of the First Transition Row Oxides and Sulfides

The first transition row oxides and sulfides are studied using several different levels of theory. The calculations show the bonding mechanism in the sulfides and oxides to be very similar. For the oxides, accurate experimental data allow the theoretical methods to be calibrated. The same level of theory is used to study the sulfides where there is far less experimental information. For ScO through MnO and CuO the coupled cluster singles and doubles technique including a perturbational estimate of the unliked triple excitations [CCSD(T)] yields spectroscopic constants ((tau)e, (omega)e, and D0) in good agreement with experiment. The triple excitations are found to be very important in achieving this accuracy. For FeO to NiO, the single determinant self-consistent-field (SCF) approach yields pi orbitals that are localized on the metal or oxygen. This appears to cause problems for the single reference techniques; this is discussed in detail for NiO. The complete-active-space SCF/internally contracted averaged coupled pair functional approach (CASSCF/ICACPF) works well for FeO to NiO. The calculation of accurate dipole moments is found to be very difficult.

Bauschlicher, Charles W., Jt.↗
NASA NTRS1997

Application of Density Functional Theory to Systems Containing Metal Atoms

The accuracy of density functional theory (DFT) for problems involving metal atoms is considered. The DFT results are compared with experiment as well as results obtained using the coupled cluster approach. The comparisons include geometries, frequencies, and bond energies. The systems considered include MO2, M(OH)+(sub n), MNO+, and MCO+(sub 2). The DFT works well for frequencies and geometries, even in cases with symmetry breaking; however, some examples have been found where the symmetry breaking is quite severe and the DFT methods do not work well. The calculation of bond energies is more difficult and examples of the successes as well as failures of DFT will be given.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2004

Evolution of the Ureilite Parent Body

Ureilites are ultramafic achondrites composed primarily of olivine and pyroxene with intergranular fine-grained metal, sulfides, and silicates. Ureilites contain significant amounts of carbon (up to about 6.5 wt%) as graphite, lonsdaleite, and/or diamond. It has been shown that carbon-silicate redox (i.e. "smelting") reactions are responsible for the negative FeO-MnO (or positive Fe/Mn-Fe/Mg with constant Mn/Mg) trend seen in the mineral and bulk compositions of ureilites and for the positive correlation between modal percent pigeonite and mg#. Carbon redox reactions are strongly exothermic and pressure dependent; so ureilites with the largest mg# are the most reduced, experienced the highest temperatures, and formed at the lowest pressures, i.e. near the surface of the ureilite parent body. Ureilites with the largest mg# have the smallest the delta(sup 18)O and the largest Delta(sup 17)O. To explain this, Singletary and Grove proposed that heterogeneous accretion took place on the ureilite parent body, which lead to a radial distribution of the oxygen isotopes. To further investigate possible relationships, we performed carbon isotope and electron probe measurements on a suite of 27 ureilites in order to see the type of correlation that exists between mg#, oxygen isotopes, and carbon.

Hudson, P.↗
NASA NTRS2006

Application of Density Functional Theory to Systems Containing Metal Atoms

The accuracy of density functional theory (DFT) for problems involving metal atoms is considered. The DFT results are compared with experiment as well as results obtained using the coupled cluster approach. The comparisons include geometries, frequencies, and bond energies. The systems considered include MO2, M(OH)+n, MNO+, and MCO+2. The DFT works well for frequencies and geometries, even in case with symmetry breaking; however, some examples have been found where the symmetry breaking is quite severe and the DFT methods do not work well. The calculation of bond energies is more difficult and examples of successes as well as failures of DFT will be given.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2003

Experimental and Petrological Constraints on Lunar Differentiation from the Apollo 15 Green Picritic Glasses

Phase equilibrium experiments on the most magnesian Apollo 15C green picritic glass composition indicate a multiple saturation point with olivine and orthopyroxene at 1520 C and 1.3 GPa (about 260 km depth in the moon). This composition has the highest Mg# of any lunar picritic glass and the shallowest multiple saturation point. Experiments on an Apollo 15A composition indicate a multiple saturation point with olivine and orthopyroxene at 1520 C and 2.2 GPa (about 440 km depth in the moon). The importance of the distinctive compositional trends of the Apollo 15 groups A, B, and C picritic glasses merits the reanalysis of NASA slide 15426,72 with modern electron microprobe techniques. We confirm the compositional trends reported by Delano (1979, 1986) in the major element oxides SiO2, TiO2, Al2O3, Cr2O3, FeO, MnO, MgO, and CaO, and we also obtained data for the trace elements P2O5, K2O, Na2O, NiO, S, Cu, Cl, Zn, and F. Petrogenetic modeling demonstrates that the Apollo 15 A-B-C glass trends could not have been formed by fractional crystallization or any continuous assimilation/fractional crystallization (AFC) process. The B and C glass compositional trends could not have been formed by batch or incremental melting of an olivine + orthopyroxene source or any other homogeneous source, though the A glasses may have been formed by congruent melting over a small pressure range at depth. The B compositional trend is well modeled by starting with an intermediate A composition and assimilating a shallower, melted cumulate, and the C compositional trend is well modeled by a second assimilation event. The assimilation process envisioned is one in which heat and mass transfer were separated in space and time. In an initial intrusive event, a picritic magma crystallized and provided heat to melt magma ocean cumulates. In a later replenishment event, the picritic magma incrementally mixed with the melted cumulate (creating the compositional trends in the green glass data set), ascended to the lunar surface, and erupted as a fire fountain. A barometer created from multiple saturation points provides a depth estimate of other glasses in the A-B-C trend and of the depths of assimilation. This barometer demonstrates that the Apollo 15 A-B-C trend originated over a depth range of approx.460 km to approx.260 km within the moon.

Elkins-Tanton, Linda T.↗
NASA NTRS2014

Phosphates at the Surface of Mars: Primary Deposits and Alteration Products

Phosphorus is an essential element in terrestrial organisms and thus characterizing the occurrences of phosphate phases at the martian surface is crucial in the assessment of habitability. The Alpha Particle X-Ray Spectrometers onboard Spirit, Opportunity and Curiosity discovered a variety of primary and secondary phosphate phases allowing direct comparisons across the three landing sites. The Spirit rover at Gusev Crater encountered the "Wishstone/Watchtower" class of P-rich (up to 5.2 wt% P2O5) rocks interpreted to be alkaline volcanic rocks with a physical admixture of approximately 10 to 20% merrillite [Usui et al 2008]. These rocks are characterized by elevated Ti and Y and anomalously low Cr and Ni, which could largely reflect the nature of the protoliths: Evolved magmatic rocks. Many of these chemical signatures are also found in pyroclastic deposits at nearby "Home Plate" and in phosphate precipitates derived from fluid interactions with these rocks ("Paso Robles" soils). The Opportunity rover at Meridiani Planum recently analyzed approximately 4 cm clast in a fine-grained matrix, one of numerous rocks of similar appearance at the rim of Endeavour Crater. This clast, "Sarcobatus," has minor enrichments in Ca and P relative to the matrix, and like the P-rich rocks at Gusev, Sarcobatus also shows elevated Al and Ti. On the same segment of the Endeavour rim, subsurface samples were found with exceptional levels of Mn (approximately 3.5 wt% MnO). These secondary and likely aqueous deposits contain strong evidence for associated Mg-sulfate and Ca-phosphate phases. Finally, the Curiosity traverse at Gale crater encountered P-rich rocks compositionally comparable to Wishstone at Gusev, including elevated Y. Phosphorous-rich rocks with similar chemical characteristics are prevalent on Mars, and the trace and minor element signatures provide constraints on whether these are primary deposits, secondary products of physical weathering or secondary products of chemical weathering.

Yen, Albert S.↗
NASA NTRS2018

Reworking and Diagenesis of Martian Soil: Pathway to Murray Formation Sediments?

In Gale crater, the Curiosity Mars rover has climbed over 300 meters of the Murray formation from the base of the Pahrump Hills to the crest of Vera Rubin Ridge. We discuss the possibility that fine-grained mudstone of the Murray formation is a diagenetic product of sediments with a chemical and mineralogical composition similar to present-day martian soil. Typical (low Ca-sulfate) Murray samples have Na2O, Al2O3, SiO2, SO3, TiO2 and FeOT concentrations within 10% (relative) of average martian soil. These oxides constitute ~85% of each sample. The Al/Si and Ti/Si ratios of Murray samples are comparable to average martian soil but distinct from other martian geologic units. Percentage difference in P2O5, Cl, K2O, Cr2O3, MnO, Ni, Zn, Br, and Ge between soil and Murray samples generally exceed 10%, but these elements and oxides amount to less than 4% of the samples. These constituents are highly variable in Murray mudstone and may reflect mobility in fluid interactions. Large discrepancies in MgO and CaO with ~50% lower concentrations in the Murray samples (~2% absolute differences) are indicative of open-system alteration if the Murray mudstone originated from soil-like material. Mineralogically, martian soil is dominated by plagioclase feldspar, pyroxenes, and olivine with minor hematite, magnetite, and Ca-sulfate. In comparison, Murray samples generally have less feldspar and pyroxene, little to no olivine, more iron oxides and Ca-sulfates, and Fe-containing phyllosilicates. If Murray mudstone originated from a Mars soil composition, aqueous alteration could have converted olivine and pyroxenes to iron oxides and phyllosilicates. Intermixed or zoned plagioclase feldspars could have lost a larger portion of calcic constituents, consistent with susceptibility to weathering, resulting in a change from ~An55 (soil) to ~An40 (Murray). This alteration could be consistent with the major element chemistry, including the small decrease in MgO and CaO. A subsequent influx of minor/trace elements and Ca-sulfate, e.g. from groundwater, would be required. In this diagenetic scenario, the bulk of the alteration would have been nearly isochemical, suggesting limited mineral segregation and aqueous alteration during transport from the drainage basin or a significant direct aeolian contribution to the Murray sediments.

Yen, Albert S.↗
NASA NTRS2023

Stratigraphic Change from Ca-Sulfate to Mg-Sulfate in the Sedimentary Bedrock of Gale Crater, Mars: Recent Results from Curiosity’s APXS

Curiosity’s APXS instrument has been quantifying sulfates over >30 km of traverse in Gale crater. The rover recently arrived at sedimentary strata where orbital data predicted hydrated Mg-sulfates that may record a change to a drier paleoenvironment. The sequence of strata is in the Marker Band Valley (MBV), the ~10-m-thick, metal-rich Marker Band (MB), and strata above the MB. Here, we report recent sulfate observations by the APXS and provide constraints on the occurrence of Mg-sulfate and the implications for paleoenvironment interpretations. In sedimentary strata below the MBV, Mg-sulfate enrichment (~5-10 wt%) is generally limited to larger diagenetic nodules (~1-3 cm). Ca is positively correlated with S at proportions consistent with Ca-sulfate addition to the bedrock matrix. S variation is thus controlled primarily by Ca-sulfate, which increases ~30% in transitional units below the MBV. The MBV contains the first evidence of Mg-sulfate enrichment in the bedrock matrix, confirmed by the detection of crystalline Mg-sulfate by CheMin. The MBV bedrock has the same overall bulk composition as the underlying Mt. Sharp gp. strata, but with an additional ~5-15 wt% Mg-sulfate. The MB has contrasting sulfate content: (1) targets with very high concentrations of MnO (1.5 wt%), FeO (47 wt%), and Zn (2.2 wt%) are depleted in S and (2) targets with lower metal content have evidence of Mg-sulfate addition. Strata above the MB have a bulk composition that is distinct from other rocks in Gale. For example, the bedrock has molar Fe/Mn (50-60) and Cr/Ti (0.4-0.7) similar to basaltic soil, but ~3X higher Zn and high Ge (50 ppm). Median SO3 above the MB (15 wt%) is higher than the MBV (14 wt%) as well as strata below the MBV (~8 wt%). S does not correlate with Ca or Mg above the MBV. MgO (~9 wt%) is higher than below the MBV (~5 wt%) and the SO3/MgO (1.7) is in the same range as the Mg-sulfate-bearing MBV, suggesting Mg-sulfate enrichment. APXS data indicate that the MBV and above the MB preserve a relatively sharp vertical transition (~5-10 m) from Ca-sulfate to Mg-sulfate in the rock matrix. The sharp contacts with the sulfate-depleted MB and the notable change in bulk composition above the MB may indicate a complex depositional and/or diagenetic history under conditions where enrichments in the highly soluble Mg-sulfates were ultimately preserved.

Jeffrey Allan Berger↗
DOE OSTI2020

Stable electrolyte matrix for molten carbonate fuel cells

An electrolyte matrix for use with molten carbonate fuel cells having an enhanced stability and lifetime is provided. The electrolyte matrix includes lithium aluminate as a support material and a coarsening inhibitor. The coarsening inhibitor may be in the form of discrete particles or a dopant present in the support material. The coarsening inhibitor may include MnO 2 , Mn 2 O 3 , TiO 2 , ZrO 2 , Fe 2 O 3 , LiFe 2 O 3 , or mixtures thereof. The coarsening inhibitor prevents the formation of large pores in the electrolyte matrix during operation of the fuel cell, increasing the performance and the service lifetime of the electrolyte matrix.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

Stable electrolyte matrix for molten carbonate fuel cells

A method of making an electrolyte matrix includes: preparing a slurry comprising a support material, a coarsening inhibitor, an electrolyte material, and a solvent; and drying the slurry to form an electrolyte matrix. The support material comprises lithium aluminate, the coarsening inhibitor comprises a material selected from the group consisting of MnO 2 , Mn 2 O 3 , TiO 2 , ZrO 2 , Fe 2 O 3 , LiFe 2 O 3 , and mixtures thereof, and the coarsening inhibitor has a particle size of about 0.005 μm to about 0.5 μm.

Hilmi, Abdelkader↗
DOE OSTI2021

Production of synthesis gas from natural gas with copper—iron—manganese oxide oxygen carriers/catalysts via partial oxidation and dry reforming processes

Materials, methods of making, and methods of providing a trimetallic oxygen carrier for converting methane containing fuel to synthesis gas. The trimetallic oxygen carrier comprises CuxFeyMnzOt, where CuxFeyMnzOt is a chemical composition with 0 < x ≤ 3 and 0 < y ≤ 3 and 0 < z ≤ 3 and, 0 < t ≤ 5. For example, CuxFeyMnzOt may be one of CuMnFeO 4 , CuFe 0.5 Mn 1.5 O 4 , CuFeMn 2 O 4 , CuFe 2 MnO 4 , or Cu impregnated on FerMnsOu, Fe impregnated on CurMnsOu, Mn impregnated on CurFesOu where r > 0, s > 0 and u > 0 and combinations thereof. Reaction of trimetallic CuxFeyMnzOt with methane generates a product stream comprising at least 50 vol. % CO and H 2 .

Siriwardane, Ranjani V.↗
DOE OSTI2023

Low cobalt layered oxide materials for lithium ion battery electrodes

Stabilized layered lithium metal oxide cathode materials are described which include excess lithium, Ni, Mn, and at least one other metal ion. The materials comprise a layered LiMO 2 -type material in which M comprises a combination of Ni, Mn, and at least one other metal ion that includes less than about 6 mol % Co; and which has about 1 to 6 percent excess lithium. In one embodiment, the stabilized lithium metal oxide cathode material comprises a composition having the empirical formula xLi 2 MnO 3 ·(1−x)LiNi 0.5+δ/2 Mn 0.5−δ Co δ/2 O 2 , wherein 0 1+3y [Ni a Mn b M′ c ] 1−y O 2 , wherein M′ is one of more metal selected from the group consisting of Co, Al, Fe, Mg, and Ti; 0<y≤0.02; 0.85≤a≤0.96; 0.03≤b≤0.1; and 0.01≤c≤0.1.

Croy, Jason R.↗
DOE OSTI2026

Low-Cost All-Temperature Zinc-Pulp Battery for Stationary Storage

WH-Power Final Technical Report — Low-Cost All-Temperature Zinc-Pulp Battery This is the final scientific/technical report for ARPA-E CREATE program award DE-AR0001796, covering work from September 2023 through September 2025. The WHP–UMD–Yale team set out to develop a safe, low-cost, wide-temperature zinc battery for grid-scale stationary storage. What was built: A zinc-pulp (Zn/CNF) battery system pairing an aqueous high-entropy electrolyte (HEE) with a cellulose-derived ion-conducting membrane.

25 ENERGY STORAGE↗