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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

On the estimation of metal-metal distortions for metal-metal orbital electronic ionizations and excitations

Reference is made to the work of Lichtenberger and Blevins (1984), who resolved a nu(Mo2) vibronic structure in the metal-metal delta-orbital photoelectron ionization band of Mo2(O2CCH3) in the gas phase at 200 C and performed a Franck-Condon analysis of the observed band profile. In the analysis, 'hot bands' were explicitly excluded as having any important effect on the Franck-Condon results. In the analytical study reported in the present paper, it is demonstrated that the thermal effects are indeed significant.

Miskowski, Vincent M.↗
DOE OSTI2026

Hydrated Metal and Metal-Nitrate Complexes in Water: Full Lanthanide(III) Series plus Miscellaneous Metal Ions

This is a dataset of hydrated metal complexes and metal–nitrate hydrated complexes intended for public use, reproducibility, and downstream structural analysis. A key feature is coverage across the full lanthanide(III) series (La–Lu), enabling systematic comparisons of coordination motifs and bonding trends across the entire lanthanide sequence. In addition to the lanthanides, the dataset also includes other metal ions such as UO2(VI), Fe(II), and Fe(III). The dataset provides optimized geometries for hydrated and nitrate-containing hydrated complexes, together with representative ab initio molecular dynamics (AIMD) trajectories saved in standard XYZ formats. The accompanying NWChem input decks enable reproduction of the reported calculations and provide a starting point for extending the simulations to related coordination environments. Computationally, DFT calculations employ the B3LYP functional with DFT-D3BJ dispersion corrections and a COSMO continuum solvent model (dielectric constant 78.4) to represent solvation beyond the explicitly treated first hydration shell. AIMD simulations are performed with the NWChem qmd module at 298 K, integrating nuclear motion with the velocity-Verlet algorithm and controlling temperature using a Nosé–Hoover thermostat. Trajectories are approximately 4.8 ps in length and are used primarily to assess short-time stability of candidate coordination motifs, including (for lanthanides) differences between 8- versus 9-water coordination and comparisons between nitrate-bound and nitrate-free hydrated complexes.

Dinpajooh, Mohammadhasan [Pacific Northwest Nation↗
DOE OSTI2025

Short-Term Inhibition and Long-Term Enhancement of Irreversible Trace Metal Binding to Goethite in Multi-Metal Systems

Iron (oxyhydr)oxide minerals are important sorbents of trace metals in aquatic environments. Adsorption–desorption hysteresis has been documented for trace metals after aging, suggesting that they become incorporated over time. We previously found that ion size controls the extent of irreversible metal binding of single metals to goethite. In this study, we evaluate how the presence of multiple metals influences irreversible binding. Mixed Ni–Zn and Ni–Cd solutions were aged with goethite at pH 7 for 2 days, 30 days, and 60 days, after which isotope exchange experiments were performed to assess the lability of the adsorbed metal pools. After 2 days of aging, Ni and Cd in mixed-metal systems were more labile than in single-metal systems, indicating that competitive adsorption may partially block irreversible binding on short time scales. After 60 days, all three metals had larger irreversibly bound fractions than in single-metal systems. X-ray absorption near-edge structure (XANES) spectroscopy indicates that irreversibly bound fractions correlate with incorporation into goethite. This study demonstrates that pools of coadsorbed metals are bioaccessible on a time scale of minutes. Cooperative effects promote the structural sequestration of even large trace metals, causing reactive transport models to likely overpredict metal mobility. Long-term metal entrapment processes hinder micronutrient availability, impact contaminant sequestration and critical mineral recovery, and yield complex pathways through which metal solubilization may be enhanced or hindered during redox cycling.

58 GEOSCIENCES↗
DOE OSTI2025

X-ray Spectroscopy Characterization of Electronic Structure and Metal–Metal Bonding in Dicobalt Complexes

Developing multimetallic complexes with tunable metal–metal interactions has long been a target of synthetic inorganic chemistry efforts due to the unique properties that such compounds can exhibit. However, understanding relationships between metal–metal bonding and chemical properties is challenging due to system-dependent factors that influence metal–metal and metal–ligand interactions, including ligand identity, coordination geometry, and metal–metal distance. In this work, we apply X-ray absorption and emission spectroscopy and quantum chemical calculations to describe electronic structure and bonding in a series of dicobalt complexes. The compounds with silane ligands and pseudo-octahedral coordination geometry exhibit Co–Co σ and multicentered bonding character, which we characterize from both the occupied and vacant perspectives via their contributions to the Co X-ray emission and absorption spectra, respectively. In contrast, the dicobalt complexes with a pseudotetrahedral coordination environment do not exhibit Co–Co bonding due to symmetry constraints on orbital overlap. We extend these insights to the theoretical evaluation of related dicobalt complexes to explain how ligand coordination and symmetry dictate the presence or absence of a Co–Co bond. In conclusion, this work highlights how fundamental insights into electronic structure and bonding through X-ray spectroscopy uncover important factors governing metal–metal interactions and guide the rational design of multimetallic complexes with tunable metal–metal bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Polarized metal–metal multiple bonding and reactivity of phosphinoamide-bridged heterobimetallic group IV/cobalt compounds

Heterobimetallic complexes are studied for their ability to mimic biological systems as well as active sites in heterogeneous catalysts. While specific interest in early/late heterobimetallic systems has fluctuated, they serve as important models to fundamentally understand metal–metal bonding. Specifically, the polarized metal–metal multiple bonds formed in highly reduced early/late heterobimetallic complexes exemplify how each metal modulates the electronic environment and reactivity of the complex as a whole. In this Perspective, we chronicle the development of phosphinoamide-supported group IV/cobalt heterobimetallic complexes. This combination of metals allows access to a low valent Co −I center, which performs a rich variety of bond activation reactions when coupled with the pendent Lewis acidic metal center. Conversely, the low valent late transition metal is also observed to act as an electron reservoir, allowing for redox processes to occur at the d 0 group IV metal site. Most of the bond activation reactions carried out by phosphinoamide-bridged M/Co −I (M = Ti, Zr, Hf) complexes are facilitated by cleavage of metal–metal multiple bonds, which serve as readily accessible electron reservoirs. Comparative studies in which both the number of buttressing ligands as well as the identity of the early metal were varied to give a library of heterobimetallic complexes are summarized, providing a thorough understanding of the reactivity of M/Co −I heterobimetallic systems

Hunter, Nathanael H.↗
NASA NTRS1976

The metal to metal interface and its effect on adhesion and friction

The nature of the interface, adhesion and friction properties of noble metals, platinum metals, Group IV (B) metals and transition metals were considered. The surface chemical activity of the noble and platinum metals is shown to effect metal to metal interfaces as does a valance bonding in the transition metals. With the Group IV (B) metals the degree of metallic nature of the elements is shown to effect interfacial behavior. The effect of surface segregation of alloy constituents such as silicon in iron and its influence on the metal to metal interface is discussed. In addition the effect of alloy constituents on changes in bulk properties such as transformations in tin are shown to effect interfacial adhesion and friction behavior.

Buckley, D. H.↗
NASA NTRS2005

The Effect of Metal Composition on Fe-Ni Partition Behavior between Olivine and FeNi-Metal, FeNi-Carbide, FeNi-Sulfide at Elevated Pressure

Metal-olivine Fe-Ni exchange distribution coefficients were determined at 1500 C over the pressure range of 1 to 9 GPa for solid and liquid alloy compositions. The metal alloy composition was varied with respect to the Fe/Ni ratio and the amount of dissolved carbon and sulfur. The Fe/Ni ratio of the metal phase exercises an important control on the abundance of Ni in the olivine. The Ni abundance in the olivine decreases as the Fe/Ni ratio of the coexisting metal increases. The presence of carbon (up to approx. 3.5 wt.%) and sulfur (up to approx. 7.5 wt.%) in solution in the liquid Fe-Ni-metal phase has a minor effect on the partitioning of Fe and Ni between metal and olivine phases. No pressure dependence of the Fe-Ni-metal-olivine exchange behavior in carbon- and sulfur-free and carbon- and sulfur-containing systems was found within the investigated pressure range. To match the Ni abundance in terrestrial mantle olivine, assuming an equilibrium metal-olivine distribution, a sub-chondritic Fe/Ni-metal ratio that is a factor of 17 to 27 lower than the Fe/Ni ratios in estimated Earth core compositions would be required, implying higher Fe concentrations in the core forming metal phase. A simple metal-olivine equilibrium distribution does not seem to be feasible to explain the Ni abundances in the Earth's mantle. An equilibrium between metal and olivine does not exercise a control on the problem of Ni overabundance in the Earth's mantle. The experimental results do not contradict the presence of a magma ocean at the time of terrestrial core formation, if olivine was present in only minor amounts at the time of metal segregation.

Holzheid, Astrid↗
NASA NTRS2015

Metal-Poor, Strongly Star-Forming Galaxies in the DEEP2 Survey: The Relationship Between Stellar Mass, Temperature-Based Metallicity, and Star Formation Rate

We report on the discovery of 28 redshift (z) approximately equal to 0.8 metal-poor galaxies in DEEP2. These galaxies were selected for their detection of the weak [O (sub III)] lambda 4363 emission line, which provides a "direct" measure of the gas-phase metallicity. A primary goal for identifying these rare galaxies is to examine whether the fundamental metallicity relation (FMR) between stellar mass, gas metallicity, and star formation rate (SFR) holds for low stellar mass and high SFR galaxies. The FMR suggests that higher SFR galaxies have lower metallicity (at fixed stellar mass). To test this trend, we combine spectroscopic measurements of metallicity and dust-corrected SFR with stellar mass estimates from modeling the optical photometry. We find that these galaxies are 1.05 plus or minus 0.61 dex above the redshift (z) approximately 1 stellar mass-SFR relation and 0.23 plus or minus 0.23 dex below the local mass-metallicity relation. Relative to the FMR, the latter offset is reduced to 0.01 dex, but significant dispersion remains dex with 0.16 dex due to measurement uncertainties). This dispersion suggests that gas accretion, star formation, and chemical enrichment have not reached equilibrium in these galaxies. This is evident by their short stellar mass doubling timescale of approximately equal to 100 (sup plus 310) (sub minus 75) million years which suggests stochastic star formation. Combining our sample with other redshift (z) of approximately 1 metal-poor galaxies, we find a weak positive SFR-metallicity dependence (at fixed stellar mass) that is significant at 94.4 percent confidence. We interpret this positive correlation as recent star formation that has enriched the gas but has not had time to drive the metal-enriched gas out with feedback mechanisms.

Metal-Poor↗
DOE OSTI2025

Metal Complex Inks for Low-Cost Photovoltaic Material Metallization

The aim of the project titled “Metal Complex Inks for Low-Cost Photovoltaic Material Metallization” was to develop new metal complex conductive inks and pastes for PV, invented and commercialized by Electroninks, Inc. (EI, Austin, TX USA, https://electroninks.com), the only global supplier and scaled-manufacturing company of these metal complex inks. These materials were developed in this work for photovoltaic applications to significantly lower the cost of metallization, improve the manufacturability, and greatly reduce metal usage, while maintaining or improving device efficiencies when compared to traditional nanoparticle-based inks. The new pastes will do so by: 1) lowering the finger resistivity and precious metals usage by printing much denser (and therefore thinner/less material) metal films than possible with traditional particle-based screen-printed pastes; 2) decreasing the firing temperature to help preserve passivation; and 3) enabling a path to move the TW-scale PV industry from Ag to other materials including Ni, Cu, and Ni/Cu alloy pastes while continuing to leverage capital investment and expertise in screen printing metallization.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

The Many-Body Expansion for Metals: II. Nonadditive Terms in Clusters Composed of Metals with n s 1 , n s 2 , and n s 2 p 1 Configurations

The many-body expansion (MBE) was applied to homometallic and heterometallic trimers of metals with ns 1 , ns 2 , and ns 2 p 1 configurations to investigate its convergence, the magnitude and nature (stabilizing/destabilizing) of the individual terms and seek an understanding of their variation across the different families of clusters. In particular, we examined the series of alkali metals (Li 3 , Na 3 , K 3 , Li 2 Na, LiNa 2 ), alkali metal borides (Li 2 B and LiB 2 ), and alkaline earth metals (Be 3 , Be 2 Mg, BeMg 3 , and Mg 3 ) trimers, as well as sodium clusters Na n , n = 2–5. Here, we found that there is no uniform contribution (stabilizing or destabilizing) across the series in the different families of trimers. For instance, the 2-B term stabilizes the ground states of the Na 3 (doublet), Na 4 (singlet), and Na 5 (doublet) clusters, and the 3-B term destabilizes them; however, the opposite holds for the quartet state of the Li 3 , Li 2 Na, LiNa 2 , and Na 3 clusters (destabilizing 2-B, stabilizing 3-B). Substituting Li with B in the quartet state of Li 3 results in a significant reduction of the 3-B term amounting to 16% (Li 2 B) and 5% (LiB 3 ) of the binding energy. On the contrary, the ground states of the alkaline earth metal clusters (Be 3 , Be 2 Mg, BeMg 3 , and Mg 3 ) are stabilized by the 3-B term, while the 2-B term destabilizes them. Overall, we find that the 3-B terms significantly stabilize the high-spin multiplicity states of the ns 1 configurations and the low-spin states of the ns 2 configurations. Finally, as the size of the metal increases, the contribution of the 3-B term to the binding energy decreases due to the longer metal–metal bond distances.

Alkali metals↗
NASA NTRS1993

(abstract) Fundamental Mechanisms of Electrode Kinetics and Alkali Metal Atom Transport at the Alkali Beta'-Alumina/Porous Electrode/Alkali Metal Vapor Three Phase Boundary

The mechanisms of electrode kinetics and mass transport of alkali metal oxidation and alkali metal cation reduction at the solid electrolyte/porous electrode boundary as well as alkali metal transport through porous metal electrodes has important applications in optimizing device performance in alkali metal thermal to electric converter (AMTEC) cells which are high temperature, high current density electrochemical cells. Basic studies of these processes also affords the opportunity to investigate a very basic electrochemical reaction over a wide range of conditions; and a variety of mass transport modes at high temperatures via electrochemical techniques. The temperature range of these investigations covers 700K to 1240K; the alkali metal vapor pressures range from about 10(sup -2) to 10(sup 2) Pa; and electrodes studied have included Mo, W, Mo/Na(sub 2)MoO(sub 4), W/Na(sub 2)WO(sub 4), WPt(sub x), and WRh(sub x) (1.0 < x < 6.0 ) with Na at Na-beta'-alumina, and Mo with K at K-beta'-alumina. Both liquid metal/solid electrolyte/alkali metal vapor and alkali metal vapor/solid electrolyte/vapor cells have been used to characterize the reaction and transport processes. We have previously reported evidence of ionic, free molecular flow, and surface transport of sodium in several types of AMTEC electrodes.

electrode kinetics thermal to electric conversion ↗
DOE OSTI2024

Metal–support interactions in metal oxide-supported atomic, cluster, and nanoparticle catalysis

Supported metal catalysts are essential to a plethora of processes in the chemical industry. The overall performance of these catalysts depends strongly on the interaction of adsorbates at the atomic level, which can be manipulated and controlled by the different constituents of the active material (i.e., support and active metal). The description of catalyst activity and the relationship between active constituent and the support, or metal–support interactions (MSI), in heterogeneous (thermo)catalysts is a complex phenomenon with multivariate (dependent and independent) contributions that are difficult to disentangle, both experimentally and theoretically. So-called “strong metal–support interactions” have been reported for several decades and summarized in excellent review articles. However, in recent years, there has been a proliferation of new findings related to atomically dispersed metal sites, metal oxide defects, and, for example, the generation and evolution of MSI under reaction conditions, which has led to the designation of (sub)classifications of MSI deserving to be critically and systematically evaluated. These include dynamic restructuring under alternating redox and reaction conditions, adsorbate-induced MSI, and evidence of strong interactions in oxide-supported metal oxide catalysts. Here, we review recent literature on MSI in oxide-supported metal particles to provide an up-to-date understanding of the underlying physicochemical principles that dominate the observed effects in supported metal atomic, cluster, and nanoparticle catalysts. Critical evaluation of different subclassifications of MSI is provided, along with discussions on the formation mechanisms, theoretical and characterization advances, and tuning strategies to manipulate catalytic reaction performance. We also provide a perspective on the future of the field, and we discuss the analysis of different MSI effects on catalysis quantitatively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

The metal to metal interface and its effect on adhesion and friction

The paper considers the interface between two bulk metals and the effect of this interface on adhesive bonding, resistance to tangential displacements, friction and the interfacial transport from one surface to another. Using Auger emission spectroscopy, field ion microscopy, and low energy electron diffraction techniques, the influence of surface orientation, lattice registry, crystal lattice structure and defects, metal surface chemistry and alloying on the characteristics of the interface was studied for noble, platinum, transition, and Group 4B metals. With dissimilar metals in contact, epitaxial transfer of the cohesively weaker to the cohesively stronger metal has been observed. Surface chemical activity of the noble and platinum metals is shown to affect interfacial behavior as does a valence bonding in the transition metals, and the degree of metallic nature in the Group 4B elements. Alloying elements, e.g., Si and Fe, can alter interfacial behavior by segregation to the surface of metals or by altering bulk properties such as crystal transformation kinetics.

Buckley, D. H.↗
NASA NTRS1978

Friction and metal transfer for single-crystal silicon carbide in contact with various metals in vacuum

Sliding friction experiments were conducted with single-crystal silicon carbide in contact with transition metals (tungsten, iron, rhodium, nickel, titanium, and cobalt), copper, and aluminum. Results indicate the coefficient of friction for a silicon carbide-metal system is related to the d bond character and relative chemical activity of the metal. The more active the metal, the higher the coefficient of friction. All the metals examined transferred to the surface of silicon carbide in sliding. The chemical activity of metal to silicon and carbon and shear modulus of the metal may play important roles in metal transfer and the form of the wear debris. The less active and greater resistance to shear the metal has, with the exception of rhodium and tungsten, the less transfer to silicon carbide.

Miyoshi, K.↗
NASA NTRS1993

Experimental partitioning of Zr, Ti, and Nb between silicate liquid and a complex noble metal alloy and the partitioning of Ti between perovskite and platinum metal

El Goresy et al.'s observation of Nb, Zr, and Ta in refractory platinum metal nuggets (RPMN's) from Ca-Al-rich inclusions (CAI's) in the Allende meteorite led them to propose that these lithophile elements alloyed in the metallic state with noble metals in the early solar nebula. However, Grossman pointed out that the thermodynamic stability of Zr in the oxide phase is vastly greater than metallic Zr at estimated solar nebula conditions. Jones and Burnett suggested this discrepancy may be explained by the very non-ideal behavior of some lithophile transition elements in noble metal solutions and/or intermetallic compounds. Subsequently, Fegley and Kornacki used thermodynamic data taken from the literature to predict the stability of several of these intermetallic compounds at estimated solar nebula conditions. Palme and Schmitt and Treiman et al. conducted experiments to quantify the partitioning behavior of certain lithophile elements between silicate liquid and Pt-metal. Although their results were somewhat variable, they did suggest that Zr partition coefficients were too small to explain the observed 'percent' levels in some RPMN's. Palme and Schmitt also observed large partition coefficients for Nb and Ta. No intermetallic phases were identified. Following the work of Treiman et al., Jurewicz and Jones performed experiments to examine Zr, Nb, and Ti partitioning near solar nebula conditions. Their results showed that Zr, Nb, and Ti all have an affinity for the platinum metal, with Nb and Ti having a very strong preference for the metal. The intermetallic phases (Zr,Fe)Pt3, (Nb,Fe)Pt3, and (Ti,Fe)Pt3 were identified. Curiously, although both experiments and calculations indicate that Ti should partition strongly into Pt-metal (possibly as TiPt3), no Ti has ever been observed in any RPMN's. Fegley and Kornacki also noticed this discrepancy and hypothesized that the Ti was stabilized in perovskite which is a common phase in Allende CAI's.

Jurewicz, Stephen R.↗