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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A Tunable Multivariate Metal–Organic Framework as a Platform for Designing Photocatalysts

Catalysts for photochemical reactions underlie many foundations in our lives, from natural light harvesting to modern energy storage and conversion, including processes such as water photolysis by TiO 2 . Recently, metal–organic frameworks (MOFs) have attracted large interest within the chemical research community, as their structural variety and tunability yield advantages in designing photocatalysts to address energy and environmental challenges. Here, we report a series of novel multivariate metal–organic frameworks (MTV-MOFs), denoted as MTV-MIL-100. They are constructed by linking aromatic carboxylates and AB 2 OX 3 bimetallic clusters, which have ordered atomic arrangements. Synthesized through a solvent-assisted approach, these ordered and multivariate metal clusters offer an opportunity to enhance and fine-tune the electronic structures of the crystalline materials. Moreover, mass transport is improved by taking advantage of the high porosity of the MOF structure. Combining these key advantages, MTV-MIL-100(Ti,Co) exhibits a high photoactivity with a turnover frequency of 113.7 mol H2 gcat. –1 min –1 , a quantum efficiency of 4.25%, and a space time yield of 4.96 × 10 –5 in the photocatalytic hydrolysis of ammonia borane. Bridging the fields of perovskites and MOFs, this work provides a novel platform for the design of highly active photocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? A Study Using Near-Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds

Transition metal compounds are traditionally considered to be challenging for standard quantum chemistry approximations like coupled cluster (CC) theory, which are usually employed to validate lower level methods like density functional theory (DFT). To explore this issue, we present a database of bond dissociation energies (BDEs) for 74 spin states of 69 diatomic species containing a 3d transition metal atom and a main group element, in the moderately sized def2-SVP basis. The presented BDEs appear to have an (estimated) 3σ error less than 1 kJ/mol relative to the exact solutions to the nonrelativistic Born-Oppenheimer Hamiltonian. These benchmark values were used to assess the performance of a wide range of standard single reference CC models, as the results should be beneficial for understanding the limitations of these models for transition metal systems. We find that interactions between metals and monovalent ligands like hydride and fluoride are well described by CCSDT. Similarly, CCSDTQ appears to be adequate for bonds between metals and nominally divalent ligands like oxide and sulfide. However, interactions with polyvalent ligands like nitride and carbide are more challenging, with even CCSDTQ(P)Λ yielding errors on the scale of a few kJ/mol. We also find that many perturbative and iterative approximations to higher order terms either yield disappointing results or actually worsen the performance relative to the baseline low level CC method, indicating that complexity does not always guarantee accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Metal-promoted Mo 6 S 8 clusters: a platform for probing ensemble effects on the electrochemical conversion of CO 2 and CO to methanol

Presented in this paper is an investigation of a promising ternary metal sulfide catalyst that is capable of electrochemically converting CO 2 to liquid and gas fuels such as methanol and hydrogen. When promoted by copper, an extended structure of Chevrel-phase Mo 6 S 8 clusters is capable of reducing CO 2 and CO to methanol in aqueous conditions with an overpotential of –0.4 V vs. RHE. H 2 gas is simultaneously and preferentially evolved during this process, contributing to total current densities as high as 35 mA cm –2 . It has been observed that Cu 2 Mo 6 S 8 displays unique catalytic activity in terms of product selectivity, and we attribute this activity to molybdenum sulfide cluster units based on the results of structural, electronic, and electroanalytical characterization. Also discussed is the formulation of an interesting electronic structure–function correlation founded on the basis of X-ray absorption spectroscopic analyses and corroborated by the results of electroanalytical evaluation, where it has been observed that introduction of metal promoting species into the Chevrel-phase framework encourages charge transfer into cluster chalcogen sites.

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

Cu site differentiation in tetracopper(I) sulfide clusters enables biomimetic N 2 O reduction

Copper clusters feature prominently in both metalloenzymes and synthetic nanoclusters that mediate catalytic redox transformations of gaseous small molecules. Such reactions are critical to biological energy conversion and are expected to be crucial parts of renewable energy economies. However, the precise roles of individual metal atoms within clusters are difficult to elucidate, particularly for cluster systems that are dynamic under operating conditions. Here, we present a metal site-specific analysis of synthetic Cu 4 (μ 4 -S) clusters that mimic the Cu Z active site of the nitrous oxide reductase enzyme. Leveraging the ability to obtain structural snapshots of both inactive and active forms of the synthetic model system, we analyzed both states using resonant X-ray diffraction anomalous fine structure (DAFS), a technique that enables X-ray absorption profiles of individual metal sites within a cluster to be extracted independently. Using DAFS, we found that a change in cluster geometry between the inactive and active states is correlated to Cu site differentiation that is presumably required for efficient activation of N 2 O gas. More precisely, we hypothesize that the Cu δ+ ∙∙∙Cu δ- pairs produced upon site differentiation are poised for N 2 O activation, as supported by computational modeling. These results provide an unprecedented level of detail on the roles of individual metal sites within the synthetic cluster system and how those roles interplay with cluster geometry to impact the reactivity function. We expect this fundamental knowledge to inform understanding of metal clusters in settings ranging from (bio)molecular to nanocluster to extended solid systems involved in energy conversion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2004

Anchoring the Population II Distance Scale: Accurate Ages for Globular Clusters

The metal-poor stars in the halo of the Milky Way galaxy were among the first objects formed in our Galaxy. These Population II stars are the oldest objects in the universe whose ages can be accurately determined. Age determinations for these stars allow us to set a firm lower limit, to the age of the universe and to probe the early formation history of the Milky Way. The age of the universe determined from studies of Population II stars may be compared to the expansion age of the universe and used to constrain cosmological models. The largest uncertainty in estimates for the ages of stars in our halo is due to the uncertainty in the distance scale to Population II objects. We propose to obtain accurate parallaxes to a number of Population II objects (globular clusters and field stars in the halo) resulting in a significant improvement in the Population II distance scale and greatly reducing the uncertainty in the estimated ages of the oldest stars in our galaxy. At the present time, the oldest stars are estimated to be 12.8 Gyr old, with an uncertainty of approx. 15%. The SIM observations obtained by this key project, combined with the supporting theoretical research and ground based observations outlined in this proposal will reduce the estimated uncertainty in the age estimates to 5%).

Chaboyer, Brian C.↗
DOE OSTI2023

USc 2 C 2 and USc 2 NC Clusters with U–C Triple Bond Character Stabilized Inside Fullerene Cages

The chemistry of f-block metal–carbon multiple bonds is underdeveloped compared to well-established carbene complexes of the d-block transition metals. Herein, we report two new actinide-rare earth mixed metal carbides and nitrogen carbide cluster fullerenes, USc 2 C 2 @D 5h (6)-C 80 and USc 2 NC@D 5h (6)-C 80 , which contain U–C bonds with triple bond character and were successfully synthesized and characterized by mass spectrometry, UV–vis–NIR spectroscopy, Fourier transform infrared spectroscopy, single crystal X-ray diffraction, and DFT calculations. Crystallographic studies show that the two previously unreported clusters, USc 2 C 2 and USc 2 NC, are stabilized in the D 5h (6)-C 80 carbon cage and adopt unique trifoliate configurations, in which C 2 /NC units are almost vertically inserted into the plane defined by the U and two Sc atoms. Combined experimental and theoretical studies further reveal the bonding structure of USc 2 C 2 and USc 2 NC, which contain C=U(VI)=C and C=U(V)=N bonding motifs. The electronic structures of the two compounds are determined as U 6+ (Sc 2 ) 6+ (C 4– ) 2 @D 5h (6)-C 80 4– and U 5+ (Sc 2 ) 6+ (N) 3– (C) 4– @D 5h (6)-C 80 4– , respectively. Quantum-chemical studies confirm that the U–C bonds in both molecules show unprecedented multicenter triple-bond character. Furthermore, the discovery of this unique U–C multiple bond offers a deeper understanding of the fundamentals of uranium chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Discovery of a Cool, Metal-rich Gas Reservoir in the Outskirts of z ≈ 0.5 Clusters

We built the first-ever statistically significant sample of ≈80,000 background quasar–foreground cluster pairs to study the cool, metal-rich gas in the outskirts (>R 500 ) of z ≈ 0.5 clusters with a median mass of ≈10 14.2 M ⊙ . The sample was obtained by crossmatching the Sloan Digital Sky Survey (SDSS) cluster catalog of Wen & Han and the SDSS quasar catalog of Lyke et al. The median impact parameter (ρcl) of the clusters from the quasar sightlines is 2.4 Mpc (median ρ cl /R 500 = 3.6). A strong Mg II, along with marginal Fe II, absorption is detected in the mean and median stacked spectra of the quasars with a total Mg II rest-frame equivalent width (${W}_{r}^{2796+2803}$) of 0.034 ± 0.005 Å (7σ) and 0.010 ± 0.003 Å (3σ), respectively. The ${W}_{r}^{2796+2803}$ shows a declining trend with increasing ρcl and ρcl/R 500 , but does not show any significant trend with mass (M 500 ) or redshift (z cl ) within the small M500 and z cl ranges probed here. The Mg II absorption signal and the trends persist even if we exclude the quasar–cluster pairs where the background quasars may be probing the circumgalactic medium of bright galaxies with impact parameters <300 kpc. The Mg II (and Fe II) absorption reported here is the first detection of its kind. It indicates the presence of a cool, metal-rich gas reservoir surrounding galaxy clusters out to several R 500 . We suggest that the metal-rich gas in the cluster outskirts arise from stripped materials and that gas stripping may be important out to large clustocentric distances (>3R 500 ).

Intergalactic medium↗
NASA NTRS1994

The origin and evolution of short-period Miras in the solar neighborhood: Constraints on the life cycle of old stars

The spatial distribution of the short-period (P less than 300 days) oxygen-rich Miras in the solar neighborhood can be fitted with an exponential scale height above the Galactic plane of about 600 pc. Using the Gliese catalog of local main-sequence stars, we estimate that the density of suitable G-type progenitor dwarfs within 20 pc of the Sun for these short-period Miras is 6 x 10(exp -4)/cu pc. The portion of the H-R diagram near the main-sequence turnoff of these velocity-selected Gliese stars is intermediate between that of the old open cluster NGC 188 and that of the metal-rich globular cluster, 47 Tuc. We infer that the main-sequence progenitors of the short-period Miras have masses near 1.0 solar mass, and we estimate that these Miras have ages approximately 9 x 10(exp 9). We also identify a few old disk red giants in the neighborhood of the Sun. On the basis of very limited information, we estimate that the total amount of mass lost from these stars during their first ascent up the red giant branch is less than or equal to 0.1 solar mass. We derive a duration of the short-period Mira phase of close to 5 x 10(exp 5) yr. This estimate for the duration of the short period Mira phase is longer than our estimate of 2 x 10(exp 5) yr for the duration of the Mira phase for stars with periods longer than 300 days. From their infrared colors, we estimate a typical mass-loss rate from the short-period Miras of approximately 1 x 10(exp -7) solar mass/yr.

Jura, M.↗
NASA NTRS1991

The metal abundance and specific energy of intracluster gas

The hot gas in the cores of rich galaxy clusters is metal-rich with nearly solar abundances of metals. It is not clear whether the metals were shed from galaxies via protogalactic winds or via ram-pressure stripping. It has been suggested that if metals were injected via centrally concentrated stripping, the overall abundances could be much less than those observed in cluster cores, diminishing the degree of stellar processing required. The observed energetics of intracluster gas can be used to deduce the metal injection mechanism, which in turn may allow the global metal abundance uncertainty to be resolved in the absence of spatially resolved X-ray spectra. Existing X-ray spectral and surface brightness data for galaxy clusters indicate that the gas in cool clusters has substantially greater specific energy than could have been gained through cluster collapse. Supernovae-driven protogalactic winds can provide this extra energy, while ram-pressure stripping cannot. Such protogalactic winds will distribute metals fairly homogeneously. Much processing of gas through stars is then required, with protogalaxies losing perhaps one-half of their initial luminous mass in metal-rich winds. Furthermore, the oxygen-to-iron ratio observed in two clusters indicates that the bulk of the iron in cluster gas was produced by Type II supernovae, not Type I supernovae, as is usually supposed.

White, Raymond E., III↗
NASA NTRS1986

Spectroscopy of the globular clusters in M87

With a velocity dispersion of 370 + or - 50 km/sec the globular cluster system of M87 is kinematically hotter than the stars in the giant elliptical itself. This is consistent with the clusters' shallower density distribution for isotropic orbits. The mean metallicity of the 27 clusters in the sample analyzed here is no more than a factor of 2 more metal rich than the cluster system of the Milky Way, but considerably more metal poowr than the integrated starlight in the field at a radius of 1' from the center of M87. There is no evidence for the existence of young clusters in the system. The mass-radius relation between 1' and 5' required to contain the globular clusters joins on to that required to contain the hot gas around M87.

Mould, J. R.↗
NASA NTRS1987

Spectroscopy of the globular clusters in M87

With a velocity dispersion of 370 + or - 50 km/sec the globular cluster system of M87 is kinematically hotter than the stars in the giant elliptical itself. This is consistent with the clusters' shallower density distribution for isotropic orbits. The mean metallicity of the 27 clusters in the sample analyzed here is no more than a factor of 2 more metal rich than the cluster system of the Milky Way, but considerably more metal poor than the integrated starlight in the field at a radius of 1' from the center of M87. There is no evidence for the existence of young clusters in the system. The mass-radius relation between 1' and 5' required to contain the globular clusters joins on to that required to contain the hot gas around M87.

Mould, J. R.↗
NASA NTRS1999

The Second Most Distant Cluster of Galaxies in the Extended Medium Sensitivity Survey

We report on our ASCA, Keck, and ROSAT observations of MS 1137.5+6625, the second most distant cluster of galaxies in the Einstein Extended Medium Sensitivity Survey (EMSS), at redshift 0.78. We now have a full set of X-ray temperatures, optical velocity dispersions, and X-ray images for a complete, high-redshift sample of clusters of galaxies drawn from the EMSS. Our ASCA observations of MS 1137.5 +6625 yield a temperature of 5.7 (+2.1)(-1.1) keV and a metallicity of 0.43 (+40)(-3.7) solar, with 90% confidence limits. Keck II spectroscopy of 22 cluster members reveals a velocity dispersion of 884 (+185)(-124) km 24/s. This cluster is the most distant in the sample with a detected iron line. We also derive a mean abundance at z = 0.8 by simultaneously fitting X-ray data for the two z = 0.8 clusters, and obtain an abundance of Z(sub Fe) = 0.33 (+.26)(-.23). Our ROSAT observations show that MS 1137.5+6625 is regular and highly centrally concentrated. Fitting of a Beta model to the X-ray surface brightness yields a core radius of only 71/h kpc (q(sub o) = 0.1) with Beta = 0.70(+.45)(-.15) The gas mass interior to 0.5/h Mpc is thus 1.2 (+0.2)(-0.3) X 10(exp 13) h(exp - 5/2) Solar Mass (q(sub o) = 0.1). If the cluster's gas is nearly isothermal and in hydrostatic equilibrium with the cluster potential, the total mass of the cluster within this same region is 2.1(+1.5)(-0.8) X 10exp 14)/h Solar Mass, giving a gas fraction of 0.06 +/-0.04 h (exp -3/2). This cluster is the highest redshift EMSS cluster showing evidence for a possible cooling flow (about 20-400 Solar Mass/yr). The velocity dispersion, temperature, gas fraction, and iron abundance of MS 1137.5+6625 are all statistically the same as those properties in lower red- shift clusters of similar luminosity. With this cluster's temperature now in hand, we derive a high-redshift temperature function for EMSS clusters at 0.5 < z < 0.9 and compare it with temperature functions at lower redshifts, showing that the evolution of the temperature function is relatively modest. Supplementing our high-redshift sample with other data from the literature, we demonstrate that neither the cluster luminosity-temperature relation, nor cluster metallicities, nor the cluster gas evolved with redshift. The very modest degree of evolution in the luminosity-temperature relation inferred from these data is inconsistent with the absence of evolution in the X-ray luminosity functions derived from ROSAT cluster surveys if a critical density structure formation model is assumed.

Donahue, Megan↗
DOE OSTI2023

The kinematics, metallicities, and orbits of six recently discovered Galactic star clusters with Magellan/M2FS spectroscopy

ABSTRACT We present Magellan/M2FS spectroscopy of four recently discovered Milky Way star clusters (Gran 3/Patchick 125, Gran 4, Garro 01, and LP 866) and two newly discovered open clusters (Gaia 9 and Gaia 10) at low Galactic latitudes. We measure line-of-sight velocities and stellar parameters ([Fe/H], log g, Teff, and [Mg/Fe]) from high-resolution spectroscopy centred on the Mg triplet and identify 20–80 members per star cluster. We determine the kinematics and chemical properties of each cluster and measure the systemic proper motion and orbital properties by utilizing Gaia astrometry. We find Gran 3 to be an old, metal-poor (mean metallicity of [Fe/H] = −1.83) globular cluster located in the Galactic bulge on a retrograde orbit. Gran 4 is an old, metal-poor ([Fe/H] = −1.84) globular cluster with a halo-like orbit that happens to be passing through the Galactic plane. The orbital properties of Gran 4 are consistent with the proposed LMS-1/Wukong and/or Helmi streams merger events. Garro 01 is metal-rich ([Fe/H] = −0.30) and on a near-circular orbit in the outer disc but its classification as an open cluster or globular cluster is ambiguous. Gaia 9 and Gaia 10 are among the most distant known open clusters at $R_{\mathrm{GC}}\sim 18,~21.2~\mathrm{\, kpc}$ and most metal-poor with [Fe/H] ∼−0.50, −0.34 for Gaia 9 and Gaia 10, respectively. LP 866 is a nearby, metal-rich open cluster ([Fe/H] = +0.10). The discovery and confirmation of multiple star clusters in the Galactic plane shows the power of Gaia astrometry and the star cluster census remains incomplete.

Pace, Andrew B. (ORCID:0000000260218760)↗
DOE OSTI2020

Prediction of Structures and Atomization Energies of Coinage Metals, (M)n, n < 20: Extrapolation of Normalized Clustering Energies to Predict the Cohesive Energy

The geometries of the group 11 coinage metals (n = 2-20) were optimized to determine the lowest energy isomers for each cluster size, singlets for even numbers and doublets for odd numbers. For copper and silver, 2-D (planar) geometries were favored up to n = 6. For gold, 2D (planar) geometries were favored up to n = 13. Normalized clustering energies were plotted as a function of cluster size (n-1/3, for n = 4-20) with various DFT functionals and the CCSD(T)-F12b method and were extrapolated to predict the bulk cohesive energy. In the case of copper and silver, there is excellent agreement between the cohesive energies predicted at the CCSD(T)-F12b level of theory and the experimental values. For gold, the CCSD(T)-F12b values needed to be corrected for spin-orbit relativistic effects to obtain good agreement with experiment. Electronic properties including the HOMO-LUMO gaps for the even clusters and the spin densities for the odd clusters were calculated. The lowest gap is predicted to occur for n = 16 where the HOMO and LUMO are very similar in shape.

Persuad, Rudradatt R.↗
DOE OSTI2025

Fundamental Interactions of Bimetallic Cu x Pd y ( x + y = 4) Clusters Supported on the α-WC(0001) Surface and Their Performance for CO 2 Adsorption and Dissociation

The tungsten carbide α-WC(0001) surface, an active system for the activation of H 2 and important hydrogenation processes involving unsaturated hydrocarbons, can serve as a support of bimetallic clusters to produce materials with unique catalytic properties, opening routes for a wide range of technical applications. In particular, Cu x Pd y clusters are of particular interest because they combine metals with different properties. A stochastic method was applied to obtain the geometry of Cu x Pd y (x + y = 4) bare clusters, evaluating thousands of possibilities to obtain stable structures, yielding one isomer for Cu 4 , Cu 2 Pd 2 , Cu 1 Pd 3 , and Pd 4 and two isomers for Cu 3 Pd 1 . These clusters were supported on C and W terminations of the tungsten carbide (0001) surface, exploring all of the binding possibilities. The adsorption energies on the C and W terminations are in the ranges from −2.51 to −3.02 eV and from −2.26 to −3.30 eV, respectively. The strongest and weakest binding was seen for monometallic Cu 4 and Pd 4 clusters on both C and W terminations, while the Cu-Pd bimetallics have intermediate adsorption energies but lack a clear trend in terms of composition. The location of Cu x Pd y clusters over the (0001) surface induces a decrease in the work function relative to the pristine surface, while the cluster-surface Bader charge transfer and variations in the partial density of states point to changes in the electronic structure of the carbide atoms upon binding of the metallic clusters. The d-band center of the Cu x Pd y deposited on WC(0001) indicates an intermediate reactivity among Cu(111) and Pd(111) surfaces, modulating the reactivity with small numbers of Cu and Pd atoms, i.e., atom economy in catalyst design. The likelihood of existence of the most stable Cu x Pd y (x + y = 4) clusters in the temperature range of 298-400 K is 100%. The composite Cu x Pd y /α-WC(0001) (x + y = 4), is a nontrivial system since 22 isomers are needed to completely describe its structural properties. Among the isomers, seven structures are necessary to represent Cu 3 Pd 1 /α-WC(0001), five for Pd 4 /α-WC(0001), two for Cu 4 /α-WC(0001), and four for Cu 2 Pd 2 /α-WC(0001) and Cu 1 Pd 3 /α-WC(0001). The large number of cluster isomers supported on the tungsten carbide surface opens the door for several applications in the heterogeneous catalysis of the Cu x Pd y /α-WC(0001) composite, with the possibility of modulating the geometric, electronic, and chemical properties according to a desired application. Test studies for the adsorption of CO 2 indicate that the Cu x Pd y /α-WC(0001) composites are highly active for the adsorption and decomposition of the molecule, with bimetallic and admetal-carbide interactions playing a key role in the binding performance. In conclusion, this high activity indicates that these systems should be useful as catalysts for the conversion of CO 2 to oxygenates or light alkanes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Sub-Nanometer Nanoclusters of Copper Atop Single-Atom Copper Moieties toward Electrochemical CO 2 Hydrogenation to Methane

The electrochemical CO 2 reduction (eCO 2 R) offers a compelling route for converting CO 2 into value-added fuels and chemicals. Among CO 2 -derived products, methane (CH 4 ) occupies a distinct position, serving both as a key intermediate for emerging cascade electro-oxidation to oxygenates and as a strategically important extraterrestrial fuel that can be generated in situ from off-planet CO 2 resources. Although Cu-based catalysts capable of selectively producing CH 4 have been reported, they seldom sustain high selectivity at practically relevant current densities. Here, we created a single-step co-pyrolysis strategy toward generating and anchoring Cu sub-nanometer clusters (Cu SNC ) atop Cu-N x single-atom (SA) motifs embedded within N-doped carbon (NC), with controllable nanostructures through tuning of the synthesis parameters. Complementary spectroscopic analyses and density functional theory (DFT) calculations help reveal a structure−activity correlation that could guide the catalyst design. The Cu SNC @NC sample synthesized at 550 °C pyrolysis temperature (best described and modeled as Cu 3 -CuN 4 domains) represents the most effective combination of cluster size, metal-nitrogen coordination, and adsorption energetics needed to selectively promote CH 4 generation versus other eCO 2 R products. Incorporating pulsed electrolysis and hydrophobicity-modulated transport tuning at the triple-phase boundary (TPB) further enhanced CH 4 production achieving a partial CH 4 current density of ∼321 mA cm −2 , 53% Faradaic efficiency (FECH 4 ), and less than 4% combined FE for other eCO 2 R products, simplifying downstream CH 4 purification or upgrading. This work establishes generalizable principles for controlling Cu cluster atomicity and metal−nitrogen coordination, both of which are recognized determinants of CH 4 -efficient eCO 2 R.

CH4 production↗