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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Role of Metal Selection in the Radiation Stability of Isostructural M-UiO-66 Metal–Organic Frameworks

Robust and versatile metal–organic frameworks (MOFs) have emerged as sophisticated scaffolds to meet the critical needs of the nuclear community, but their performance depends on their underexplored structural integrities in high- radiation fields. The contributions of selected metal nodes in the radiation stability of MOFs within the isostructural M-UiO-66 series (where M = Zr, Ce, Hf, Th, and Pu; Zr-UiO-66 experiments were executed in a previous work) have been determined. Ce-, Hf-, and Th-UiO-66 MOF samples were irradiated via gamma and He-ion methodologies to obtain doses up to 3 MGy and 85 MGy, respectively, the latter strikingly higher than that obtained in most other studies. Appreciable self-irradiation constituted the total absorbed doses, up to 31 MGy of the gamma-irradiated Pu-UiO-66 samples. Structural degradation was ascertained by powder X-ray diffraction, X-ray total scattering, vibrational spectroscopy, and, where possible, N 2 physisorption isotherms. Diffuse reflectance infrared Fourier transform spectroscopy provided atomic-level mechanistic insights to reveal that the node-linker connection was most susceptible to radiation damage. Density functional theory calculations were performed on cluster models to evaluate the binding energy of the linkers to each metal node. Here, while the isostructures disclosed the same breakdown signatures, distinct radiation sensitivity as a function of metal selection was evident and followed the trend Hf-UiO-66 ~ Zr-UiO-66 > Th-UiO-66 > Pu-UiO-66 > Ce-UiO-66. We anticipate that these endeavors will contribute to the rational design of radiation-resistant materials for targeted applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Spatial and Kinematic Clustering of Stars in the Galactic Disk

The Galactic disk is expected to be spatially and kinematically clustered on many scales due to both star formation and the Galactic potential. In this work we calculate the spatial and kinematic two-point correlation functions (TPCF) using a sample of 1.7 × 10 6 stars with radial velocities from Gaia DR2. Clustering is detected on spatial scales of 1–300 pc and a velocity scale of 15 km s –1 . After removing bound structures, the data have a power-law index of γ ≈ –1 for 1 pc < Δr < 100 pc and γ ≲ –1.5 for Δr > 100 pc. We interpret these results with the aid of a star-by-star simulation of the Galaxy, in which stars are born in clusters orbiting in a realistic potential that includes spiral arms, a bar, and giant molecular clouds. We find that the simulation largely agrees with the observations at most spatial and kinematic scales. In detail, the TPCF in the simulation is shallower than the data at ≲20 pc scales, and steeper than the data at ≳30 pc. We also find a persistent clustering signal in the kinematic TPCF for the data at large Δv (>5 km s –1 ) that is not present in the simulations. We speculate that this mismatch between observations and simulations may be due to two processes: hierarchical star formation and transient spiral arms. Furthermore, we also predict that the addition of ages and metallicities measured with a precision of 50% and 0.05 dex, respectively, will enhance the clustering signal beyond current measurements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

IDCS J1426.5+3508: THE MOST MASSIVE GALAXY CLUSTER AT z > 1.5

We present a deep (100 ks) Chandra observation of IDCS J1426.5+3508, a spectroscopically confirmed, infrared-selected galaxy cluster at z = 1.75. This cluster is the most massive galaxy cluster currently known at z > 1.5, based on existing Sunyaev–Zel’dovich (SZ) and gravitational lensing detections. We confirm this high mass via a variety of X-ray scaling relations, including T{sub X}–M, f{sub g}–M, Y{sub X}–M, and L{sub X}–M, finding a tight distribution of masses from these different methods, spanning M{sub 500} = 2.3–3.3 × 10{sup 14}M{sub ⊙}, with the low-scatter Y{sub X}-based mass M{sub 500,Y{sub X}} = 2.6{sub −0.5}{sup +1.5}×10{sup 14} M{sub ⊙}. IDCS J1426.5+3508 is currently the only cluster at z > 1.5 for which X-ray, SZ, and gravitational lensing mass estimates exist, and these are in remarkably good agreement. We find a relatively tight distribution of the gas-to-total mass ratio, employing total masses from all of the aforementioned indicators, with values ranging from f{sub gas,500} = 0.087–0.12. We do not detect metals in the intracluster medium (ICM) of this system, placing a 2σ upper limit of Z(r 1, and the first known cool core cluster at z > 1.2. The offset of this core from the large-scale centroid suggests that this cluster has had a relatively recent (≲500 Myr) merger/interaction with another massive system.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1988

The age of the galactic disk

The galactic disk is a dissipative structure and must, therefore be younger than the halo if galaxy formation generally proceeds by collapse. Just how much younger the oldest stars in the galactic disk are than the oldest halo stars remains an open question. A fast collapse (on a time scale no longer than the rotation period of the extended protogalaxy) permits an age gap of the order of approximately 10 to the 9th power years. A slow collapse, governed by the cooling rate of the partially pressure supported falling gas that formed into what is now the thick stellar disk, permits a longer age gap, claimed by some to be as long as 6 Gyr. Early methods of age dating the oldest components of the disk contain implicit assumptions concerning the details of the age-metallicity relation for stars in the solar neighborhood. The discovery that this relation for open clusters outside the solar circle is different that in the solar neighborhood (Geisler 1987), complicates the earlier arguments. The oldest stars in the galactic disk are at least as old as NGC 188. The new data by Janes on NGC 6791, shown first at this conference, suggest a disk age of at least 12.5 Gyr, as do data near the main sequence termination point of metal rich, high proper motion stars of low orbital eccentricity. Hence, a case can still be made that the oldest part of the galactic thick disk is similar in age to the halo globular clusters, if their ages are the same as 47 Tuc.

Sandage, Allan↗
DOE OSTI2013

THE INTRIGUING STELLAR POPULATIONS IN THE GLOBULAR CLUSTERS NGC 6388 AND NGC 6441

NGC 6388 and NGC 6441 are two massive Galactic bulge globular clusters that share many properties, including the presence of an extended horizontal branch (HB), quite unexpected because of their high metal content. In this paper we use Hubble Space Telescope's WFPC2, ACS, and WFC3 images and present a broad multicolor study of their stellar content, covering all main evolutionary branches. The color-magnitude diagrams (CMDs) give compelling evidence that both clusters host at least two stellar populations, which manifest themselves in different ways. NGC 6388 has a broadened main sequence (MS), a split sub-giant branch (SGB), and a split red giant branch (RGB) that becomes evident above the HB in our data set; its red HB is also split into two branches. NGC 6441 has a split MS, but only an indication of two SGB populations, while the RGB clearly splits in two from the SGB level upward, and no red HB structure. The multicolor analysis of the CMDs confirms that the He difference between the two main stellar populations in the two clusters must be similar. This is observationally supported by the HB morphology, but also confirmed by the color distribution of the stars in the MS optical band CMDs. However, a MS split becomes evident in NGC 6441 using UV colors, but not in NGC 6388, indicating that the chemical patterns of the different populations are different in the two clusters, with C, N, and O abundance differences likely playing a major role. We also analyze the radial distribution of the two populations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Variable stars in the VVV globular clusters. I. 2MASS-GC 02 and Terzan 10

The VISTA Variables in the Vía Láctea (VVV) ESO Public Survey is opening a new window to study inner Galactic globular clusters (GCs) using their variable stars. These GCs have been neglected in the past due to the difficulties caused by the presence of elevated extinction and high field stellar densities in their lines of sight. However, the discovery and study of any present variables in these clusters, especially RR Lyrae stars, can help to greatly improve the accuracy of their physical parameters. It can also help to shed some light on the questions raised by the intriguing Oosterhoff dichotomy in the Galactic GC system. In a series of papers we plan to explore variable stars in the GCs falling inside the field of the VVV survey. In this first paper, we search for and study the variables present in two highly reddened, moderately metal-poor, faint, inner Galactic GCs: 2MASS-GC 02 and Terzan 10. We report the discovery of sizable populations of RR Lyrae stars in both GCs. We use near-infrared period–luminosity relations to determine the color excess of each RR Lyrae star, from which we obtain both accurate distances to the GCs and the ratios of the selective-to-total extinction in their directions. We find the extinction toward both clusters to be elevated, non-standard, and highly differential. We also find both clusters to be closer to the Galactic center than previously thought, with Terzan 10 being on the far side of the Galactic bulge. Finally, we discuss their Oosterhoff properties, and conclude that both clusters stand out from the dichotomy followed by most Galactic GCs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

THE GLOBULAR CLUSTER SYSTEM OF THE COMA CD GALAXY NGC 4874 FROM HUBBLE SPACE TELESCOPE ACS AND WFC3/IR IMAGING

We present new Hubble Space Telescope (HST) optical and near-infrared (NIR) photometry of the rich globular cluster (GC) system NGC 4874, the cD galaxy in the core of the Coma cluster (Abell 1656). NGC 4874 was observed with the HST Advanced Camera for Surveys in the F475W (g {sub 475}) and F814W (I {sub 814}) passbands and with the Wide Field Camera 3 IR Channel in F160W (H {sub 160}). The GCs in this field exhibit a bimodal optical color distribution with more than half of the GCs falling on the red side at g {sub 475}−I {sub 814} > 1. Bimodality is also present, though less conspicuously, in the optical-NIR I {sub 814}−H {sub 160} color. Consistent with past work, we find evidence for nonlinearity in the g {sub 475}−I {sub 814} versus I {sub 814}−H {sub 160} color–color relation. Our results thus underscore the need for understanding the detailed form of the color–metallicity relations in interpreting observational data on GC bimodality. We also find a very strong color–magnitude trend, or “blue tilt,” for the blue component of the optical color distribution of the NGC 4874 GC system. A similarly strong trend is present for the overall mean I {sub 814}−H {sub 160} color as a function of magnitude; for M {sub 814} < −10 mag, these trends imply a steep mass–metallicity scaling with Z∝M{sub GC}{sup 1.4±0.4}, but the scaling is not a simple power law and becomes much weaker at lower masses. As in other similar systems, the spatial distribution of the blue GCs is more extended than that of the red GCs, partly because of blue GCs associated with surrounding cluster galaxies. In addition, the center of the GC system is displaced by 4 ± 1 kpc toward the southwest from the luminosity center of NGC 4874, in the direction of NGC 4872. Finally, we remark on a dwarf elliptical galaxy with a noticeably asymmetrical GC distribution. Interestingly, this dwarf has a velocity of nearly −3000 km s{sup −1} with respect to NGC 4874; we suggest it is on its first infall into the cluster core and is undergoing stripping of its GC system by the cluster potential.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

HST/ACS IMAGING OF OMEGA CENTAURI: OPTICAL COUNTERPARTS OF CHANDRA X-RAY SOURCES

We present results of a search for optical counterparts of X-ray sources in and toward the globular cluster Omega Centauri (NGC 5139) using the Advanced Camera for Surveys (ACS) on the Hubble Space Telescope. The ACS data consist of a mosaic of Wide Field Channel images obtained using F625W, F435W, and F658N filters; with nine pointings we cover the central {approx}10' Multiplication-Sign 10' of the cluster and encompass 109 known Chandra sources. We find promising optical counterparts for 59 of the sources, {approx}40 of which are likely to be associated with the cluster. These include 27 candidate cataclysmic variables (CVs), 24 of which are reported here for the first time. Fourteen of the CV candidates are very faint, with absolute magnitudes in the range M {sub 625} =10.4-12.6, making them comparable in brightness to field CVs near the period minimum discovered in the Sloan Digital Sky Survey. Additional optical counterparts include three BY Dra candidates, a possible blue straggler, and a previously reported quiescent low-mass X-ray binary. We also identify 3 foreground stars and 11 probable active galactic nuclei. Finally, we report the discovery of a group of seven stars whose X-ray properties are suggestive of magnetically active binaries, and whose optical counterparts lie on or very near the metal-rich anomalous giant and subgiant branches in {omega} Cen. If the apparent association between these seven stars and the RGB/SGB-a stars is real, then the frequency of X-ray sources in this metal-rich population is enhanced by a factor of at least five relative to the other giant and subgiant populations in the cluster. If these stars are not members of the metal-rich population, then they bring the total number of red stragglers (also known as sub-subgiants) that have been identified in {omega} to Cen 20, the largest number yet known in any globular cluster.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

C 1 Chemistry on Metal Carbide Nanoparticles: Boosting the Conversion of CO 2 and CH 4

The studies described in this Perspective show that transition metal carbide (TMC) nanoparticles can be very useful for the activation of three molecules located at the heart of C 1 chemistry: H 2 , CH 4 , and CO 2 . They also can play a major role in the trapping and conversion of two major greenhouse gases. A combination of experiment and theory has shed light on the physical and chemical properties of these systems, which can be very different from those of bulk carbides. Molecular clusters of these compounds, which can be inserted inside the cages of zeolites or carbon nanotubes, have unsaturated metal and carbon atoms that frequently work in a cooperative way when dealing with hard-to-activate molecules, such as CH 4 and CO 2 . These molecular clusters can evolve into nanoparticles of small to medium size (<15 nm) that have unique carbon/metal ratios and structures not seen in the bulk metal carbides. Even when their structures are cuts from bulk lattices, the TMC nanoparticles have corner or edge atoms that are active for the cleavage and conversion of C–H and C–O bonds. In this paper, we cover experimental and theoretical studies with well-defined metal carbide nanoparticles prepared by different methods, free and supported on diverse substrates. The Perspective ends with a discussion of current challenges and potential applications.

03 NATURAL GAS↗
DOE OSTI2015

Constraints on lepton asymmetry from nucleosynthesis in a linearly coasting cosmology

We study the effect of neutrino degeneracy on primordial nucleosynthesis in a universe in which the cosmological scale factor evolves linearly with time. The degeneracy parameter of electron type neutrinos (ξ{sub e}) determines the n/p (neutron to proton) ratio, which in turn determines the abundance of {sup 4}He in a manner quite distinct from the Standard Scenario. The observed abundances of {sup 4}He, Y{sub P} = 0.254 ± 0.003, and the minimum metallicity that is essential for fragmentation and cooling processes in star forming prestellar gas clouds (Z = Z{sub cr} = 10{sup −6}Z{sub ⊙}), constrain the baryon to photon ratio, η{sub B} = (3.927±0.292)10{sup −9}, corresponding to a baryonic matter density, Ω{sub B} = 0.263 ± 0.026 and ξ{sub e} = -2.165 ± 0.171. This closes the dynamic mass estimates of matter in the universe, obtained from large scale velocity dispersion in galaxy clusters, by baryons alone. Useful byproducts are the threshold X(CNO) abundances required to trigger the CNO cycle in the observed low metallicity stars in the universe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

THE RELATIONSHIPS AMONG COMPACT STELLAR SYSTEMS: A FRESH VIEW OF ULTRACOMPACT DWARFS

We use a combined imaging and spectroscopic survey of the nearby central cluster galaxy, M87, to assemble a sample of 34 confirmed ultracompact dwarfs (UCDs) with half-light radii of {approx}>10 pc measured from Hubble Space Telescope images. This doubles the existing sample in M87, making it the largest such sample for any galaxy, while extending the detection of UCDs to unprecedentedly low luminosities (M{sub V} = -9). With this expanded sample, we find no correlation between size and luminosity, in contrast to previous suggestions, and no general correlation between size and galactocentric distance. We explore the relationships between UCDs, less luminous extended clusters (including faint fuzzies), globular clusters (GCs), as well as early-type galaxies and their nuclei, assembling an extensive new catalog of sizes and luminosities for stellar systems. Most of the M87 UCDs follow a tight color-magnitude relation, offset from the metal-poor GCs. This, along with kinematical differences, demonstrates that most UCDs are a distinct population from normal GCs, and not simply a continuation to larger sizes and higher luminosities. The UCD color-magnitude trend couples closely with that for Virgo dwarf elliptical nuclei. We conclude that the M87 UCDs are predominantly stripped nuclei. The brightest and reddest UCDs may be the remnant nuclei of more massive galaxies while a subset of the faintest UCDs may be tidally limited and related to more compact star clusters. In the broader context of galaxy assembly, blue UCDs may trace halo build-up by accretion of low-mass satellites, while red UCDs may be markers of metal-rich bulge formation in larger galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Collective photonic-plasmonic resonances in noble metal - dielectric nanoparticle hybrid arrays

Coherent scattering of gold and silver nanoparticles (NPs) in regular arrays can generate Surface Lattice Resonances (SLRs) with characteristically sharp spectral features. Herein, we investigate collective resonances in compositionally more complex arrays comprising NP clusters and NPs with different chemical compositions at pre-defined lattice sites. We first characterize the impact of NP clustering by exchanging individual gold NPs in the array through dimers of electromagnetically strongly coupled gold NPs. Then, we analyze hybrid arrays that contain both gold metal NP dimers and high refractive index dielectric NPs as building blocks. We demonstrate that the integration of gold NP clusters and dielectric NPs into one array enhances E-field intensities not only in the vicinity of the NPs but also in the ambient medium of the entire array. In addition, this work shows that the ability to integrate multiple building blocks with different resonance conditions in one array provides new degrees of freedom for engineering optical fields in the array plane with variable amplitude and phase.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS2003

Chandra Observation of the Core of the Galaxy Cluster AWM 7

We present results from a Chandra observation of the core region of the nearby X-ray bright galaxy cluster AWM 7. There are blob-like substructures, which are seen in the energy band 2-10 keV, within 10 kpc (20") of the cD galaxy NGC 1129, and the brightest sub-peak has a spatial extent more than 4 kpc. We also notice that the central soft X-ray peak is offset from the optical center by 1.3 kpc. These structures have no correlated features in optical, infrared, or radio band. Energy spectrum of the hard sub-peak indicates a temperature higher than 3 keV with a metallicity less than 0.3 solar, or a power-law spectrum with photon index approximately 1.2. A hardness ratio map and a narrow Fe-K band image jointly indicate two Fe-rich blobs symmetrically located around the cD galaxy, with the direction perpendicular to the sub-peak direction. In larger scales (r less than 60 kpc), the temperature gradually drops from 4 keV to 2 keV toward the cluster center and the metal abundance rises steeply to a peak of 1.5 solar at r approximately equal to 7 kpc. These results indicate that a dynamical process is going on in the central region of AWM 7, which probably creates heated gas blobs and drives metal injection.

Furusho, T.↗
NASA NTRS2008

The Young Massive Stellar Cluster Sandage-96 after the Explosion of SN 2004DJ in NGC 2403

The bright supernova 2004dj occurred within the young massive stellar cluster Sandage-96 in a spiral arm of NGC 2403, close to other star-forming complexes. New multi-wavelength observations obtained with several ground-based- and space telescopes are combined to study the radiation from Sandage-96 after SN 2004dj faded away. The late-time light curves show that Sandage-96 started to dominate the flux in the optical bands after September, 2006 (+800 days after explosion). The optical fluxes are equal to the pre-explosion ones, suggesting that Sandage-96 has survived the explosion without significant changes in its stellar population. An optical Keck-spectrum obtained at +900 days after explosion shows the dominant blue continuum from the cluster stars shortward of 6000 A as well as strong SN nebular emission lines redward. The integrated SED of the cluster has been extended into the UV-region by archival XMM-Newton and new Swift observations, and compared with theoretical models. The outer parts of the cluster have been resolved by HST allowing the construction of a color-magnitude diagram. The fitting of the cluster SED with theoretical isochrones results in two possible solutions with ages being 9+/-1 Myr and 30+/-10 Myr, depending on the assumed metallicity and the theoretical model family. The isochrone fitting of the color-magnitude diagram indicates that the outer part of the cluster consists of stars having an age dispersion of 16 < t < 63 Myr, which is similar to that of nearby field stars. This age discrepancy may be resolved by the hypothesis that the outskirt of Sandage-96 is contaminated by stars captured from the field during cluster formation. The young age of Sandage-96 and the comparison of its pre- and post-explosion SEDs suggest a progenitor mass of 15 < or equal to M(sub prog) < 25 Stellar Mass.

Vinko, J.↗
DOE OSTI2019

Effects of H 2 O 2 Concentration on Formation of Uranyl Peroxide Species Probed by Dissolution of Uranium Nitride and Uranium Dioxide

Dissolution of uranium materials in alkaline aqueous conditions containing H 2 O 2 results in uranyl peroxide species in solution, including anionic uranyl peroxide cage clusters. Uranyl peroxide cage clusters are generally highly soluble in water, where they persist as aqueous macroanions. Previous studies indicate that uranyl cluster speciation and dissolution of uranium materials is impacted by the concentration of alkali metal in solution, but in these studies, high concentrations of H 2 O 2 were used. Herein, the role of hydrogen peroxide concentration is examined relative to the dissolution of powdered UN and UO 2 . Lower initial H 2 O 2 concentrations reduce dissolution of UO 2 and UN and tend to produce simple (small) uranyl peroxide species rather the highly soluble uranyl peroxide clusters. H 2 O 2 availability will have implications for uranyl speciation and solubility where spent nuclear fuel is in contact with water and where alkaline peroxide conditions are used in dissolution of nuclear material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Roles of UndA and MtrC of Shewanella putrefaciens W3-18-1 in iron reduction

Background: The completion of genome sequencing in a number of Shewanella species, which are most renowned for their metal reduction capacity, offers a basis for comparative studies. Previous work in Shewanella oneidensis MR-1 has indicated that some genes within a cluster (mtrBAC-omcA-mtrFED) were involved in iron reduction. To explore new features of iron reduction pathways, we experimentally analyzed Shewanella putrefaciens W3-18-1 since its gene cluster is considerably different from that of MR-1 in that the gene cluster encodes only four ORFs. Results: Among the gene cluster, two genes (mtrC and undA) were shown to encode c-type cytochromes. The ΔmtrC deletion mutant revealed significant deficiencies in reducing metals of Fe 2 O 3 , α-FeO(OH), β-FeO(OH), ferric citrate, Mn (IV) and Co(III), but not organic compounds. In contrast, no deficiency of metal reduction was observed in the ΔundA deletion mutant. Nonetheless, undA deletion resulted in progressively slower iron reduction in the absence of mtrC and fitness loss under the iron-using condition, which was indicative of a functional role of UndA in iron reduction. Conclusions: These results provide physiological and biochemical evidences that UndA and MtrC of Shewanella putrefaciens W3-18-1 are involved in iron reduction.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Cluster expansion modeling and Monte Carlo simulation of alnico 5–7 permanent magnets

The concerns about the supply and resource of rare earth (RE) metals have generated a lot of interests in searching for high performance RE-free permanent magnets. Alnico alloys are traditional non-RE permanent magnets and have received much attention recently due their good performance at high temperature. In this paper, we develop an accurate and efficient cluster expansion energy model for alnico 5–7. Monte Carlo simulations using the cluster expansion method are performed to investigate the structure of alnico 5–7 at atomistic and nano scales. The alnico 5–7 master alloy is found to decompose into FeCo-rich and NiAl-rich phases at low temperature. The boundary between these two phases is quite sharp (∼2 nm) for a wide range of temperature. The compositions of the main constituents in these two phases become higher when the temperature gets lower. Both FeCo-rich and NiAl-rich phases are in B2 ordering with Fe and Al on α-site and Ni and Co on β-site. The degree of order of the NiAl-rich phase is much higher than that of the FeCo-rich phase. A small magnetic moment is also observed in NiAl-rich phase but the moment reduces as the temperature is lowered, implying that the magnetic properties of alnico 5–7 could be improved by lowering annealing temperature to diminish the magnetism in NiAl-rich phase. The results from our Monte Carlo simulations are consistent with available experimental results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Single-Walled Carbon Nanotubes with Confined Chalcogens as the Catalysts and Electrodes for Oxygen Reduction Reaction in Fuel Cells

The goal of this project is to synthesize and characterize a new non-metal electro-catalyst for oxygen reduction reaction (ORR) for fuel cell applications. The intended catalyst is a composite material composed of sulfur chains encapsulated in narrow diameter single-walled carbon nanotubes (S@SWNTs). S@SWNTs were successfully synthesized through sulfur vapor infusion method, and validated with Raman spectroscopy. However, the electrochemical analysis on the ORR catalytic activity of S@SWNTs indicated that it had low ORR catalytic activity. Our theoretical study based on density functional theory (DFT) revealed that the poor oxygen adsorption (low binding energy) on the surface of S@SWNTs was the bottleneck of the entire catalytic reaction. The focus of the project was subsequently pivoted to the development of a new non-noble metal ORR catalyst that could provide durability in acidic electrolyte. The hypothesis was to encapsulate small iron (Fe) clusters in SWNTs (Fe@SWNTs) can provide ORR electro-catalytic activity and long durability in acidic environment. DFT-based computational studies were carried out to explore the feasibility of the Fe@SWNTs catalyst. The theoretical study indicated that Fe@SWNTs indeed could catalyze the ORR with lower theoretical overpotential than platinum (Pt). However, its weaker bonding energy with oxygen was the bottleneck of the overall reaction. On the other hand, Fe clusters (composed of 7 Fe atoms) encapsulated in nitrogen-doped SWNTs (Fe 7 @N 4 WSNTs) showed proper oxygen adsorption by the Fe cluster and low theoretical overpotential of ORR. Comparing to the Fe single atom catalyst on N-doped SWNTs (Fe-N 4 SWNTs), which is one the best non-noble metal ORR catalysts reported in the literature, the Fe 7 @N 4 WSNTs showed lower overpotential and better resistance to acidic environment. Fe encapsulated N-doped SWNTs were synthesized with ferrocene as the Fe precursors through vapor infusion method, and experimental validate is underway. This study theoretically demonstrated the feasibility of a new type of non-noble metal electro-catalyst for ORR that could have high catalytic activity and long durability.

08 HYDROGEN↗