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All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Nuclear Data Sheets for A = 210

Evaluated spectroscopic data for {sup 210}Au, {sup 210}Hg, {sup 210}Tl, {sup 210}Pb, {sup 210}Bi, {sup 210}Po, {sup 210}At, {sup 210}Rn, {sup 210}Fr, {sup 210}Ra, {sup 210}Ac, and {sup 210}Th and corresponding level schemes from radioactive decay and reaction studies are presented. This evaluation supersedes the previous evaluation by E. Browne (2003Br13). Highlights of this publication are the identification of new μs isomers of {sup 210}Hg by 2013Go10 and measurement of an excited level energy at 1709 keV 30 of {sup 210}Rn from {sup 214}Rn α decay: 68.6 μs by 2006Ku26 denoted as x+1664.6 in the Adopted Levels. Earlier experimental limits for x≤50 keV was proposed in 1979Po19 and 1982Po03 – (HI,xnγ)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Removal of {sup 222}Rn daughters from metal surfaces

Removal of the long-lived {sup 222}Rn daughters ({sup 210}Pb, {sup 210}Bi and {sup 210}Po) from copper, stainless steel and germanium surfaces was investigated. As cleaning techniques etching and electro-polishing was applied to samples in a form of discs exposed earlier to a strong radon source. Reduction of the {sup 210}Pb activity was tested using a HPGe spectrometer, for {sup 210}Bi a beta spectrometer and for {sup 210}Po an alpha spectrometer was used. According to the conducted measurements electro-polishing was always more efficient compared to etching and in case of copper the activity reduction factors for {sup 210}Pb, {sup 210}Bi and {sup 210}Po were between 200 and 400. Etching does not remove {sup 210}Po from copper but works very efficiently from germanium. Results obtained for {sup 210}Pb and {sup 210}Bi for etched stainless steel were worse but still slightly better than those achieved for copper.

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

Comparison of {sup 238}U, {sup 210}Po and {sup 210}Pb Speciation in Six Different Types of Soils

Speciation of {sup 238}U, {sup 210}Po and {sup 210}Pb in six different types of Syrian soil (Entisols, Inceptisol, Aridisol, Mollisols, Vertisols and Rock outcrops) was studied using a four-step sequential extraction procedure. The binding nature of {sup 238}U, {sup 210}Po and {sup 210}Pb was correlated with soil properties including soil particles, pH, EC, OM, sand, silt and clay. The results showed that the exchangeable and carbonate fractions of {sup 238}U did not exceed 10%. In addition, the {sup 238}U, {sup 210}Po and {sup 210}Pb fractions bonded to organic matter increased as the soil clay content decreased. The highest {sup 210}Po fraction was found to be bonded to soil Fe/Al/Mn-oxides for Entisols soils (56%) and silica for Aridisol soils (53%). Soil clay content showed a linear correlation with {sup 210}Po concentrations in soils ranging from 0.34 to 0.91. The results are considered useful in assessing the risks resulting from soils contaminated by naturally occurring radioactive material from the phosphate and oil industry.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2015

Background reduction of a spherical gaseous detector

The Spherical gaseous detector (or Spherical Proportional Counter, SPC) is a novel type of detector. It consists of a large spherical volume filled with gas, using a single detection readout channel. The detector allows 100 % detection efficiency. SEDINE is a low background version of SPC installed at the Laboratoire Souterrain de Modane (LSM) underground laboratory (4800 m.w.e) looking for rare events at very low energy threshold, below 100 eV. This work presents the details on the chemical cleaning to reduce internal {sup 210}Pb surface contamination on the copper vessel and the external radon reduction achieved via circulation of pure air inside anti-radon tent. It will be also show the radon measurement of pure gases (Ar, N, Ne, etc) which are used in the underground laboratory for the low background experiments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Background analysis and status of the ANAIS dark matter project

ANAIS (Annual modulation with NaI Scintillators) is a project aiming to set up at the new facilities of the Canfranc Underground Laboratory (LSC), a large scale NaI(Tl) experiment in order to explore the DAMA/LIBRA annual modulation positive result using the same target and technique. Two 12.5 kg each NaI(Tl) crystals provided by Alpha Spectra took data at the LSC in the ANAIS-25 set-up. The comparison of the background model for the ANAIS-25 prototypes with the experimental results is presented. ANAIS crystal radiopurity goals have been achieved for {sup 232}Th and {sup 238}U chains, but a {sup 210}Pb contamination out-of-equilibrium was identified, whose origin has been studied. The high light collection efficiency obtained with these prototypes allows to anticipate an energy threshold of the order of 1 keVee. A new detector, with improved performances, was received in March 2015 and very preliminary results are shown.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

The Influence of High Isostatic Pressure on Critical Current Density in C-Doped MgB{sub 2} Wires

This article reports the influence of isostatic pressure (from 0.1 MPa to 1.1 GPa), low annealing temperature of 570 {sup ∘}C, and annealing time for the formation of high-field pinning centers in 2% C-doped MgB{sub 2} wires. Measurements indicate that 1.1 GPa pressure significantly increases the density of high-field pinning centers below 20 K. However, lower pressure (0.6 GPa) slightly increases the density of high-field pinning centers. Increasing the annealing time from 120 to 210 min leads to a reduction of critical temperature (T{sub c}), irreversibility field (B{sub irr}), critical current density (J{sub c}), and upper critical field (B{sub c2}), suggesting that a long annealing time leads to a reduction of high-field pinning center density and the number of connections between superconducting grains. The high pressures and low annealing temperature lead to a high critical current density of 1000 A/mm{sup 2} in 7.2 T and 100 A/mm{sup 2} in 12.5 T at 4.2 K in MgB{sub 2} wires.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Effect of Cobalt on the Crystal Structure and Magnetism of Electron-Doped Sr{sub 0.8}Ce{sub 0.2}MnO{sub 3} Oxide

The Sr{sub 0.8}Ce{sub 0.2}Mn{sub 1 –} {sub y}Co{sub y}O{sub 3 – δ} (y = 0.2, 0.3, 0.4, 0.5, and 0.6) complex oxides with the perovskite structure obtained from simple oxides by the solid–state reaction technique have been examined using structural analysis and magnetic measurements. Substitution of Co for Mn in the dilute Sr{sub 0.8}Ce{sub 0.2}MnO{sub 3} antiferromagnet with a Néel temperature of T{sub N} = 210 K leads to a decrease in the degree of tetragonal distortion of the crystal structure and transition to the cubic cell. The degeneracy of the antiferromagnetic interaction (T{sub N} = 138 K at y = 0.2) observed at the first stage of the substitution of Co for Mn changes for its gradual enhancement with an increase in the magnetic transformation temperature up to 239 K at y = 0.6. An increase in the Co content weakens the competition between the ferromagnetic and antiferromagnetic couplings and reduces the temperature of the transition to the spin-glass-like state. The magnetic inhomogeneity and formation of Co{sup 2+}–Mn{sup 4+} ferromagnetic clusters in Sr{sub 0.8}Ce{sub 0.2}Mn{sub 0.4}Co{sub 0.6}O{sub 2.69} at 140 K have been observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Unreviewed Disposal Question Evaluation: Disposal of the Oak Ridge National Laboratory Activated Metals at the Area 5 Radioactive Waste Management Site, Nevada National Security Site

This Unreviewed Disposal Question Evaluation (UDQE) assesses whether the Oak Ridge National Laboratory (ORNL) Activated Metals (ORNLACTMETAL1, Revision 6 [ORNL 2018a]) is suitable for shallow land burial (SLB) at the Area 5 Radioactive Waste Management Site (RWMS) on the Nevada National Security Site (NNSS). Disposal of the ORNL Activated Metals waste stream meets all performance objectives of U.S. Department of Energy (DOE) Manual DOE M 435.1-1, Radioactive Waste Management Manual, Chapter IV, Section P (DOE 1999). The ORNL Activated Metals waste stream is acceptable for disposal with the conditions that the total cobalt-60 ( 60 Co) activity shall not exceed 1.1E+14 Bq, the total niobium-94 ( 94 Nb) activity shall not exceed 4.5E+10 Bq, the total cesium-137 ( 137 Cs) activity shall not exceed 1.1E+12 Bq, the total lead-210 ( 210 Pb) activity shall not exceed 1.3E+09 Bq, and the total radium-226 ( 226 Ra) activity shall not exceed 5.0E+11 Bq.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

A Method for Understanding the Behaviour of Radioactive Decay Chains in Radiological Assessments - 19382

In many radiological groundwater pathway assessments, especially those where the assessment timescales of interest are relatively short (say a few thousand years or less), contributions to effective dose or radiological risk are dominated by radionuclides such as C-14, Cl-36 or I-129. Over longer timescales, additional radionuclides can also become key contributors to risk. In particular, members of the U-238 decay chain, notably Ra-226 and Pb-210, are likely to be key radionuclides. Other decay chains that can contribute significantly to dose or risk at times far into the future include Np-237 → U-233 → Th-229 and U-235 → Pa-231 → Ac-227. In this paper, a method is described for understanding decay chain behaviour in radiological assessments. The method uses a graphical approach in which the various modes of transport and decay in a system of connected compartments are represented as pathways between two nodes in a two-dimensional grid. Each pathway corresponds to a distinct transport and decay process. By so doing, the different transport and decay processes can be identified in a systematic way. The result is an algorithm for generating the contributions to effective dose or radiological risk without explicit solution of the transport equations. The method has been tested against numerical models and analytic solutions and found to give excellent agreement, while at the same time providing information about decay chain behaviour that would be difficult to obtain from a numerical assessment model. The power of the method is illustrated by applying it to some examples based on real repository concepts. (authors)

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2018

Modeling of Lead-210 Data Documents Benefits in Proactively Understanding TENORM Deposition - 18515

Radioactive decay of naturally occurring Radon-222 present in just-produced natural gas can lead to deposition of its radiogenic daughter, Lead-210, and subsequent radiogenic progeny within natural gas handling, treatment, and distribution facilities. Worker safety issues and disposal challenges arise when these accumulate to radiologically problematic activity levels. This is due to the 22.3-year half-life of Lead-210, allowing for multi-decade period of accumulation to occur and to persist, even after facility operations have ceased. Due to the far shorter half-lives of Lead-210 radiogenic progeny, especially that of Polonium-210, secular equilibrium within the Lead-210-Bismuth-210-Polonium-210 decay chain is quickly approached during facility operations and achieved after facility operations end. Lead-210 that accumulates in pipe scale can complicate any subsequent intrusive facility modifications, such as disassembly and dismantlement, potentially exposing workers to adverse radioactivity and impeding recycling and/or disposal of radiologically impacted equipment or other material. Experience has shown it is not strictly the presence of Lead-210 that is problematic but rather its 'unexpected' presence when this Technologically Enhanced Naturally Occurring Radioactive Material (TENORM) is discovered during intrusive work not incorporating radiological health and safety and material handling plans. Conversely, when implementing a program that proactively considers the potential for Lead-210, this form of TENORM simply becomes another 'special waste' that can be safely, efficiently, and effectively addressed during a decommissioning effort, without associated adverse worker exposures, project cost over-runs, and schedule delays. This paper will discuss how proactive radioactive scanning quickly and safely identified Lead-210 and its radiogenic progeny within a natural gas sweetening and compressor station located in northern Montana, a portion of which was undergoing decommissioning, aiding in safe and compliant material handling and recycling. The location of this operation necessitated that the decommissioning program be completed on schedule to prevent weather-related impacts due to the onset of adverse winter conditions. Further, the radioactive data acquired during this project will be shown to provide important insight into historic behavior of Lead-210 in terms of its disposition and its more recent decay. From these data, it became possible to back-model the average activity of Radon-222 within the natural gas being processed during the life of the operation, how the estimated Radon-222 activity within the processed natural gas conformed to measured Radon-222 at various other natural gas fields, and how this information can be leveraged in developing safe and successful plans for future intrusive work at this and companion site operations. This presentation will also note the apparent preferential accumulation of Lead-210 within both rubber-based materials, such as gaskets and seals, and grease-based products found within natural gas flow lines. Thoughts regarding processes that may lead to this finding will be explored. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Excess Lead-210 and Plutonium-239+240: Two suitable radiogenic soil erosion tracers for mountain grassland sites

Highlights: • First application of excess Lead-210 as soil tracer in alpine grasslands. • {sup 239+240}Pu/{sup 137}Cs ratios indicated 75% Chernobyl contribution to {sup 137}Cs inventory. • {sup 239+240}Pu is compared to more mature radioisotopic tracers (i.e. {sup 210}Pb{sub ex} and {sup 137}Cs). • {sup 210}Pb{sub ex}, {sup 137}Cs and {sup 239+240}Pu yielded comparable estimates of soil redistribution. The expected growing population and challenges associated with globalisation will increase local food and feed demands and enhance the pressure on local and regional upland soil resources. In light of these potential future developments it is necessary to define sustainable land use and tolerable soil loss rates with methods applicable and adapted to mountainous areas. Fallout-radionuclides (FRNs) are proven techniques to increase our knowledge about the status and resilience of agro-ecosystems. However, the use of the Caesium-137 ({sup 137}Cs) method is complicated in the European Alps due to its heterogeneous input and the timing of the Chernobyl fallout, which occurred during a few single rain events on partly snow covered ground. Other radioisotopic techniques have been proposed to overcome these limitations. The objective of this study is to evaluate the suitability of excess Lead-210 ({sup 210}Pb{sub ex}) and Plutonium-239+240 ({sup 239+240}Pu) as soil erosion tracers for three different grassland management types at the steep slopes (slope angles between 35 and 38°) located in the Central Swiss Alps. All three FRNs identified pastures as having the highest mean (± standard deviation) net soil loss of −6.7 ± 1.1, −9.8 ± 6.8 and −7.0 ± 5.2 Mg ha{sup -1} yr{sup -1} for {sup 137}Cs, {sup 210}Pb{sub ex} and {sup 239+240}Pu, respectively. A mean soil loss of −5.7 ± 1.5, −5.2 ± 1.5 and-5.6 ± 2.1 was assessed for hayfields and the lowest rates were established for pastures with dwarf-shrubs (−5.2 ± 2.5, −4.5 ± 2.5 and −3.3 ± 2.4 Mg ha{sup -1} yr{sup -1} for {sup 137}Cs, {sup 210}Pb{sub ex} and {sup 239+240}Pu, respectively). These rates, evaluated at sites with an elevated soil erosion risk exceed the respective soil production rates. Among the three FRN methods used, {sup 239+240}Pu appears as the most promising tracer in terms of measurement uncertainty and reduced small scale variability (CV of 13%). Despite a higher level of uncertainty, {sup 210}Pb{sub ex} produced comparable results, with a wide range of erosion rates sensitive to changes in grassland management. {sup 210}Pb{sub ex} can then be as well considered as a suitable soil tracer to investigate alpine agroecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Resurrecting minimal Yukawa sector of SUSY SO(10)

Supersymmetric SO(10) models with Yukawa coupling matrices involving only a 10 H and a $\overline{126}$ H of Higgs fields can lead to a predictive and consistent scenario for fermion masses and mixings, including the neutrino sector. However, when coupled minimally to a symmetry breaking sector that includes a 210 H and a 126 H , these models lead either to an unacceptably small neutrino mass scale, or to non-perturbative values of the gauge couplings. Here we show that with the addition of a 54 H to the symmetry breaking sector, the successful predictions of these models for fermion masses and mixings can be maintained. The 54H enables a reduction of the B - L symmetry breaking scale to an intermediate value of order 10 12 GeV, consistent with the observed neutrino mass spectrum, while preserving perturbative gauge coupling unification. We obtain an excellent fit to all fermion masses and mixings in this framework. We analyze carefully the prediction of the model for CP violation in neutrino oscillations. Consistency with proton lifetime, however, requires a mini-split SUSY spectrum with the squarks and sleptons having masses of order 100 TeV, accompanied by TeV scale gauginos and Higgsinos. Such a spectrum may arise from pure gravity mediation, which would predict the partial lifetime for the decay p→$\bar{ν}$K + to be an order of magnitude above the current experimental limit.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Optical and electron transport properties of rock-salt Sc{sub 1−x}Al{sub x}N

Epitaxial single-crystal Sc{sub 1−x}Al{sub x}N ternary alloy layers deposited by magnetron co-sputtering on MgO(001) substrates at 950 °C exhibit a solid solution rock-salt phase for x = 0–0.2 without decomposition. Optical absorption indicates a linear increase in the optical gap from 2.51 eV for ScN to 3.05 eV for Sc{sub 0.8}Al{sub 0.2}N and, after correction due to the Moss-Burstein shift, a direct X point interband transition energy E{sub g}(X) = 2.15 + 2.75 x (eV). Correspondingly, the direct transition at the zone center increases with Al concentration according to E{sub g}(Γ) = 3.80 + 1.45 x (eV), as determined from a feature in the reflection spectra. All layers are degenerate n-type semiconductors with a room temperature mobility that decreases from 22 to 6.7 to 0.83 cm{sup 2}/V s as x increases from 0 to 0.11 to 0.20. The corresponding carrier densities are 9.2 × 10{sup 20}, 7.9 × 10{sup 20}, and 0.95 × 10{sup 20 }cm{sup −3} as determined from Hall measurements and consistent with optical free carrier absorption below photon energies of 1 eV. Temperature dependent transport measurements indicate metallic conduction for ScN, but weak localization that leads to a resistivity minimum at 85 and 210 K for x = 0.051 and 0.15, respectively, and a negative temperature coefficient over the entire measured 4–300 K range for Sc{sub 0.8}Al{sub 0.2}N. The decreasing mobility is attributed to alloy scattering at randomly distributed Al atoms on cation sites, which also cause the weak localization. The carrier density is primarily due to unintentional F doping from the Sc target and decreases strongly for x > 0.15, which is attributed to trapping in defect states due to the deterioration of the crystalline quality, as evidenced by the x-ray diffraction peak width that exhibits a minimum of 0.14° for x = 0.11 but increases to 0.49° for x = 0.20. This is consistent with asymmetric x-ray diffraction analyses, indicating a relaxed lattice constant that decreases from 4.511 ± 0.005 to 4.411 ± 0.004 Å for x = 0–0.2, and a biaxial in-plane compressive strain that decreases from −1.1% to −0.2% as x increases from 0 to 0.11, which is attributed to the higher Al adatom mobility, but increases again to −1.8% for x = 0.20, as x approaches the critical composition for phase separation, which causes structural instability and a higher defect density.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Lifetime Extension Report: Progress on the SAVY-4000 Lifetime Extension Program

The 3-year accelerated aging study of the SAVY-4000 O-ring shows very little evidence of significant degradation to samples subjected to aggressive elevated temperature and radiation conditions. Whole container thermal aging studies followed by helium leakage testing and compression set measurements were used to establish an estimate for a failure criterion for O-ring compression set of ≥65 %. The whole container aging studies further show that the air flow and efficiency functions of the filter do not degrade significantly after thermal aging. However, the degradation of the water-resistant function leads to water penetration failure after four months at 210°C, but does not cause failure after 10 months at 120°C (130°C is the maximum operating temperature for the PTFE membrane). The thermal aging data for O-ring compression set do not meet the assumptions of standard time-temperature superposition analysis for accelerated aging studies. Instead, the data suggest that multiple degradation mechanisms are operative, with a reversible mechanism operative at low aging temperatures and an irreversible mechanism dominating at high aging temperatures. To distinguish between these mechanisms, we have measured compression set after allowing the sample to physically relax, thereby minimizing the effect of the reversible mechanism. The resulting data were analyzed using two distinct mathematical methods to obtain a lifetime estimate based on chemical degradation alone. Both methods support a lifetime estimate of greater than 150 years at 80°C. Although the role of the reversible mechanism is not fully understood, it is clear that the contribution to the total compression set is small in comparison to that due to the chemical degradation mechanism. To better understand the chemical degradation mechanism, thermally aged O-ring samples have been characterized by Fourier Transform Infrared (FTIR), Electron Paramagnetic Resonance (EPR), Gel Permeation Chromatography (GPC), and Differential Scanning Calorimetry (DSC). These experiments detect no significant O-ring degradation below 80°C. Furthermore, durometer measurements indicate that there is no significant change in O-ring hardness at all aging conditions examined. Therefore, our current conservative lifetime estimate for the O-ring and the filter is 10 years at 80°C. In FY17, we will continue to probe the chemical degradation mechanism using oxygen consumption measurements under accelerated aging conditions to reveal temperatures at which oxidation occurs, along with any differences in oxidation rate at the low vs. high aging temperatures. We will also refine the failure criteria and finalize the radiation/thermal synergistic studies to determine a final design lifetime.

42 ENGINEERING↗
DOE OSTI2019

Coherent single-photon emission from colloidal lead halide perovskite quantum dots

Chemically made colloidal semiconductor quantum dots have long been proposed as scalable and color-tunable single emitters in quantum optics, but they have typically suffered from prohibitively incoherent emission. We now demonstrate that individual colloidal lead halide perovskite quantum dots (PQDs) display highly efficient single-photon emission with optical coherence times as long as 80 picoseconds, an appreciable fraction of their 210-picosecond radiative lifetimes. These measurements suggest that PQDs should be explored as building blocks in sources of indistinguishable single photons and entangled photon pairs. Our results present a starting point for the rational design of lead halide perovskite–based quantum emitters that have fast emission, wide spectral tunability, and scalable production and that benefit from the hybrid integration with nanophotonic components that has been demonstrated for colloidal materials.

solar (photovoltaic), solid state lighting, photos↗
DOE OSTI2018

Low-Temperature Restructuring of CeO 2 -Supported Ru Nanoparticles Determines Selectivity in CO 2 Catalytic Reduction

CO 2 reduction to higher value products is a promising way to produce fuels and key chemical building blocks while reducing CO 2 emissions. The reaction at atmospheric pressure mainly yields CH 4 via methanation and CO via the reverse water-gas shift (RWGS) reaction. Describing catalyst features that control the selectivity of these two pathways is important to determine the formation of specific products. At the same time, identification of morphological changes occurring to catalysts under reaction conditions can be crucial to tune their catalytic performance. In this contribution we investigate the dependency of selectivity for CO 2 reduction on the size of Ru nanoparticles (NPs) and on support. We find that even at rather low temperatures (210 °C), oxidative pretreatment induces redispersion of Ru NPs supported on CeO 2 and leads to a complete switch in the performance of this material from a well-known selective methanation catalyst to an active and selective RWGS catalyst. By utilizing in situ X-ray absorption spectroscopy, we demonstrate that the low-temperature redispersion process occurs via decomposition of the metal oxide phase with size-dependent kinetics, producing stable single-site RuO x /CeO 2 species strongly bound to the CeO 2 support that are remarkably selective for CO production. Furthermore, these results show that reaction selectivity can be heavily dependent on catalyst structure and that structural changes of the catalyst can occur even at low temperatures and can go unseen in materials with less defined structures.

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

Dynamically constraining the length of the Milky way bar

ABSTRACT We present a novel method for constraining the length of the Galactic bar using 6D phase-space information to directly integrate orbits. We define a pseudo-length for the Galactic bar, named RFreq, based on the maximal extent of trapped bar orbits. We find the RFreq measured from orbits is consistent with the RFreq of the assumed potential only when the length of the bar and pattern speed of said potential is similar to the model from which the initial phase-space coordinates of the orbits are derived. Therefore, one can measure the model’s or the Milky Way’s bar length from 6D phase-space coordinates by determining which assumed potential leads to a self-consistent measured RFreq. When we apply this method to ≈210 000 stars in APOGEE DR17 and Gaia eDR3 data, we find a consistent result only for potential models with a dynamical bar length of ≈3.5 kpc. We find the Milky Way’s trapped bar orbits extend out to only ≈3.5 kpc, but there is also an overdensity of stars at the end of the bar out to 4.8 kpc which could be related to an attached spiral arm. We also find that the measured orbital structure of the bar is strongly dependent on the properties of the assumed potential.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

First Principles Insight into H 2 Activation and Hydride Species on TiO 2 Surfaces

Hydrogen interaction with the TiO 2 surfaces is important in many catalytic and photocatalytic reactions. However, the mechanisms of H 2 activation on TiO 2 surfaces remain unclear. Here in this work, we study H 2 activation on the most commonly examined and stable surfaces of different TiO 2 polymorphs, including rutile TiO 2 (110), anatase TiO 2 (101), and brookite TiO 2 (210), by first-principles density functional theory. We find that for all three surfaces, the heterolytic pathway is kinetically more favorable (leading to a hydride and a hydroxyl), even though the homolytic dissociation of H 2 is thermodynamically more favorable (leading to two hydroxyls). For rutile TiO 2 (110), the hydride produced by the heterolytic dissociation of H 2 can transfer from Ti to O with an activation energy of 0.99 eV, yielding the homolytic products. For anatase TiO 2 (101) and brookite TiO 2 (210), the barrier of hydrogen transfer from Ti to O is higher (1.48–1.68 eV). This indicates that hydrides on can be kinetically stabilized on TiO 2 surfaces. In conclusion, our study sheds light on the mechanisms of H 2 dissociation on TiO 2 and provides rational for the existence of hydrides on TiO 2 or other reducible metal oxides which may facilitate hydrogenation reactions.

08 HYDROGEN↗