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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Photooxidative decomposition and defluorination of perfluorooctanoic acid (PFOA) using an innovative technology of UV–vis/Zn x Cu 1-x Fe 2 O 4 /oxalic acid

Per- and polyfluoroalkyl substances (PFAS) are a large group of perfluorinated organic molecules that have been in use since the 1940s for industrial, commercial, and consumer applications. PFAS are a growing concern because some of them have shown persistent, bioaccumulative and toxic effects. In this work, we demonstrate an innovative technology of UV–vis/Zn x Cu 1-x Fe 2 O 4 /oxalic acid for the degradation of perfluorooctanoic acid (PFOA) in water. The magnetically retrievable nanocrystalline heterogeneous ferrite catalysts, Zn x Cu 1-x Fe 2 O 4 were synthesized using a sol-gel auto-combustion process followed by calcination at 400 °C. The combination of Zn x Cu 1-x Fe 2 O 4 and oxalic acid generate reactive species under UV light irradiation. These reactive species are then shown to be capable of the photodegradation of PFOA. The degree of degradation is tracked by identifying transformation products using liquid chromatography coupled with quadrupole time-of-flight mass spectroscopy (LC-QTOF-MS).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on GaCuTe2 by Materials Project

CuGaTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded to six equivalent Te2- atoms to form CuTe6 octahedra that share corners with six equivalent GaTe6 octahedra, edges with six equivalent CuTe6 octahedra, and edges with six equivalent GaTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cu–Te bond lengths are 2.79 Å. Ga3+ is bonded to six equivalent Te2- atoms to form GaTe6 octahedra that share corners with six equivalent CuTe6 octahedra, edges with six equivalent CuTe6 octahedra, and edges with six equivalent GaTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ga–Te bond lengths are 2.92 Å. Te2- is bonded to three equivalent Cu1+ and three equivalent Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Static and dynamic properties of the frustrated spin-$\frac{1}{2}$ depleted-kagome antiferromagnet Cu 7 (TeO 3 ) 2 (SO 4 ) 2 (OH) 6

The structural and magnetic properties of the two-dimensional spin-$\frac{1}{2}$ depleted-kagome compound Cu 7 (TeO 3 ) 2 (SO 4 ) 2 (OH) 6 are investigated using x-ray diffraction, magnetization, heat capacity, and 1 H Nuclear Magnetic Resonance (NMR) measurements. From the analysis of magnetic susceptibility, we found a large Curie-Weiss temperature [𝜃 CW = −50⁢(2)⁢K] and the coexistence of antiferromagnetic and ferromagnetic interactions. The value of 𝜃 CW gives an estimate of the average nearest-neighbor antiferromagnetic interaction of 𝐽/𝑘 B ≃ 66K. The NMR relaxation rates (1/𝑇 1 and 1/𝑇 2 ) exhibit a peak, providing evidence for a magnetic long-range order at 𝑇* ≃ 4K which appears to be canted antiferromagnetic type. Heat capacity also features a broad maximum at 𝑇* that moves towards higher temperatures with increasing magnetic field, reflecting defect induced Schottky anomaly. The frustration parameter 𝑓 𝑟 = |𝜃 CW |/𝑇* ≃ 12.5 renders the compound a highly frustrated low-dimensional magnet.

Akshay, K. U. [Indian Institute of Science Educati↗
DOE OSTI2021

Local Structural Disorder in Metavanadates MV 2 O 6 (M = Zn and Cu) Synthesized by the Deep Eutectic Solvent Route: Photoactive Oxides with Oxygen Vacancies

Metavanadates MV 2 O 6–δ (M = Zn and Cu) are synthesized by using a deep eutectic solvent (DES), a mixture of hydrogen bond donor and acceptor, as a reaction medium. Dissolution of stable binary metal oxides in a DES followed by a heat treatment yields phase-pure vanadates. According to in situ powder X-ray diffraction, ternary phases (α-Zn 2 V 2 O 7 and β-Cu 2–x V 2 O 7 , x ~ 0.27) are intermediates in the reaction pathway taken. Identifying a polymorphic phase transformation temperature for CuV 2 O 6 as well as the narrow temperature range between formation and decomposition for both metavanadates allows for tackling the challenge of the synthesis of these materials. The oxygen vacancy introduced by the DES route is accompanied by the formation of reduced V 4+ and Cu + in the oxide matrix, based on X-ray photoelectron spectroscopy. These oxygen vacancies modify the vibrational modes in the corresponding Raman spectra and are also responsible for broad optical absorptions in the 1.8–1.1 eV range. The optical band gaps of the materials are found at 1.8 eV (CuV 2 O 6 ) and 2.2 eV (ZnV 2 O 6 ), approximately 0.1–0.3 eV below the values reported in the literature. The reduced band gaps and sub-band gap photon absorption are key features of the oxygen-deficient metavanadates. Surface photovoltage spectroscopy reveals that all the synthesized vanadates are n-type materials with electrons as the majority charge carriers, and photoelectrochemical measurements confirm photoanodic currents for methanol oxidation. Furthermore, these results provide insight into the synthesis and structure–property relationship of the metavanadates for their potential use as photoanodes.

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

Ternary aromatic and anti-aromatic clusters derived from the hypho species [Sn 2 Sb 5 ] 3-

Heterometallic clusters have attracted broad interests in the synthetic chemistry due to their various coordination modes and potential applications in heterogeneous catalysis. Here we report the synthesis, experimental, and theoretical characterizations of four ternary clusters ([M 2 (CO) 6 Sn 2 Sb 5 ] 3- (M = Cr, Mo), and [(MSn 2 Sb 5 ) 2 ] 4- , (M = Cu, Ag)) in the process of capturing the hypho - [Sn 2 Sb 5 ] 3- in ethylenediamine (en) solution. We show that the coordination of the binary anion to transition-metal ions or fragments provides additional stabilization due to the formation of locally σ-aromatic units, producing a spherical aromatic shielding region in the cages. While in the case of [Mo 2 (CO) 6 Sn 2 Sb 5 ] 3- stabilization arises from locally σ-aromatic three-centre and five-centre two-electron bonds, aromatic islands in [(AgSn 2 Sb 5 ) 2 ] 4- and [(CuSn 2 Sb 5 ) 2 ] 4- render them globally antiaromatic. This work describes the coordination chemistry of the versatile building block [Sn 2 Sb 5 ] 3- , thus providing conceptual advances in the field of metal-metal bonding in clusters.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Time Temperature-Precipitation Behavior in An Al-Cu-Li Alloy 2195

Al-Cu-Li alloy 2195, with its combination of good cryogenic properties, low density, and high modulus, has been selected by NASA to be the main structural alloy of the Super Light Weight Tank (SLWT) for the Space Shuttle. Alloy 2195 is strengthened by an aging treatment that precipitates a particular precipitate, labeled as T1(Al2CuLi). Other phases, such as GP zone, (theta)', (theta)", theta, (delta)', S' are also present in this alloy when artificially aged. Cryogenic strength and fracture toughness are critical to the -SLWT application, since the SLWT will house liquid oxygen and hydrogen. Motivation for the Time-Temperature-Precipitation (TTP) study at lower temperature (lower than 350 F) comes in part from a recent study by Chen, The study found that the cryogenic fracture toughness of alloy 2195 is greatly influenced by the phases present in the matrix and subgrain boundaries. Therefore, the understanding of TTP behavior can help develop a guideline to select appropriate heat treatment conditions for the desirable applications. The study of TTP behavior at higher temperature (400 to 1000 F) was prompted by the fact that the SLWT requires a welded construction. Heat conduction from the weld pool affects the microstructure in the heat-affected zone (HAZ), which leads to changes in the mechanical properties. Furthermore, the SLWT may need repair welding for more than one time and any additional thermal cycles will increase precipitate instability and promote phase transformation. As a result considerable changes in HAZ microstructure and mechanical properties are expected during the construction of the SLWT. Therefore, the TTP diagrams can serve to understand the thermal history of the alloy by analyzing the welded microstructure. In the case welding, the effects of thermal cycles on the microstructure and mechanical properties can be predicted with the aid of the TTP diagrams. The 2195 alloy (nominally Al + 4 pct Cu + 1 pct Li + 0.3 pct Ag + 0.3 pct Mg + 0.1 pct Zr) used in this study was received in the form of 1.7 inch thick rolled plates. In brief goal of this study is to develop TTR diagram for the solutiontreated and stretched alloy 2195 from which the precipitation sequence at any service or aging conditions can be preducted.A subgrain boundary TTR diagram is also presented since precipitations at subgrain boundary can control and/or modify a wide veriety of material properties, such as cryogenic fracture toughness.

Chen, P. S.↗
DOE OSTI2020

Environmental remediation with functional aerogels and xerogels

Several different types of aerogel and/or xerogel scaffolds have been demonstrated as effective sorbents for the capture and immobilization of radionuclides in gaseous form [e.g., iodine gas or I2(g), Xe] as well as ionic form (e.g., Ce4+, Cs+, I–, IO3-, Rb+, Sr2+, 99Tc7+, and U6+). These scaffolds have unique properties, which include high specific surface areas, high pore volumes, varieties of pore sizes, and functionalities that provide methods for binding radionuclides through physisorption, chemisorption, or a combination thereof. This combination of properties and functionalities make these types of materials ideal scaffolds for use as sorbents for capturing radionuclides. The primary base materials that will be discussed in this chapter include Ag0-functionalized silica aerogels, Ag+-impregnated aluminosilicate aerogels, Ag0-functionalized aluminosilicate aerogels, metal-impregnated (non-Ag) aluminosilicate aerogels and xerogels, sulfide-based aerogels, and carbon-based aerogel composites. For the capture of I2(g), the materials reported herein show some of the highest iodine loadings ever reported for inorganic sorbents. For the capture of ionic species, these materials also show promise to be some of the next generations of materials for active radionuclide remediation. This progress report will describe how these materials are fabricated, the general properties of these materials, as well as an overview of how they have been used for different applications in environmental remediation of radionuclides.

aerogel, xerogel, iodine, radionuclide remediation↗
DOE OSTI2022

Fast and Simple Ag/Cu Ion Exchange on Cu Foil for Anode-Free Lithium-Metal Batteries

Lithium-metal batteries with zero excess lithium on the anode side paired with a fully lithiated cathode are regarded as a form of the highest energy-density configuration. Unfortunately, the continuous lithium loss over cycling from a limited amount of lithium reservoir significantly degrades the overall cell performance in the anode-free system. To mitigate the deterioration, modifying the current collector for enhanced lithium cycling is an indispensable route. Here, we apply a Ag/Cu ion exchange to precipitate micro-sized Ag particles on the Cu current collector to enhance the lithium reversibility via (de)alloying process. Further, we show a smoother morphology of lithium upon alloying, which leads to a lowered nucleation potential as well as increased average Coulombic efficiency in Li||Cu cells regardless of electrolyte formulation. The preferred lithium adsorption on Ag and AgLi over Cu is demonstrated with density functional theory calculations, which supports that Li is forming a gamma-phase alloy in the last stage rather than being deposited beneath the alloy. Lastly, this simple Cu foil modification enhances lithium reversibility and reduces its nucleation barrier, thus mitigating the capacity fade of a Cu||LiFePO 4 with reduced polarization.

25 ENERGY STORAGE↗
DOE OSTI2021

Modeling Cell Survival Fraction and Other Dose-Response Relationships for Immunodeficient C.B-17 SCID Mice Exposed to 320-kV X Rays

US homeland security concerns related to potential misuse of γ-ray-emitting radiation sources employed in radiobiological research (eg, shielded cesium-137 irradiators) led to recommendations by the National Research Council to conduct studies into possibly replacing γ-ray irradiators used in research involving small rodent and other models with X-ray instruments. A limiting factor is suitability of the X-ray photon energy spectra. The objective of our research was to demonstrate the suitability of the radiation energy spectrum of 320-kV X rays after filtration (HVL = 4 mm Cu) for in-vivo cytotoxicity studies in immunodeficient C.B-17 SCID mice. By using a previously-published Hazard Function (HF) model to characterize dose-response relationships for in vivo bone marrow and spleen cell survival fractions and also to characterize the acute lethality risk (hematopoietic syndrome mode) we demonstrate that the filtered 320-kV X-ray beam appears suitable for such studies. A key finding for C.B-17 SCID mice when compared to results previously obtained for immunocompetent C.B-17 mice is that the immunodeficient mice appear to be more radioresistant, implicating a possible role of the immune system capacity in radiosensitivity of mammals.

Scott, Bobby R.↗
DOE OSTI2020

Materials Data on In3Cu7 by Materials Project

Cu7In3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four In atoms to form corner-sharing CuIn4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.66 Å. There are two shorter (2.70 Å) and two longer (2.79 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded to eight Cu and four In atoms to form CuIn4Cu8 cuboctahedra that share corners with two equivalent CuIn4Cu8 cuboctahedra and faces with two equivalent CuIn5Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.56–2.69 Å. There are two shorter (2.68 Å) and two longer (2.75 Å) Cu–In bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to eight Cu and five In atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.91 Å. There are a spread of Cu–In bond distances ranging from 2.74–3.07 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to six Cu and six In atoms. There are a spread of Cu–Cu bond distances ranging from 2.62–2.82 Å. There are a spread of Cu–In bond distances ranging from 2.73–3.03 Å. In the fifth Cu site, Cu is bonded to seven Cu and five In atoms to form distorted CuIn5Cu7 cuboctahedra that share corners with two equivalent CuIn4Cu8 cuboctahedra, an edgeedge with one CuIn5Cu7 cuboctahedra, and a faceface with one CuIn4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.71 Å. There are a spread of Cu–In bond distances ranging from 2.72–2.95 Å. In the sixth Cu site, Cu is bonded in a 3-coordinate geometry to eight Cu and five In atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–3.01 Å. There are a spread of Cu–In bond distances ranging from 2.72–3.12 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to seven Cu and five In atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–3.11 Å. There are a spread of Cu–In bond distances ranging from 2.67–2.90 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and four In atoms. There are a spread of Cu–Cu bond distances ranging from 2.60–3.12 Å. There are a spread of Cu–In bond distances ranging from 2.65–2.93 Å. In the ninth Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and four In atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.70 Å. There are a spread of Cu–In bond distances ranging from 2.77–2.97 Å. In the tenth Cu site, Cu is bonded in a 12-coordinate geometry to six Cu and six In atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–2.95 Å. There are a spread of Cu–In bond distances ranging from 2.70–2.97 Å. In the eleventh Cu site, Cu is bonded in a 4-coordinate geometry to nine Cu and four In atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.66–2.90 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to eight Cu and four In atoms. The Cu–Cu bond length is 2.57 Å. There are a spread of Cu–In bond distances ranging from 2.79–2.90 Å. In the thirteenth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five In atoms. There are a spread of Cu–In bond distances ranging from 2.61–2.83 Å. In the fourteenth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five In atoms. There are a spread of Cu–In bond distances ranging from 2.63–2.76 Å. In the fifteenth Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and four In atoms. There are a spread of Cu–In bond distances ranging from 2.80–2.93 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eleven Cu and one In atom. The In–In bond length is 3.13 Å. In the second In site, In is bonded in a 9-coordinate geometry to eleven Cu atoms. In the third In site, In is bonded in a 12-coordinate geometry to eleven Cu atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to eleven Cu atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to eleven Cu atoms. In the sixth In site, In is bonded in a 11-coordinate geometry to eleven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuO2 by Materials Project

LiCuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.13 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cu–O bond lengths are 2.03 Å. O2- is bonded to three equivalent Li1+ and three equivalent Cu3+ atoms to form a mixture of edge and corner-sharing OLi3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu5Ge2 by Materials Project

Cu5Ge2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to six Cu and four equivalent Ge atoms. There are three shorter (2.54 Å) and three longer (2.90 Å) Cu–Cu bond lengths. There are three shorter (2.52 Å) and one longer (2.58 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded in a 4-coordinate geometry to seven Cu and four equivalent Ge atoms. There are one shorter (2.53 Å) and three longer (2.88 Å) Cu–Cu bond lengths. There are one shorter (2.44 Å) and three longer (2.52 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded in a 8-coordinate geometry to eight Cu and six equivalent Ge atoms. All Cu–Ge bond lengths are 2.93 Å. Ge is bonded in a distorted body-centered cubic geometry to eleven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Radiobiological Studies Using Cs-137 Gamma or 320 kV X Rays

There are numerous self-shielded research irradiators used in various facilities throughout the United States. The irradiators employ radioactive sources containing either 137 Cs or 60 Co and the irradiators are used for a variety of radiobiological investigations involving cellular and/or animal models. A report from the National Academy of Sciences described security issues associated with particular radiation sources and the desire for their replacement with suitable X-ray irradiators. One possible replacement would be a 320 kV X-ray irradiator. The participants in this research successfully performed in vivo radiobiological studies involving mice exposed to filtered (HVL ≈ 4 mm Cu) 320 kV X rays. Two publications (one published and one submitted at the publishing of this report) documenting key findings are provided in Appendices A and B of this report. The 320 kV X rays were found suitable for in vivo (in mice) cell survival studies and are expected to be suitable for bone marrow transplantation studies using mice but this needs to be experimentally validated.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2025

Hydrogen isotope fractionation – Fundamental insights leaving to process scaleup

This final report summarizes the PhD research of Dr. Mayura Silva who was supported on the project from inception in August 2021 to his graduation in December 2023. Dr. Silva undertook a detailed examination of the eGicacy of graphene interlayers on H/D selectivity in electrochemical proton / deuteron pump cells. His work focused on the role of impurity cations (especially NH 4 * and Cu 2+ which are resident in membranes as a residual from the ammonium persulfate treatment used to remove copper backing from the graphene during membrane preparation), and on the composition of evolved gases from hydrogen / deuterium pump cells that were fed a 50:50 mixture of H 2 and D 2 gas. The key finding is that previous reports of very high H/D selectivity in hydrogen pump cells having Nafion | graphene | Nafion membranes installed were not reproduced.

08 HYDROGEN↗