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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Pore surface engineering in a zirconium metal–organic framework via thiol-ene reaction

A porous olefin-functionalized Zr(IV)-based metal–organic framework, denoted as UiO-68-allyl, has been constructed. Our results clearly demonstrated that the surface of UiO-68-allyl could be decorated with organic molecule (ethanethiol) via thiol-ene reaction. More importantly, the crystallinity of the framework were maintained during the post-synthetic modification process. However, the microporosity of the framework is retained but the surface area decreased, due to the grafting of ethylthio groups into the pores. From our studies, we can conclude that the strategy of post-synthetic modification of UiO-68-allyl via thiol-ene reaction may be general. Furthermore, we may anchor other desired functional group onto the pore walls in Zr-MOFs via thiol-ene reaction, enabling more potential applications. - graphical abstract: In this manuscript, we reported the post-synthetic modification of an olefin-functionalized Zr(IV)-based metal–organic framework via thiol-ene reaction. - Highlights: • A porous olefin-functionalized Zr(IV)-based metal–organic framework has been constructed. • The surface of olefin-functionalized Zr-MOF could be decorated with organic molecules via thiol-ene reaction. • The crystallinity and permanent porosity of the framework were maintained during the post-synthetic modification process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Four unexpected lanthanide coordination polymers involving in situ reaction of solvent N, N-Dimethylformamide

Four unexpected 2D lanthanide coordination polymers have been synthesized through in situ reactions of DMF solvent under solvothermal conditions. The isostructural complexes 1–3 contain four types of 2{sub 1} helical chains. While the Nd(III) ions are bridged through μ{sub 2}-HIDC{sup 2−} and oxalate to form a 2D sheet along the bc plane without helical character in 4. Therefore, complex 1 exhibits bright red solid-state phosphorescence upon exposure to UV radiation at room temperature. - Graphical abstract: Four unexpected 2D lanthanide coordination polymers have been synthesized through in situ reactions of solvent DMF to formate acid or oxalic acid under solvothermal conditions. The isostructural complexes 1–3 contain four types of different 2{sub 1} helical chains in the 2D layer and 1 exhibits bright red solid-state phosphorescence upon UV radiation. - Highlights: • Four unexpected 2D lanthanide coordination compounds have been synthesized through in situ reactions under solvothermal conditions. • The complexes 1–3 contain four types of 2{sub 1} helical chains in the layer. • Complex 1 exhibits bright red solid-state phosphorescence upon exposure to UV radiation at room temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Novel bipyridinyl oxadiazole-based metal coordination complexes: High efficient and green synthesis of 3,4-dihydropyrimidin-2(1H)-ones through the Biginelli reactions

Three new metal coordination complexes, namely, [Co(BPO){sub 2}(H{sub 2}O){sub 4}](BS){sub 2}(H{sub 2}O){sub 2} (1), [Co(BPO){sub 2}(H{sub 2}O){sub 4}](ABS){sub 2}(H{sub 2}O){sub 2} (2), [Co(BPO){sub 2}(H{sub 2}O){sub 4}](MBS){sub 2}(H{sub 2}O){sub 2} (3) [BPO=2,5-di(pyridin-4-yl)-1,3,4-oxadiazole, BS=benzenesulphonate, ABS=4-aminobenzenesulphonate, MBS=4-methylbenzenesulphonate] were obtained under hydrothermal conditions. Complexes 1–3 were structurally characterized by single-crystal X-ray diffraction, powder X-ray diffraction, IR and thermogravimetric analyses (TGA). All of them display a zero-dimensional motif, in which strong intermolecular hydrogen bonding interactions (O–H···O/N) and packing interactions (C–H···π and π···π) make them achieve a three-dimensional supramolecular architecture. The primary catalytic results of these three complexes show that high efficiency for the green synthesis of a variety of 3,4-dihydropyrimidin-2(1H)-ones was observed under solvent free conditions through Biginelli reactions. The present catalytic protocols exhibit advantages such as excellent yield, easy isolation, eco-friendly conditions, and short reaction time. - Graphical abstract: Three new metal coordination complexes with bipyridinyl-oxadiazole were obtained under hydrothermal conditions, which display a zero-dimensional motif, and show high efficiency for the green synthesis of a variety of 3,4-dihydropyrimidin-2(1H)-ones under solvent free conditions through Biginelli reactions. The present catalytic protocols exhibit advantages such as excellent yield, easy isolation, eco-friendly conditions, and short reaction time. Display Omitted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

BODIPY modified g-C{sub 3}N{sub 4} as a highly efficient photocatalyst for degradation of Rhodamine B under visible light irradiation

Highlights: • Post modification strategy to reduce the residual amine on the g-C{sub 3}N{sub 4} frameworks through Schiff base reaction using BODIPY derivatives was adopted. • Reinforced visible light absorption and depressed carrier recombination were seen in the post modified photocatalysts. • Photocatalytic performance of modified photocatalysts were strengthened by more than 3.5 times than the pure g-C{sub 3}N{sub 4}. - Abstract: Developing new energy resource as well as efficient treatment strategies to solve the energy crisis and organic pollutants problems is of crucial importance. Due to medium band gap and highly thermal stability, doped or chemically functionallized graphitic carbon nitride (g-C{sub 3}N{sub 4}) has been envisioned as promising photocatalysts in processing organic pollutants. In this work, we use 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) chemically modified g-C{sub 3}N{sub 4} to degrade Rhodamine B (RhB) under visible light irradiation (λ ≥ 420 nm). When the modified weight ratio of BODIPY in g-C{sub 3}N{sub 4} reaches 0.6% (CN-0.6), the photocatalytic performance is nearly 3.5 times fast than that of without modification (CN-0). Enhanced visible light absorption and depressed electron-hole recombination rate may take responsibilities for the enhanced photocalytic performance. A possible mechanism responsible for this photocatalytic process is proposed. Our work might provide a new strategy to develop valid photocatalysts with broad visible light absorption.

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

Crystal structure, magnetic properties and bonding analysis of M 3 Pt 23 Ge 11 (M=Ca, Sr, Ba and Eu)

The properties of Pt-based materials can be intriguing due to the importance of spin-orbit coupling for Pt. Herein, we report four new phases with formulas M 3 Pt 23 Ge 11 (M ​= ​Ca, Sr, Ba and Eu), which adopt the same structure type as Ce3Pt23Si11. Magnetic susceptibility measurements indicate that none of the phases is superconducting above 1.8 ​K, while for Eu 3 Pt 23 Ge 11 ferromagnetic ordering is observed at ~ 3 ​K. The low Curie temperature for that material compared to that of Eu 3 Pt 23 Si 11 may be due to its larger Eu–Eu distance. One potential factor that destabilizes the structure of other rare-earth based M 3 Pt 23 Ge 11 is demonstrated through COHP calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structure and properties of the Sr 2 In 1-x Sn x SbO 6 double perovskite

A series of n -type oxide double perovskite semiconductors, Sr 2 In 1-x Sn x SbO 6 (0 ≤ x ≤ 0.3) has been synthesized; Sn 4+ partially substitutes for In 3+ . 121 Sb and 119 Sn Mössbauer spectroscopy are employed to investigate the B-site cation ordering because this issue cannot be resolved by conventional diffraction techniques alone. Rigid ordering between In 3+ /Sn 4+ and Sb 5+ sites is revealed by the spectroscopic method, and hence in combination with the structural parameters extracted from the XRD structural refinements, the crystallographic structure of this series of compounds is depicted. Furthermore, the temperature dependent magnetic susceptibilities, band gaps, and carrier type are characterized, and the calculated band structure is presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Microstructural characteristics of adiabatic shear localization in a metastable beta titanium alloy deformed at high strain rate and elevated temperatures

The microstructural evolution and grain refinement within adiabatic shear bands in the Ti6554 alloy deformed at high strain rates and elevated temperatures have been characterized using transmission electron microscopy. No stress drops were observed in the corresponding stress–strain curve, indicating that the initiation of adiabatic shear bands does not lead to the loss of load capacity for the Ti6554 alloy. The outer region of the shear bands mainly consists of cell structures bounded by dislocation clusters. Equiaxed subgrains in the core area of the shear band can be evolved from the subdivision of cell structures or reconstruction and transverse segmentation of dislocation clusters. It is proposed that dislocation activity dominates the grain refinement process. The rotational recrystallization mechanism may operate as the kinetic requirements for it are fulfilled. The coexistence of different substructures across the shear bands implies that the microstructural evolution inside the shear bands is not homogeneous and different grain refinement mechanisms may operate simultaneously to refine the structure. - Graphical abstract: Display Omitted - Highlights: • The microstructure within the adiabatic shear band was characterized by TEM. • No stress drops were observed in the corresponding stress–strain curve. • Dislocation activity dominated the grain refinement process. • The kinetic requirements for rotational recrystallization mechanism were fulfilled. • Different grain refinement mechanisms operated simultaneously to refine the structure.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Morphology-controlled synthesis of Co{sub 3}O{sub 4} by one step template-free hydrothermal method

Highlights: • Co{sub 3}O{sub 4} crystals had been synthesized by one step template-free hydrothermal method. • The H{sub 2}O{sub 2} plays a crucial role in morphological control of Co{sub 3}O{sub 4} nanostructures. • The morphology has significant effect on the optical property of Co{sub 3}O{sub 4}. - Abstract: We had developed a facile synthetic route of Co{sub 3}O{sub 4} crystals with different morphologies via one step template-free hydrothermal method. The phase and composition of the Co{sub 3}O{sub 4} were investigated by X-ray powder diffraction and Raman spectrum. The morphology and structure of the synthesized samples were characterized by scanning electron microscopy and transmission electron microscopy. The H{sub 2}O{sub 2} played a crucial role in morphological control of Co{sub 3}O{sub 4} nanostructures. It only obtained Co-based precursor in the absence of H{sub 2}O{sub 2}. On the contrary, the Co{sub 3}O{sub 4} with different morphologies including nanoparticles, nano-discs and well-defined octahedral nanostructures were synthesized in the presence of H{sub 2}O{sub 2}. In addition, the optical property of the obtained Co{sub 3}O{sub 4} samples was investigated by UV–vis spectra.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

The GdF3 phosphors with enhanced multicolor luminescence via multi-channel excitation and energy migration procedure

Highlights: • Core-shell structured GdF{sub 3} phosphors were synthesized by hydrothermal method. • SiO{sub 2} coating layers prevent aggregation and sintering during thermal annealing. • The annealed CSS nanophosphors were highly dispersible. • The inserted PMA significantly enhances multicolor luminescence. • The annealed CSS phosphors exhibit enhanced multicolor luminescence properties. - Abstract: A collection of GdF{sub 3} core-shell structured (CSS) phosphors were synthesized by hydrothermal method. The as-prepared (AP) phosphors were coated with SiO{sub 2} layers to avoid aggregation and sintering during thermal annealing at 800 °C, after which the SiO{sub 2} layers were etched off and the annealed phosphors became highly dispersible. The annealed CSS phosphor aGdF{sub 3}:Eu{sup 3+}@GdF{sub 3}:Ce{sup 3+},Dy{sup 3+} shows excellent multicolor luminescence performance with the aid of dual-channel excitation and energy migration (EM) procedure of Gd{sup 3+} ions. By inserting pyromellitic acid (PMA) organic ligands into the interfaces between annealed core and AP shell layer regions, the so-called antenna effect of organic ligands of PMA forms a new excitation channel, which makes the CSS phosphor aGdF{sub 3}:Eu{sup 3+}@PMA@GdF{sub 3}:Ce{sup 3+},Dy{sup 3+} exhibit significantly enhanced multicolor luminescence via multi-channel excitation and EM process. The prepared CSS phosphors in this work are excellent candidates for applications in solid-state lighting.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Sintering behaviors, phases, and dielectric properties of MO-TeO2-V2O5 (M = Ca, Sr, Ba) ultralow temperature ceramics

Highlights: • Introduction of TeO{sub 2} to MO-V{sub 2}O{sub 5} (M = Ca,Sr,Ba) ceramics promoted a M{sub 2}V{sub 2}O{sub 7} phase formation, and obtain excellent dielectric properties and a densification sintering at below 600°. • Chemical compatibility of ULTCC ceramics with aluminum electrode indicated that aluminum did not react with MO-TeO{sub 2}-V{sub 2}O{sub 5} ceramics. • Aluminum easily encouraged the transformation of M{sub 2}V{sub 2}O{sub 7} structures to M{sub 3}(VO{sub 4}){sub 2} structures and other structures under the ultra-low temperature sintering. - Abstract: Influences of TeO{sub 2} on phase evolutions and sintering behaviors of MO-TeO{sub 2}-V{sub 2}O{sub 5} (M = Ca, Sr, Ba) ultralow temperature ceramics were investigated using X-ray diffraction (XRD) and scanning electron microscopy (SEM). Dielectric properties of MO-TeO{sub 2}-V{sub 2}O{sub 5} (M = Ca, Sr, Ba) ceramics and their chemical compatibility with an aluminum electrode were also studied. Introducing TeO{sub 2} to MO-V{sub 2}O{sub 5} (M = Ca, Sr, Ba) ceramics obviously decreased the sintering temperature and promoted formation of M{sub 2}V{sub 2}O{sub 7} (M = Ca, Sr, Ba) phases. Also, dielectric properties mainly depend on the amount of TeO{sub 2} added to MO-TeO{sub 2}-V{sub 2}O{sub 5} ceramics. Investigation of chemical compatibility with aluminum shows that aluminum does not react chemically with MO-TeO{sub 2}-V{sub 2}O{sub 5} ceramics; however, aluminum causes transformation of M{sub 2}V{sub 2}O{sub 7} phases to other phases (such as M{sub 3}(VO{sub 4}){sub 2}) to be easier. Sintering temperature of MO-TeO{sub 2}-V{sub 2}O{sub 5} (M = Ca, Sr, Ba) ceramics can be regulated below 600 °C, which is much less than the melting point of aluminum. In addition, MO-TeO{sub 2}-V{sub 2}O{sub 5} (M = Ca, Ba) ceramics maintain quality factors of ∼18,000 GHZ, a dielectric constant of 10–12, and dielectric loss lower than 10{sup −4}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Hierarchically MoS2 nanospheres assembled from nanosheets for superior CO gas-sensing properties

Highlights: • Preparation of 3D Hierarchical large surface area MoS{sub 2} nanospheres from nansheets. • The efficient enhanced gas-sensing response of 92.6 at 500 ppm for CO at 230 °C. • Higher selectivity towards CO than other gases at different temperature ranges. - Abstract: Hierarchical three dimensional MoS{sub 2}nanostructures composed of small sheet-like nanostructures are successfully prepared using a simple two-step hydrothermal process with sodium dodecyl sulfate (SDS), as a surface modifier. The as-preparedMoS{sub 2}nanospheres are characterized by XRD, BET, XPS, EDS, SEM and HRTEM. The gas–sensing properties of as–prepared MoS{sub 2}nanostructures are tested at 175–230 °C temperatures for 50–500 ppm concentration range, using an efficient ceramic-tube sensor system via an intelligent gas testing system. A high response and selectivity towards carbon monoxide than other gases is observed. Comparative studies of MoS{sub 2}nanostructures for different concentration of carbon monoxide gas and definite sensor-stability for different gases are studied, as well. The sensor fabrication and sensing mechanism is discussed as well.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Enhanced photocatalytic degradation of phenol over Ag3PO4-BiOCl1−xBrx composites

Highlights: • Ag{sub 3}PO{sub 4}-BiOCl{sub 1−x}Br{sub x} composites were successfully synthesized and characterized. • The band energy of composites can be tunable by solid-solution strategy. • Appropriate band-gap structure facilitates charge separation property and light absorption. - Abstract: In this paper, a series of Ag{sub 3}PO{sub 4}-BiOCl{sub 1−x}Br{sub x} composites with adjustable band gap has been fabricated by using a facile two-step synthetic method. The photocatalytic activity of Ag{sub 3}PO{sub 4}-BiOCl{sub 1−x}Br{sub x} was evaluated by photocatalytic decomposition of phenol aqueous solution under simulated solar light irradiation. The result shows that Ag{sub 3}PO{sub 4}-BiOCl{sub 0.75}Br{sub 0.25} (1:5) composite possesses the best photocatalytic activity among all the as-prepared samples. The photocatalytic activity of Ag{sub 3}PO{sub 4}-BiOCl can be enhanced mainly owing to the strong light absorption ability by loading Ag{sub 3}PO{sub 4} on the surface of BiOCl, while the photocatalytic activities of Ag{sub 3}PO{sub 4}-BiOCl{sub 1−x}Br{sub x} (x = 0.25, 0.5, 0.75 and 1) composites could be enhanced by restraining the recombination of photo-generated electron-hole pairs. The enhanced solar-light photocatalytic activities of Ag{sub 3}PO{sub 4}-BiOCl{sub 1−x}Br{sub x} composites could be ascribed to the adjustable energy band structure, which facilitates the separation of photoinduced carriers. In addition, superoxide radicals (O{sub 2}{sup −}), holes (h{sup +}) and OH are considered to dominate the photocatalytic degration process. Moreover, a possible mechanism of deep understanding on the base of experimental results was proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Synthesis of carbon core–shell pore structures and their performance as supercapacitors

High-power supercapacitors require excellent electrolyte mobility within the pore network and high electrical conductivity for maximum capacitance and efficiency. Achieving high power typically requires sacrificing energy densities, as the latter demands a high specific surface area and narrow porosity that impedes ion transport. Here, we present a novel solution for this optimization problem: a nanostructured core–shell carbonaceous material that exhibits a microporous carbon core surrounded by a mesoporous, graphitic shell. The tunable synthesis parameters yielded a structure that features either a sharp or a gradual transition between the core and shell sections. Electrochemical supercapacitor testing using organic electrolyte revealed that these novel core–shell materials outperform carbons with homogeneous pore structures. The hybrid core–shell materials showed a combination of good capacitance retention, typical for the carbon present in the shell and high specific capacitance, typical for the core material. These materials achieved power densities in excess of 40 kW kg -1 at energy densities reaching 27 Wh kg -1 .

25 ENERGY STORAGE↗