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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Carbon flowers as electrocatalysts for the reduction of oxygen to hydrogen peroxide

Small-scale and decentralized production of H 2 O 2 via electrochemical reduction of oxygen is of great benefit, especially for sanitization, air and water purification, as well as for a variety of chemical processes. The development of low-cost and high-performance catalysts for this reaction remains a key challenge. Carbon-based materials have drawn substantial research efforts in recent years due to their advantageous properties, such as high chemical stability and high tunability in active sites and morphology. Deeper understanding of structure–activity relationships can guide the design of improved catalysts. We hypothesize that mass transport to active sites is of great importance, and herein we use carbon materials with unique flower-like superstructures to achieve high activity and selectivity for O 2 reduction to H 2 O 2 . The abundance of nitrogen active sites controlled by pyrolysis temperature resulted in high catalytic activity and selectivity for oxygen reduction reaction (ORR). The flower superstructure showed higher performance than the spherical nanoparticles due to greater accessibility to the active sites. Chemical activation improves the catalysts’ performances further, driving the production of H 2 O 2 to a record-setting rate of 816 mmol·g cat -1 ·h -1 using a bulk electrolysis setup. In conclusion, this work demonstrates the development of a highly active catalyst for the sustainable production of H 2 O 2 through rational design and synthetic control. The understanding from this work provides further insight into the design of future carbon-based electrocatalysts.

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

Application of Dislocation Theory to Minimize Defects in Artificial Solids Built with Nanocrystal Building Blocks

Conspectus. Oriented atomic attachment of colloidal inorganic nanocrystals represents a powerful synthetic method for preparing complex inorganic superstructures. Examples include fusion of nanocrystals into dimer and superlattice structures. If the attachment were perfect throughout, then the resulting materials would have single crystal-like alignment of the individual nanocrystals' atomic lattices. While individual colloidal nanocrystals typically are free of many defects, there are a multitude of pathways that can generate defects upon nanocrystal attachment. These attachment generated defects are typically undesirable, and thus developing strategies to favor defect-free attachment or heal defective interfaces are essential. There may also be some cases where attachment-derived defects are desirable. In this Account, we summarize our current understanding of how these defects arise, in order to offer guidance to those who are designing nanocrystal derived solids. The small size of inorganic nanocrystals means short diffusion lengths to the surface, which favor the formation of nanocrystal building blocks with pristine atomic structures. Upon attachment, however, there are numerous pathways that can lead to atomic scale defects, and bulk crystal dislocation theory provides an invaluable guide to understanding these phenomena. As an example, an atomic step edge can be incorporated into the interface leading to an extra half-plane of atoms, known as an edge dislocation. These dislocations can be well described by the Burgers vector description of dislocations, which geometrically identifies planes in which a dislocation can move. Our in situ measurements have verified that bulk dislocation theory predictions for 1D defects hold true at few-nanometer length scales in PbTe and CdSe nanocrystal interfaces. Ultimately, the applicability of dislocation theory to nanocrystal attachment enables the predictive design of attachment to prevent or facilitate healing of defects upon nanocrystal attachment. We applied similar logic to understand formation of planar (2D) defects such as stacking faults upon nanocrystal attachment. Again concepts from bulk crystal defect crystallography can identify attachment pathways that can prevent or deterministically form planar defects upon nanocrystal attachment. The concepts we discuss work well for identifying favorable attachment geometries for nanocrystal pairs ; however it is currently unclear how to translate these ideas to near-simultaneous multiparticle attachment. Geometric frustration, which prevents nanocrystal rotation, and yet-to-be considered defect generation pathways unique to multiparticle attachment complicate defect-free superlattice attachment. New imaging methods now allow for the direct observation of local attachment trajectories and may enable improved understanding of such multiparticle phenomena. With further refinement, a unified framework for understanding and ultimately eliminating structural defects in fused nanocrystal superstructures may well be achievable in coming years.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Oxidative Self-Assembly of Au/Ag/Pt Alloy Nanoparticles into High-Surface Area, Mesoporous, and Conductive Aerogels for Methanol Electro-oxidation

The ability to assemble nanoparticles (NPs) into functional nanostructures is critical for the advancement of nanoscience. However, common assembling techniques utilize organic ligands or biomolecules, which are detrimental for charge transport and interparticle coupling, which impede the efficient integration of low-dimensional properties. Herein, we report a methodology for the self-supported assembly of ultra-small (3-6 nm) Au/Ag/Pt alloy NPs into large, free-standing alloy superstructures (aerogels) that exhibit direct NP connectivity, high surface area (125 ± 0.43 to142 ± 0.93 m 2 /g) and mesoporosity (21.6 ± 2.2 nm), and superior electrocatalytic activity for methanol oxidation reaction (MOR). Precursor Au/Ag/Pt alloy NPs and hydrogels were synthesized via stepwise galvanic replacement reaction (GRR) of the glutathione (GSH)-coated Ag NPs, followed by oxidative removal of the surfactant ligands. The composition of alloy aerogels was tuned by varying the oxidant/GSH molar ratio, which governs the extent of Ag dealloying with in-situ generated HNO 3 and increases the exposure of Au and Pt on the aerogel surface. The alloy aerogels exhibit superior MOR mass activity, which is 21.4 and 2.5 times higher than those of the precursor NPs and commercial Pt (40 wt.%)/C electrocatalysts, respectively. The MOR surface-specific activity (MOR-SSA) of the aerogels was improved by >17% when the Pt content was increased from 22.4% to 31.2%. The aerogels exhibit improved electronic conductivity, enhanced tolerance for carbonaceous byproducts, and maintained ~94% of the initial MOR activity at -0.3 V for 24 h in an alkaline medium. In conclusion, the interconnected porous superstructure of the aerogel provides a facile conduit for molecules to reach the pristine active surface whereas the presence of oxophilic Au promotes the dissociative adsorption of methanol, enabling the Au/Ag/Pt alloy aerogel a high efficiency, durable electrocatalyst for next generation of energy conversion studies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Controlling the Balance between Remote, Pinhole, and van der Waals Epitaxy of Heusler Films on Graphene/Sapphire

Remote epitaxy is promising for the synthesis of lattice-mismatched materials, exfoliation of membranes, and reuse of expensive substrates. However, clear experimental evidence of a remote mechanism remains elusive. Alternative mechanisms such as pinhole-seeded epitaxy or van der Waals epitaxy can often explain the resulting films. Here, in this study, we show that growth of the Heusler compound GdPtSb on clean graphene/sapphire produces a 30° rotated (R30) superstructure that cannot be explained by pinhole epitaxy. With decreasing temperature, the fraction of this R30 domain increases, compared to the direct epitaxial R0 domain, which can be explained by a competition between remote versus pinhole epitaxy. Careful graphene/substrate annealing and consideration of the relative lattice mismatches are required to obtain epitaxy to the underlying substrate across a series of other Heusler films, including LaPtSb and GdAuGe. The R30 superstructure provides a possible experimental fingerprint of remote epitaxy, since it is inconsistent with the leading alternative mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Two-Dimensional Binary Superlattice of BNNT-Surfactant Vesicle Complex Induced by Electrostatic Interaction

For a wide range of practical applications of boron nitride nanotubes (BNNTs), it is essential to achieve their highly ordered self-assembled structures. This study reports on a two-dimensional (2D) binary superlattice of individually exfoliated BNNTs with a negative surface charge (p-BNNT25) and cationic surfactant vesicles (CTAT/SDBS vesicles, prepared by mixing cetyltrimethylammonium tosylate (CTAT) and sodium dodecylbenzenesulfonate (SDBS)) complexes through electrostatic interactions. Depending on the surface charge density of the CTAT/SDBS vesicles and the mass ratio between the CTAT/SDBS vesicle and p-BNNT25, the CTAT/SDBS-BNNT complexes formed highly ordered superstructures. These structures include an intercalated lamellar phase with a centered rectangular structure (ICLP), in which a 2D array of p-BNNT25 is inserted into the multilamellar structure, and an AB 3 structure, in which the BNNTs are surrounded by surfactant micelles in a triangular arrangement. To the best of our knowledge, this is the first demonstration of the fabrication of highly ordered superstructures of individually exfoliated and negatively charged BNNTs with positively charged surfactant vesicles through electrostatic interactions. This approach for the 2D binary superlattices of CTAT/SDBS-BNNT complexes induced by electrostatic interactions is expected to be beneficial for a wide range of one-dimensional (1D) nanoparticle applications.

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

Cluster-Spin-Glass Magnetic Behavior and Morphology in the Coordination Polymer Alloys Fe y Co 1– y BTT

We report the synthesis of a series of pseudo-1D coordination polymer (CP) materials with the formula Fe y Co 1–y BTT (BTT = 1,3,5-benzenetrithiolate). These materials were structurally characterized by PXRD Rietveld, EXAFS, and PDF analyses, revealing that the CP superstructure enables a continuous and isomorphous alloy between the two homometallic compounds. Lower Fe loadings exhibit emergent spin glass magnetic behavior, such as memory effects and composition-dependent spin glass response time constants ranging from 6.9 × 10 –9 s to 1.8 × 10 –6 s. These data are consistent with the formation of spin clusters within the lattice. The magnetic behavior in these materials was modeled via replica exchange Monte Carlo simulation, which provides a good match for the experimentally measured spin glassing and magnetic phase transitions. Furthermore, these findings underscore how the rigid superstructure of CP and MOF scaffolds can enable the systematic tuning of physical properties, such as the spin glass behavior described here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Driving Force Dependent Photoinduced Charge Transfer Dynamics in Polymer-Wrapped Semiconducting Single-Walled Carbon Nanotubes

Here, we investigate the thermodynamic driving-force dependences of photoinduced charge separation (CS) and subsequent charge transfer dynamics in single-walled carbon nanotube (SWNT)–perylenediimide (PDI) donor–acceptor (D–A) superstructures. Pump–probe spectroscopy reveals that [SWNT (•+)n ]-(PDI –• ) n CS states form on an ∼100 fs time scale following photoexcitation; these dynamics are invariant across an ∼400 mV driving force range, indicating that SWNT hole polaron formation time scales are determined by nanotube lattice and solvent relaxation. These CS states feature SWNT hole polarons adjacent to (geminate) and nearby (nongeminate) PDI radical anions. Analysis of the free energy dependence for charge recombination (CR) of [SWNT •+ ] geminate -(PDI –• ) CS states highlights an ∼2 meV value for D–A electronic coupling (HAB) and ∼0.93 eV for the total reorganization energy (λ T ). A corresponding driving force dependence of the CR dynamics for [SWNT •+ ] nongeminate -(PDI –• ) CS states indicates a diminished H AB value (∼0.6 meV) and a larger λ T (∼1.1 eV), consistent with larger transfer distances. SWNT excitons that persist following photoinduced CS drive photooxidation of PDI –• components of [SWNT (•+)n ]-(PDI –• ) n CS states ( 1 SWNT* + PDI •– → PDI + SWNT •– ); this reaction manifests a significantly reduced λ T value (∼0.67 eV) as the initially prepared SWNT reduced state bears the character of a conduction band injected electron ([SWNT •– ] CB ). This reaction thus gives rise to relaxed, nongeminate SWNT electron and hole polarons on the same nanotube; these polarons react on a 10 2 ps time scale independent of the electronic structure of these SWNT-PDI superstructures.

anions↗
DOE OSTI2022

Evolution of structure and transport properties of the Ba 8 Cu 16 P 30 clathrate-I framework with the introduction of Ga

Two type-I clathrates were synthesized by introducing Ga into the framework of the Ba 8 Cu 16 P 30 type-I clathrate. The introduction of minute amounts of Ga, 1.9% Ga/M total (where M total = Cu + Ga), resulted in the disturbance of the completely ordered Pbcn superstructure of Ba 8 Cu 16 P 30 . Ba 8 Cu 15.43(2) Ga 0.3 P 30.26(3) crystallizes in a partially ordered orthorhombic Pmna clathrate-I superstructure with five out of 15 framework sites being jointly occupied by metal+phosphorus. Increasing the Ga content resulted in all framework sites being occupied by metal + phosphorus in the archetype cubic Pm n clathrate-I crystal structure of Ba 8 Cu 14.5(3) Ga 1.3 P 30.2(4) with 8.2% Ga/M total . A combination of energy dispersive x-ray spectroscopy, inductively coupled plasma mass spectroscopy, and single crystal x-ray diffraction was used to determine the structures alongside the compositions. The positional disorder was verified by 31 P solid state NMR spectroscopy. Characterization of the transport properties indicated that the Ga-substituted samples exhibit higher Seebeck coefficients and electrical resistivities compared to its pristine counterpart, in line with the expected reduction of the hole concentration due to Ga/Cu substitution. Moderate improvements in the thermoelectric power factor and overall figure-of-merit were observed for samples with 6.9% and 3.8% Ga/M total as compared to those for the pristine Ba 8 Cu 16 P 30 clathrate. Finally, band structure calculations shed light on how Ga substitution affects the electronic structure and thermoelectric properties of studied clathrates.

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

43-0434 Bridge Inspection Report 2022

This report covers the inspection findings for the Routine Inspection of the Omega Bridge conducted on September 23-25, 2022 and the Fracture Critical Member (FCM) Inspection conducted on June 26-27, 2021. Note that due to complications with the under-bridge access unit, portions of the Routine Inspection and the entire FCM Inspection could not be completed in 2022. As a result, the superstructure condition reported herein is based on the 2021 inspection whereas the deck and substructure conditions are based on the 2022 inspection. The superstructure condition will be updated when the inspection is completed in 2023. The inspections were completed according to the standards referenced in EXHIBIT “D” SCOPE OF WORK AND TECHNICAL SPECIFICATIONS including the National Bridge Inspection Standards (23 CFR Part 650, dated 12/14/2004) and other FHWA, NMDOT, and AASHTO codes and standards.

42 ENGINEERING↗
DOE OSTI2024

CFD and systems engineering to minimize membrane-based carbon capture costs

In this study, we propose a superstructure for membrane-based carbon capture, addressing these challenges through the formulation of an optimization problem. The case study considers a flue gas with a flowrate of 1000 mol/s and a 30 % CO2 (molar basis), which is representative of steel plants. Reduced models, derived from rigorous CFD simulations of membrane modules, are utilized to enhance the efficiency of the optimization process. The reduced model includes specific input variables such as inlet flow rate, retentate and permeate pressures, and inlet CO2 concentration; while the CO2 recovery and purity in the permeate side are considered as output variables. In this way, we exploit the information from the CFD simulations in the superstructure, aiding in the selection of the optimal configuration for the multi-stage membrane process. The results underscore the efficiency of a multi-stage membrane design, showing capture costs around 45 $/t-CO2.

Pedrozo, Hector A.↗
DOE OSTI2024

Design and Optimization of Processes for Recovering Rare Earth Elements from End-of-Life Hard Disk Drives

In this poster, we first provide motivation for why rare earth elements as rare earth permanent magnets (REPM) are increasing in demand. We then highlight some of the recent work that has been done by several national labs (National Renewable Energy Laboratory (NREL), Environmental Protection Agency (EPA), Critical Minerals Institute (CMI)) on recycling rare earth elements from end-of-life hard disk drives (EOL). Then, we mention our long-term plan to design a feedstock agnostic process to recover rare earth elements as rare earth oxides from many different EOL products at once. Next, we discuss how we quantified the rare earth elements available for recycling from EOL hard disk drives from consumer desktops and laptops. We then discuss how we used superstructure optimization to design the optimal pathway. The proposed superstructure was modeled as a MILP optimization problem, selecting the net present value as the objective function. Costing data from the literature was used to inform this model whenever possible. However, due to the novelty of this research area, data were often unavailable, thus requiring the generation of flowsheets implemented in Aspen Plus.

Laliwala, Chris↗
DOE OSTI2024

Design and Optimization of Processes for Recovering Rare Earth Elements from End-of-Life Hard Disk Drives

In this conference paper, we propose a superstructure-based approach to finding the optimal pathways for recovering rare earth elements in their commercialized rare earth oxide form from end-of-life HDDs. The proposed superstructure was modeled as a MILP optimization problem, selecting the net present value as the objective function. Whenever possible, costing data taken from the literature was used to inform this mode. However, due to the novelty of this research area data were often not available thus requiring the generation of flowsheets that were implemented in Aspen Plus. To establish the base case optimal result, projections for the number of EOL HDDs in the U.S. available for recycling and estimates of the projected rare earth oxide prices over the lifetime of the plant were used to inform the model. The model was then expanded to include the recycling of EOL HDDs generated prior to the beginning of plant production (period ranging from 2006 through 2024).

Laliwala, Chris↗
NASA NTRS1975

The surface structure of titanium and its interaction with bromine and chlorine

The surface structure and composition of titanium have been studied by electron diffraction and Auger electron spectroscopy in the temperature range 25 to 850 C. Atomically clean, well-defined Ti surfaces were obtained by a combination of argon ion sputtering and thermal treatment at 700 to 800 C. A series of surface superstructures was observed as the crystal temperature was gradually decreased. The development of the superstructures is best explained as due to surface reconstruction as a result of surface relaxation. The interaction of bromine and chlorine vapors with clean Ti surfaces was investigated in the temperature range 25 to 500 C. Bromine exposure at room temperature gave rise to an amorphous surface layer, which on annealing transformed into an epitaxial TiBr2 structure. Chlorine interaction resulted in the formation of an epitaxial TiCl3 on both cold and hot Ti surfaces. Surface impurities inhibited the chemical interaction process on the Ti surface.

Khan, I. H.↗
NASA NTRS1982

LANDSAT multispectral scanner computer-compatible tape format, version 1.0

Unlike previous LANDSAT computer compatible tape (CCT) formats, the standard format of CCT's now includes a comprehensive field location and data description information superstructure composed of four records. The volume descriptor record, the text record, and the file pointer record reside in a volume directory file, which generally describes the data configuration and provides pointers to each data file. The file descriptor record for each data file describes the data structure within the file and provides pointers to certain fields within the file. These superstructure records primarily supply information about the data on the CCT as opposed to carrying the data themselves. The EROS Data Center's LANDSAT CCT version 1.0 product is presented which conforms to the concepts of the standard format as much as is possible with existing EDC systems.

Source record↗
NASA NTRS1988

Electron Diffraction Evidence for the Ordering of Excess Nickel Atoms by Relation to Stoichiometry in Nickel-Rich Beta'-Nial Formation of a Nickel-Aluminum (Ni2al) Superlattices

In electron diffraction patterns of nickel-rich beta-NiAl alloys, many anomalies are observed. One of these is the appearance of diffuse intensity maxima between the reflexions of the B2 structure. This is explained by the short-range ordering of the excess nickel atoms on the simple cubic sublattice occupied only by aluminum atoms in the stoichiometric, perfectly ordered NiAl alloy. After annealing Ni 37.5 atomic percent Al and Ni 37.75 atomic percent Al for 1 week at 300 and 400 C, the diffuse intensity maxima transformed into sharp superstructure reflexions. These reflexions are explained by the formation of the four possible variants of an ordered hexagonal superstructure corresponding to the Ni2Al composition. This structure is closely related to the Ni2Al3 structure (same space group) formed by the ordering of vacancies on the nickel sublattice in aluminum-rich beta-NiAl alloys.

Reynaud, F.↗
NASA NTRS1988

Experimental component mode synthesis of structures with sloppy joints

The accuracy of component mode synthesis is investigated experimentally for substructures coupled by nonideal joints. The work is based upon a segmented experimental beam for which free-interface frequency response matrices are measured for each segment. These measurements are used directly in component mode synthesis to predict the behavior of the assembled structure; the segments are then physically joined, and the resulting frequency response of the superstructure is compared to the prediction. Rotational freeplay is then introduced into the connecting joint, and the new superstructure frequency response is compared to the original linear component mode synthesis prediction. The level of accuracy to be expected in component mode synthesis is discussed in terms of the degree of nonlinearity in the joints, mode number, and mode shapes.

Blackwood, Gary H.↗
NASA NTRS1988

Experimental component mode systhesis of structures with nonlinear joints

The accuracy of component mode synthesis is investigated experimentally for substructures coupled by non-ideal joints. The work is based upon a segmented experimental beam for which the free-interface frequency response matrices are measured for each segment. These measurements are used directly in component mode synthesis to predict the behavior of the assembled structure; the segments are then physically joined and the resulting frequency response of the superstructure is compared to the prediction. Rotational freeplay is then introduced into the connecting joint and the new superstructure frequency response is compared to the original linear CMS prediction. The level of accuracy to be expected in component mode synthesis is discussed in terms of the degree of nonlinearity in the joints, mode number and mode shapes.

Blackwood, Gary H.↗
NASA NTRS1997

The Extragalactic X-ray Background in the 0.2 - 2 keV Range

We made the first measurement of the extragalactic 0.7 keV background. We detected the X-ray shadow of a neutral gas cloud in the Magellanic Bridge. We further constrained the point-like source contribution based on the mean spectrum of detected sources and on our early autocorrelation function analysis of the background. We find that our measurement extragalactic background intensity is significantly greater than the total point-like source contribution expected if sources are responsible for all the observed background intensity in the 1-2 keV range. For a further confirmation of the theoretical prediction of the hot intergalactic medium, we have conducted a pilot project to search for enhanced X-ray-emitting features near rich clusters of galaxies. We have reported the discovery of an elongated complex of extended X-ray-emitting objects in and around the galaxy cluster A2125, based on an archival deep ROSAT/PSPC observation. Using multicolor optical imaging of galaxies in the field, we find that this complex represents a hierarchical superstructure spanning approx. 11 Mpc at the redshift approx. 0.247. The multiple peak X-ray morphology and large blue galaxy fraction of A2125 indicate that the cluster is undergoing a coalescence of subunits. The superstructure contains two additional clusters, projected at distances of only 3 and 4.3 Mpc from A2125. The most interesting feature is, however, the low-surface-brightness X-ray emission from a moderate galaxy concentration away from individual clusters. The emission likely arises in a hot (approx. 10(exp 7) K) intergalactic medium, as predicted in N-body/hydro simulations of structure formation. These results demonstrate the potential of X-ray observations as a powerful tool to study the large-scale structure of the universe.

Wang, Q. Daniel↗