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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Machine Learning Discrimination and Ultrasensitive Detection of Fentanyl Using Gold Nanoparticle-Decorated Carbon Nanotube-Based Field-Effect Transistor Sensors

The opioid overdose crisis is a global health challenge. Fentanyl, an exceedingly potent synthetic opioid, has emerged as a leading contributor to the surge in opioid-related overdose deaths. The surge in overdose fatalities, particularly due to illicitly manufactured fentanyl and its contamination of street drugs, emphasizes the urgency for drug-testing technologies that can quickly and accurately identify fentanyl from other drugs and quantify trace amounts of fentanyl. In this paper, gold nanoparticle (AuNP)-decorated single-walled carbon nanotube (SWCNT)-based field-effect transistors (FETs) are utilized for machine learning-assisted identification of fentanyl from codeine, hydrocodone, and morphine. The unique sensing performance of fentanyl led to use machine learning approaches for accurate identification of fentanyl. Employing linear discriminant analysis (LDA) with a leave-one-out cross-validation approach, a validation accuracy of 91.2% is achieved. Meanwhile, density functional theory (DFT) calculations reveal the factors that contributed to the enhanced sensitivity of the Au-SWCNT FET sensor toward fentanyl as well as the underlying sensing mechanism. Finally, fentanyl antibodies are introduced to the Au-SWCNT FET sensor as specific receptors, expanding the linear range of the sensor in the lower concentration range, and enabling ultrasensitive detection of fentanyl with a limit of detection at 10.8 fg mL –1 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Temperature and dose rate effects on dislocation loop formation and decoration in self-ion irradiated high-purity Fe-Cr model alloys

Body-centered cubic (BCC) Fe-based alloys are promising candidate materials for advanced nuclear reactors. A widespread perception is that the addition of Cr favors the formation of ½ <111> dislocation loops. However, the Cr effects on dislocation loop formation/evolution remain unclear due to the limited experimental studies. In this study, we irradiate ultra-high purity bulk BCC Fe-xCr (x = 3, 5, and 8 wt%) with 6.7-8 MeV Fe ions over a wide range of temperatures (Tirr = 250-500 °C) and dose rates (10⁻⁵ to 10⁻³ dpa/s) to two midrange doses (0.35 and 3.5 dpa). The major irradiation-induced microstructures are loop decoration along non-screw dislocation lines at low temperatures and high dose rates as well as self-assembled loops at elevated temperatures. Post-irradiation Burgers vector analysis via g•b method on loops and electron tomography reveals that <001> preponderance is observable in all irradiated Fe-Cr samples at elevated temperature, resulting from stronger elastic energy originating from <001> edge.

Li, Yao [University of Tennessee (UT)]↗
DOE OSTI2022

Electrochemically decorated gold nanoparticles on CVD graphene ChemFET sensor for the highly sensitive detection of As(III)

Here, in this paper, we report a novel reusable receptor-free chemically sensitive field-effect transistor (ChemFET) sensor for the sensitive detection of As(III) using electrochemical doping of Au nanoparticles (AuNPs)-chemical vapour deposition (CVD) graphene (Gr) sensing film (AuNPs-Gr). The sensor consists of a single-gap gold electrode and a single layer of CVD graphene as a conducting/sensing channel decorated with a thin layer of electrochemically deposited AuNPs to catalyze the electroreduction of As(III) ions onto the sensing channel. A new detection strategy was proposed by measuring the resistance change rate of the AuNPs-Gr sensing channel modified between the source electrode and drain electrode, wherein the resistance change was caused by the electrochemical doping of As(0). The results indicated that the electrochemical doping of As(0) onto the sensing channel led to an increase in resistance through the doping interaction among As(0), AuNPs and graphene, enabling the proposed sensor to have an extraordinary detection performance with a high sensitivity. Moreover, the proposed sensor can be recycled by removing the As(0) deposited on the sensing film with the aid of a simple electrochemical oxidization process. Additionally, the mechanism of the sensing strategy based on the electrochemical n-doping of As(0) into the AuNPs-Gr sensing film was investigated using a top liquid gate electrode. The As(III) concentration detected by the AuNPs-Gr ChemFET sensor was as low as 0.001 μg/L, demonstrating that such sensors with a compatible sensing strategy can be used to detect As(III) with high sensitivity, easy fabrication, fast response and can be recycled.

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

Investigating the impact of preparation routes on the properties of copper-decorated silicon particles as anode materials for lithium-ion batteries

In recent years, the calendar life of Si has been recognized as a significant issue that must be addressed prior to technology deployment: The carbon conductive additive is a potential source of parasitic side reactions. However, carbon remains essential due to the low electronic conductivity of Si. In this study, we investigate the use of Cu as a conductive additive and potential alternative to carbon. Some Cu-decorated silicon particles (Si Cu ) were prepared using physical vapor deposition (PVD) via sputtering and high-energy milling. Other Si Cu particles were prepared by using a solution method and examined briefly. The milling method caused Cu to appear as island-like features on the Si surface, whereas the PVD method initially produced similar island-like features that gradually developed into a continuous coating around the Si as sputtering time increased. Electrodes fabricated from Si Cu exhibited lower overall resistivity, demonstrating the beneficial effect of Cu in improving electronic percolation through the electrode. Electrochemical tests showed that the milled SiCu exhibited higher capacity retention, improved rate capability, and lower overpotential. Furthermore, Si Cu coupled with an NMC811 cathode exhibited lower leakage currents compared with the baseline silicon, indicating that incorporating Cu provided an additional advantage of minimizing parasitic currents in the cells.

25 ENERGY STORAGE↗
DOE OSTI2024

Design, Synthesis, and Evaluation of Noble Metal Nanoparticles and In Situ-Decorated Carbon-Supported Nanoparticle Electrocatalysts Using Hypergolic Reactions

Here, we report the first synthesis of metal nanoparticles and supported metal nanoparticles on carbon by using hypergolic reactions. Specifically, we report the synthesis of noble metal nanoparticles (Pt, Ag, and Au) using sodium hydride (NaH) as both an ignition trigger and a reducing agent for the corresponding metal salt precursors. In addition, we report the one-step, in situ synthesis of Pt nanoparticles supported on carbon by adding sucrose as the carbon source. The hypergolically synthesized nanoparticles display elliptical morphology and are more crystalline compared with those conventionally synthesized in solution using sodium borohydride (NaBH 4 ). When tested as electrocatalysts, the hypergolic Pt nanoparticles exhibit more than 2 times higher specific electrochemical active surface area (ECSA) and a higher half-wave potential (E 1/2 ) of 0.94 V vs the reversible hydrogen electrode (RHE) compared to the conventionally synthesized ones. In addition, the electrocatalyst based on the in situ synthesized carbon that was decorated with the Pt nanoparticles synthesized hypergolically outperforms an analogous, state of the art, commercial PtC system. For example, the former shows an attractive E 1/2 (0.94 V) compared with 0.9 V for the commercial PtC. Accelerated durability tests (ADT) in an alkaline environment add another advantage. After 10 000 cycles, the hypergolically synthesized system shows a smaller reduction of E 1/2 and less degradation compared to the commercial PtC (10 mV compared to ∼30 mV). The work described here represents the first reported synthesis using hypergolic reactions of metal nanoparticles as well as supported metal nanoparticles. The properties of the resulting electrocatalysts demonstrate the versatility and promise of the new approach in materials synthesis and open new avenues for further investigation as electrocatalysts.

Chalmpes, Nikolaos↗
DOE OSTI2026

Decorated Honeycomb Lattice and Successive Magnetic Transitions of the Delafossite Derivative K 4 Ni 5 Te 3 O 16

Here, we report the synthesis and characterization of the delafossite derivative K 4 Ni 5 Te 3 O 16 , which hosts a decorated honeycomb Ni 2+ lattice. Single-crystal X-ray diffraction, electron microscopy, and neutron diffraction establish a noncentrosymmetric Pmm2 crystal structure that combines regular honeycomb units with elongated motifs formed by Ni 2+ trimers along extended edges. Magnetic susceptibility reveals strong antiferromagnetic interactions, while heat capacity measurements identify two successive magnetic transitions at 30 and 12 K. Neutron diffraction shows that these transitions correspond to a progression from partial to full long-range magnetic order on distinct Ni sites, reflecting competition among the various exchange interactions. The resulting magnetic point group, mm2.1′, inherits the lattice polarity and permits high-order magnetoelectric coupling. Consistent with this symmetry, a quadratic magnetic-field-induced polarization is experimentally observed below the magnetic ordering temperature, likely arising from exchange-driven magnetostriction coupled to the polar lattice. These results establish K 4 Ni 5 Te 3 O 16 as an interesting platform for engineering B-site ordering in delafossite derivatives to realize complex quantum magnetism and functional responses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Trinuclear Copper(I) and Silver(I) Complexes of a Pentafluorosulfanyl-Decorated Pyrazolate

Here, this study reports the synthesis and characterization of the first fluorinated coinage metal pyrazolates with SF 5 groups, specifically {[3-(SF 5 )­Pz]­M} 3 (M = Cu, Ag), and compares them to trifluoromethylated analogs. X-ray analysis reveals different pyrazolyl ligand orientations and metallophilic interactions, as well as supramolecular structures influenced by fluorinated substituents and metals. The {[3-(SF 5 )­Pz]­M} 3 complexes form face-to-face sandwich adducts with benzene. Photophysical investigations show that copper complexes exhibit long-lived phosphorescence, while silver analogs display fast fluorescence, with emission properties modulated by substituents, solvent environment, and intermolecular interactions. Computational studies confirm the experimental geometries and demonstrate that SF 5 substituents increase the π-acidity and enhance arene binding over the analogs featuring the smaller and less-electron-withdrawing CF 3 groups and provide insights into metallophilic interactions and photoluminescence. These newly uncovered SF 5 decorated materials, with enhanced π-acidity and arene-binding ability, are promising materials for molecular sensing and tunable luminescence.

Vanga, Mukundam [University of Texas, Arlington, T↗
DOE OSTI2023

Robust Copper-Based Nanosponge Architecture Decorated by Ruthenium with Enhanced Electrocatalytic Performance for Ambient Nitrogen Reduction to Ammonia

Electrochemical conversion of nitrogen to green ammonia is an attractive alternative to the Haber–Bosch process. However, it is currently bottlenecked by the lack of highly efficient electrocatalysts to drive the sluggish nitrogen reduction reaction (N2RR). In this work, we strategically design a cost-effective bimetallic Ru–Cu mixture catalyst in a nanosponge (NS) architecture via a rapid and facile method. The porous NS mixture catalysts exhibit a large electrochemical active surface area and enhanced specific activity arising from the charge redistribution for improved activation and adsorption of the activated nitrogen species. Benefiting from the synergistic effect of the Cu constituent on morphology decoration and thermodynamic suppression of the competing hydrogen evolution reaction, the optimized Ru 0.15 Cu 0.85 NS catalyst presents an impressive N 2 RR performance with an ammonia yield rate of 26.25 μg h –1 mg cat. –1 (corresponding to 10.5 μg h –1 cm –2 ) and Faradic efficiency of 4.39% as well as superior stability in alkaline medium, which was superior to that of monometallic Ru and Cu nanostructures. Additionally, this work develops a new bimetallic combination of Ru and Cu, which promotes the strategy to design efficient electrocatalysts for electrochemical ammonia production under ambient conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Surface Decoration of Platinum Catalysts by ZrO 2– x Nanoclusters for Durable Fuel Cell Applications

Improving the activity and durability of carbon-supported platinum catalysts for the oxygen-reduction reaction (ORR) in acidic electrolytes is crucial to reducing the high overpotentials and power loss over time in proton-exchange membrane fuel cells (PEMFCs). We found that platinum nanoparticle catalyst deposited on an engineered carbon support in the presence of zirconium enabled higher ORR activity and 25% better retention in electrochemically active surface area (ECSA), thereby improving durability. The use of zirconium precursor in the carbon synthesis process led to the formation of atomically dispersed Zr and ZrO 2 nanoparticles on the support. Upon Pt deposition and subsequent heat treatment, the ZrO 2 particles preferentially rearranged on and around the platinum nanoparticles in a chemically reduced form as zirconium suboxide (ZrO 2-x ) surface-decorated nanoclusters, which mitigated Pt nanoparticle coarsening. Finally, analysis of the here-to-fore unknown catalyst structure as well as its performance and durability in a PEM fuel cell membrane electrode assembly (MEA) is discussed.

25 ENERGY STORAGE↗
DOE OSTI2024

Long Excited-State Lifetimes in Three-Coordinate Copper(I) Complexes via Triplet–Triplet Energy Transfer to Pyrene-Decorated Isocyanides

There has been much effort to improve excited-state lifetimes in photosensitizers based on earth-abundant first-row transition metals. Copper(I) complexes have gained significant attention in this field, and in most cases, sterically driven approaches are used to optimize their lifetimes. This study presents a series of three-coordinate copper(I) complexes (Cu1–Cu3) where the excited-state lifetime is extended by triplet–triplet energy transfer. The heteroleptic compounds feature a cyclohexyl-substituted β-diketiminate (CyNacNac Me ) paired with aryl isocyanide ligands, giving the general formula Cu(CyNacNac Me )(CN-Ar) (CN-dmp = 2,6-dimethylphenyl isocyanide for Cu1; CN-pyr = 1-pyrenyl isocyanide for Cu2; CN-dmp-pyr = 2,6-dimethyl-4-(1-pyrenyl)phenyl isocyanide for Cu3). The nature, energies, and dynamics of the low-energy triplet excited states are assessed with a combination of photoluminescence measurements at room temperature and 77 K, ultrafast transient absorption (UFTA) spectroscopy, and DFT calculations. The complexes with the pyrene-decorated isocyanides (Cu2 and Cu3) exhibit extended excited-state lifetimes resulting from triplet–triplet energy transfer (TTET) between the short-lived charge-transfer excited state ( 3 CT) and the long-lived pyrene-centered triplet state ( 3 pyr). This TTET process is irreversible in Cu3, producing exclusively the 3 pyr state, and in Cu2, the 3 CT and 3 pyr states are nearly isoenergetic, enabling reversible TTET and long-lived 3 CT luminescence. The improved photophysical properties in Cu2 and Cu3 result in improvements in activity for both photocatalytic stilbene E/Z isomerization via triplet energy transfer and photoredox transformations involving hydrodebromination and C–O bond activation. Furthermore, these results illustrate that the extended excited-state lifetimes achieved through TTET result in newly conceived photosynthetically relevant earth-abundant transition metal complexes.

14 SOLAR ENERGY↗
DOE OSTI2023

A modular vaccine platform enabled by decoration of bacterial outer membrane vesicles with biotinylated antigens

Engineered outer membrane vesicles (OMVs) derived from Gram-negative bacteria are a promising technology for the creation of non-infectious, nanoparticle vaccines against diverse pathogens. However, antigen display on OMVs can be difficult to control and highly variable due to bottlenecks in protein expression and localization to the outer membrane of the host cell, especially for bulky and/or complex antigens. Here, we describe a universal approach for avidin-based vaccine antigen crosslinking (AvidVax) whereby biotinylated antigens are linked to the exterior of OMVs whose surfaces are remodeled with multiple copies of a synthetic antigen-binding protein (SNAP) comprised of an outer membrane scaffold protein fused to a biotin-binding protein. We show that SNAP-OMVs can be readily decorated with a molecularly diverse array of biotinylated subunit antigens, including globular and membrane proteins, glycans and glycoconjugates, haptens, lipids, and short peptides. When the resulting OMV formulations are injected in mice, strong antigen-specific antibody responses are observed that depend on the physical coupling between the antigen and SNAP-OMV delivery vehicle. Overall, these results demonstrate AvidVax as a modular platform that enables rapid and simplified assembly of antigen-studded OMVs for application as vaccines against pathogenic threats.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Atomic motifs govern the decoration of grain boundaries by interstitial solutes

Abstract Grain boundaries, the two-dimensional defects between differently oriented crystals, tend to preferentially attract solutes for segregation. Solute segregation has a significant effect on the mechanical and transport properties of materials. At the atomic level, however, the interplay of structure and composition of grain boundaries remains elusive, especially with respect to light interstitial solutes like B and C. Here, we use Fe alloyed with B and C to exploit the strong interdependence of interface structure and chemistry via charge-density imaging and atom probe tomography methods. Direct imaging and quantifying of light interstitial solutes at grain boundaries provide insight into decoration tendencies governed by atomic motifs. We find that even a change in the inclination of the grain boundary plane with identical misorientation impacts grain boundary composition and atomic arrangement. Thus, it is the smallest structural hierarchical level, the atomic motifs, that controls the most important chemical properties of the grain boundaries. This insight not only closes a missing link between the structure and chemical composition of such defects but also enables the targeted design and passivation of the chemical state of grain boundaries to free them from their role as entry gates for corrosion, hydrogen embrittlement, or mechanical failure.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Trace benzene capture by decoration of structural defects in metal–organic framework materials

Abstract Capture of trace benzene is an important and challenging task. Metal–organic framework materials are promising sorbents for a variety of gases, but their limited capacity towards benzene at low concentration remains unresolved. Here we report the adsorption of trace benzene by decorating a structural defect in MIL-125-defect with single-atom metal centres to afford MIL-125-X (X = Mn, Fe, Co, Ni, Cu, Zn; MIL-125, Ti 8 O 8 (OH) 4 (BDC) 6 where H 2 BDC is 1,4-benzenedicarboxylic acid). At 298 K, MIL-125-Zn exhibits a benzene uptake of 7.63 mmol g −1 at 1.2 mbar and 5.33 mmol g −1 at 0.12 mbar, and breakthrough experiments confirm the removal of trace benzene (from 5 to <0.5 ppm) from air (up to 111,000 min g −1 of metal–organic framework), even after exposure to moisture. The binding of benzene to the defect and open Zn(II) sites at low pressure has been visualized by diffraction, scattering and spectroscopy. This work highlights the importance of fine-tuning pore chemistry for designing adsorbents for the removal of air pollutants.

Chemistry↗
DOE OSTI2022

Reaction processes at step edges on S-decorated Cu(111) and Ag(111) surfaces: MD analysis utilizing machine learning derived potentials

We report a variety of complexation, reconstruction, and sulfide formation processes can occur at step edges on the {111} surfaces of coinage metals (M) in the presence of adsorbed S under ultra-high vacuum conditions. Given the cooperative many-atom nature of these reaction processes, Molecular Dynamics (MD) simulation of the associated dynamics is instructive. However, only quite restricted Density Functional Theory (DFT)-level ab initio MD is viable. Thus, for M = Ag and Cu, we instead utilize the DeePMD framework to develop machine-learning derived potentials, retaining near-DFT accuracy for the M–S systems, which should have broad applicability. These potentials are validated by comparison with DFT predictions for various key quantities related to the energetics of S on M(111) surfaces. The potentials are then utilized to perform extensive MD simulations elucidating the above diverse restructuring and reaction processes at step edges. Key observations from MD simulations include the formation of small metal–sulfur complexes, especially MS 2 ; development of a local reconstruction at A-steps featuring an S-decorated {100} motif; and 3D sulfide formation. Additional analysis yields further information on the kinetics for metal–sulfur complex formation, where these complexes can strongly enhance surface mass transport, and on the propensity for sulfide formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Hidden features in the OH-stretching spectra of amino acid decorated air–water interfaces

Chemical reactivity at the air–water interface is governed by the interfacial solvation of reactive species. For instance, during aqueous amino acid-based CO 2 absorption, water reorganizes around the reactive sites and couples dynamically with reaction pathways, facilitating the reaction. In this context, surface-sensitive vibrational sum-frequency generation (vSFG) spectroscopy can probe the OH stretch vibrations of interfacial water and determine the solvation structures around reactants and products, thereby furthering our understanding of the role of interfacial solvation. However, vSFG spectra of the air–water interface in the presence of charged species can be remarkably complex; key species-bound local water structures with distinct orientations may be hidden beneath prominent vSFG peaks arising from water–water hydrogen bonds and remain difficult to resolve. Here, we measure and compute vSFG spectra of the water OH stretch at air–water interfaces decorated with amino acids in their zwitterionic and anionic forms, as well as equimolar mixtures of these forms with bicarbonate. The latter represents post-CO 2 -absorption conditions. We find that computing depth- and frequency-dependent spectral densities—decomposed into contributions from water molecules hydrogen-bonded exclusively to other water molecules, exclusively to amines, exclusively to carboxylates, or shared between these polar/charged groups—is indispensable for accurate interpretation of the vSFG spectra. Key findings include orientational flip-flop in water sub-layers, strong carboxylate-water H-bonding, and water orientational ordering extending into the bulk aqueous phase induced by anionic amino acids. Here, this study provides a computational spectroscopic platform for improved understanding of interfacial solvation relevant to interfacial reactivity.

Air-water interface↗
DOE OSTI2022

Testing Asoleyo Decorative Solar Cell and Modules: Cooperative Research and Development, CRADA Number CRD-20-16732 (Final Report)

Team Asoleyo is transforming the utilitarian rectangular grid that dominates the visual style of standard solar panels by re-designing solar cells’ silver contact grid using principles of symmetry, rhythm, and line. Our designs use well-established manufacturing equipment, techniques, and materials, achieving similar manufacturing costs but far superior aesthetic effect- without the need for additional layers or occlusion. This project will test new decorative PV Cell front contact designs, individually and interconnected within modules, for their performance characteristics.

14 SOLAR ENERGY↗
DOE OSTI2022

MoS 2 -Decorated Graphene@porous Carbon Nanofiber Anodes via Centrifugal Spinning

Sodium-ion batteries (SIBs) are promising alternatives to lithium-ion batteries as green energy storage devices because of their similar working principles and the abundance of low-cost sodium resources. Nanostructured carbon materials are attracting great interest as high-performance anodes for SIBs. Herein, a simple and fast technique to prepare carbon nanofibers (CNFs) is presented, and the effects of carbonization conditions on the morphology and electrochemical properties of CNF anodes in Li- and Na-ion batteries are investigated. Porous CNFs containing graphene were fabricated via centrifugal spinning, and MoS 2 were decorated on graphene-included porous CNFs via hydrothermal synthesis. The effect of MoS 2 on the morphology and the electrode performance was examined in detail. The results showed that the combination of centrifugal spinning, hydrothermal synthesis, and heat treatment is an efficient way to fabricate high-performance electrodes for rechargeable batteries. Furthermore, CNFs fabricated at a carbonization temperature of 800 °C delivered the highest capacity, and the addition of MoS 2 improved the reversible capacity up to 860 mAh/g and 455 mAh/g for Li- and Na-ion batteries, respectively. A specific capacity of over 380 mAh/g was observed even at a high current density of 1 A/g. Centrifugal spinning and hydrothermal synthesis allowed for the fabrication of high-performance electrodes for sodium ion batteries.

25 ENERGY STORAGE↗