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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Enhanced Water Interaction at Dual Cu Sites Within the Defects on a Copper Sulfide Layer

Electrochemical transformations of stable molecules and water into fuels and value-added chemicals require efficient catalyst surfaces. Introducing controlled defects at atomic scales can offer promising routes to enhance catalyst performance. In this study, we found novel dual copper site (-Cu-Cu-) defects within a copper sulfide (Cu-S) layer supported on Cu(111). Using scanning tunneling microscopy (STM) and density functional theory (DFT), we found these dual copper sites enhance molecular adsorption strength, specifically for water molecules, compared to intact Cu-S layer or pristine copper surfaces. This discovery highlights the potential of engineered dual-site copper defects to advance electrochemical catalytic materials, particularly for reactions involving water activation.

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

Adhesively Bonded Copper and Polyimide for Flexible Printed Circuit Boards: A Data-Driven Degradation Study Under Accelerated Aging

The long-term durability of polyimide laminated adhesive based flexible printed circuit boards (PCBs) is critical to the microelectronics industry. The interface of the adhesive layer binding the polyimide and copper layers is particularly vulnerable since decreased bonding strength can lead to deadhesion, performance loss, and premature device failure. Here, in this study, adhesive-bonded polyimide and copper samples are subjected to 1000 h of damp heat exposure (85 °C/85%RH) to evaluate the impact of moisture and copper inclusion on the adhesive bonding performance. Significant copper diffusion through the adhesive layer is observed, which, combined with moisture uptake, is found to substantially weaken interfacial adhesion in copper-containing samples, thereby reducing device lifetime. Observed surface and bulk material changes are correlated to adhesion strength using the network structural equation modeling (netSEM) approach, resulting in a robust predictive model of performance degradation based on measurable materials properties.

Chemistry↗
DOE OSTI2021

Electrodeposition of ligand-free copper nanoparticles from aqueous nanodroplets

Copper nanoparticles have emerged as promising electrocatalysts for energy storage and conversion. Generally, homogenous nanoparticle synthesis requires a stabilizing ligand, which may influence the electrocatalysis. Ligands can be avoided by direct nanoparticle electrodeposition. Here, we extend nanodroplet-mediated electrodeposition to the electrodeposition of copper nanoparticles from aqueous nanodroplets suspended in 0.1 M tetrabutylammonium hexafluorophosphate ([TBA][PF 6 ]) and 1,2-dichloroethane. Stochastic electrochemistry on microelectrodes was used to elucidate nanoparticle growth kinetics for various solution conditions and substrate materials. A study on the effect of surfactants on nanoparticle morphology and growth kinetics demonstrated the surfactant's role as an avenue for morphological control. Nanoparticle morphology was studied by Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM). Energy-dispersive X-ray Spectroscopy (EDX) confirmed the presence of copper nanoparticles. TEM and Selected Area Electron Diffraction (SAED) confirmed nanoparticle size, morphology, and polycrystallinity. We demonstrate tunable nanoparticle size using cyclic voltammetry on single aqueous nanodroplets by altering the voltammetric sweeping potentials of copper electroreduction. Finite element simulations validate the voltammetric response and ability to control the nanoparticle size with nanometer resolution during a voltammetric sweep. These results inform the electrodeposition of copper nanoparticles from aqueous nanodroplets for important applications, such as the conversion of CO 2 to hydrocarbon fuels.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effect of growth dynamics on the structural, photophysical and pseudocapacitance properties of famatinite copper antimony sulphide colloidal nanostructures (including nanosheets)

Facile phase selective synthesis of copper antimony sulphide (CAS) nanostructures is important because of their tunable photoconductive and electrochemical properties. In this study, off-stoichiometric famatinite phase CAS (fCAS) quasi-spherical and quasi-hexagonal colloidal nanostructures (including nanosheets) of sizes, 2.4–18.0 nm were grown under variable conditions of temperature (60–200 °C), time and oleylamine capping ligand concentration using copper(II) acetylacetonate and antimony(III) diethyldithiocarbamate precursors. Data from powder X-ray diffraction, Raman spectroscopy and high-resolution scanning/transmission electron microscopy confirm the tetragonal structure of the famatinite phase. X-ray photoelectron spectroscopy, transmission electron microscopy and scanning electron microscopy-energy dispersive X-ray spectroscopy data suggest a correlation of particle size, morphology and composition of the off-stoichiometric fCAS nanostructures with growth temperature and time, and oleylamine concentration. The off-stoichiometric Cu 3-a Sb 1+b S 4±c (a, b, c – mole fractions) nanostructures being severely copper-deficient and antimony-rich, exhibit shallow-lying acceptor copper vacancy states, deep-lying donor states of antimony interstitials, sulphur vacancies and antimony-copper antisites and shallow-lying acceptor surface trapping states. Further, these electronic states are likely implicated in tunable UV-visible absorption and bandgaps between 2.3 and 2.8 eV, and broad visible-NIR photoluminescence with fast recombination of radiative lifetimes between 0.2 and 6.2 ns, confirmed from absorption, steady-state and time-resolved photoluminescence spectroscopies. Additionally, cyclic voltammetry and electrochemical impedance spectroscopy confirm that electrodes of the fCAS nanostructures display slightly variable pseudocapacitance of charge-storage primarily via possible sodium ion intercalation with a high specific capacitance of ~84 F g -1 obtained at a scan rate of 5 mV s -1 . Overall, these results show the influence of composition, in particular point defects, phase quality and morphology on the optical and pseudocapacitance properties of fCAS nanostructures, suitable as solar absorbers or electrodes for energy storage devices.

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

The histone H3-H4 tetramer is a copper reductase enzyme

Eukaryotic histone H3-H4 tetramers contain a putative copper (Cu 2+ ) binding site at the H3-H3′ dimerization interface with unknown function. The coincident emergence of eukaryotes with global oxygenation, which challenged cellular copper utilization, raised the possibility that histones may function in cellular copper homeostasis. We report that the recombinant Xenopus laevis H3-H4 tetramer is an oxidoreductase enzyme that binds Cu 2+ and catalyzes its reduction to Cu 1+ in vitro. Loss- and gain-of-function mutations of the putative active site residues correspondingly altered copper binding and the enzymatic activity, as well as intracellular Cu 1+ abundance and copper-dependent mitochondrial respiration and Sod1 function in the yeast Saccharomyces cerevisiae . The histone H3-H4 tetramer, therefore, has a role other than chromatin compaction or epigenetic regulation and generates biousable Cu 1+ ions in eukaryotes.

Attar, Narsis↗
DOE OSTI2023

Copper plating qualification process for the fundamental power coupler waveguides for CEBAF cryomodules

To provide sufficient energy for CEBAF operation, cryomodules and components are being refurbished yearly as necessary. Copper plated fundamental power coupler waveguides are important components of the cryomodules. The integrity and quality of copper plating is critical to reduce the heat load from the waveguides into the He bath at 2.07 K. A search of copper plating resources is underway for plating or re-plating CEBAF-style waveguides. This effort ensures a continuous capability of copper plating on cryomodule components, especially on waveguides. To qualify plating vendors, the waveguide copper plating specifications were revisited, and a thorough plating evaluation process is being developed. The evaluation process ranges from coupon testing to sample waveguide qualification. Recent results are summarized and future work is planned.

Zhao, Liang↗
DOE OSTI2023

Copper plating qualification process for the fundamental power coupler waveguides for CEBAF cryomodules

To provide sufficient energy for CEBAF operation, cryomodules and components are being refurbished yearly as necessary. Copper plated fundamental power coupler waveguides are important components of the cryomodules. The integrity and quality of copper plating is critical to reduce the heat load from the waveguides into the He bath at 2.07 K. A search of copper plating resources is underway for plating or re-plating CEBAF-style waveguides. This effort ensures a continuous capability of copper plating on cryomodule components, especially on waveguides. To qualify plating vendors, the waveguide copper plating specifications were revisited, and a thorough plating evaluation process is being developed. The evaluation process ranges from coupon testing to sample waveguide qualification. Recent results are summarized and future work is planned.

Zhao, Liang↗
DOE OSTI2023

Microstructure development and properties of micro-alloyed copper, Cu-0.3Zr-0.15Ag, produced by electron beam additive manufacturing

A micro-alloyed copper powder, Cu-0.3Zr-0.15Ag wt.%, was produced using gas atomization reaction synthesis. Zirconium was added to copper to sequester the oxygen present as copper oxide surface films on the powder particles. The as-received powders, as well as the intentionally oxidized powders were used to fabricate solid test articles by electron beam powder bed fusion additive manufacturing. Dense samples fabricated from as-received powder demonstrated nominal UTS, yield, and elongation values at 260 MPa, 150 MPa, and 34%, respectively. The average electrical conductivity of these samples was measured at 95% of the international annealed copper standard (IACS). Samples fabricated from the oxidized powder exhibited nominal UTS, yield, and elongation of 241 MPa, 146 MPa, and 43%, respectively, with an electrical conductivity of 95 % IACS. During characterization, it was observed that, rather than forming nano-scale dispersoids, the Zirconia (ZrO 2 ) appeared as discontinuous stringers in the metallographic cross-sections that crossed grain and melt pool boundaries. This was rationalized by tracing the presence of the micro-alloying addition of elemental zirconium, which was found to react with surface oxides dissociated in the melt pool to form ZrO 2 , which then solidified on the surface of the melt pool through an allotropic transformation to monoclinic ZrO 2 in discontinuous films and spheroids ranging in size from nanometers to microns. This was confirmed by microscopic analysis of the tops of the melt pools. On subsequent melt passes, these ZrO 2 structures were displaced and redistributed within the melt pool.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hole‐Carrier‐Dominant Transport in 2D Single‐Crystal Copper

Abstract In 2D noble metals like copper, the carrier scattering at grain boundaries has obscured the intrinsic nature of electronic transport. However, it is demonstrated that the intrinsic nature of transport by hole carriers in 2D copper can be revealed by growing thin films without grain boundaries. As even a slight deviation from the twin boundary is perceived as grain boundaries by electrons, it is only through the thorough elimination of grain boundaries that the hidden hole‐like attribute of 2D single‐crystal copper can be unmasked. Two types of Fermi surfaces, a large hexagonal Fermi surface centered at the zone center and the triangular Fermi surface around the zone corner, tightly matching to the calculated Fermi surface topology, confirmed by angle‐resolved photoemission spectroscopy (ARPES) measurements and vivid nonlinear Hall effects of the 2D single‐crystal copper account for the presence of hole carriers experimentally. This breakthrough suggests the potential to manipulate the majority carrier polarity in metals by means of grain boundary engineering in a 2D geometry.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Transient Copper Exposure During Embryogenesis and Temperature Affect Developmental Rate, Survival, and Fin Regeneration in Japanese Medaka ( Oryzias latipes )

Combined environmental stressors that an organism experiences can have both immediate and lasting consequences. In this paper we exposed medaka (Oryzias latipes) embryos to sublethal copper sulfate (CuSO 4 ) (0, 10, and 100 ppb) in combination with different rearing temperatures (27, 30, and 33°C) to assess acute and latent effects on development, growth, and regenerative capacity. Embryos exposed to CuSO 4 and/or higher temperatures hatched significantly earlier. At 4 months post-exposure, fish exposed to low levels of CuSO 4 during development had higher survival, while fish exposed to both 100 ppb CuSO 4 and 33°C temperatures had significantly lower survival. Additionally, a sex-specific effect of embryonic CuSO 4 exposure was observed as female mass decreased with increasing copper dose. We also assessed caudal fin regenerative capabilities in both embryo-exposed fish at 4 months of age and adult medaka that were exposed to 0, 10, and 100 ppb CuSO 4 at room temperature during a 14- day trial. Whereas fin regeneration was unaffected by adult exposure to copper, fish transiently exposed during embryogenesis displayed an initial increase in fin growth rate and an increased incidence of abnormal fin morphology following regrowth. Collectively, these data suggest that developmental copper exposure has the potential to exert long lasting impacts to organismal growth, survival, and function.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2023

The Reductive Leaching of Chalcopyrite by Chromium(II) Chloride for the Rapid and Complete Extraction of Copper

A hydrometallurgical process is developed to lower the costs of copper production and thereby sustain the use of copper throughout the global transition to renewable energy technologies. The unique feature of the hydrometallurgical process is the reductive treatment of chalcopyrite, which is in contrast to the oxidative treatment more commonly pursued in the literature. Chalcopyrite reduction by chromium(II) ion is described for the first time and superior kinetics are shown. At high concentrate loadings of 39, 78, and 117 gL –1 , chalcopyrite reacted completely within minutes at room temperature and pressure. The XRD, SEM-EDS, and XPS measurements indicate that chalcopyrite reacts to form copper(I) chloride (CuCl). After the reductive treatment, the mineral products are leached by iron(III) sulfate to demonstrate the complete extraction of copper. The chromium(II) ion may be regenerated by an electrolysis unit inspired by an iron chromium flow battery in a practical industrial process.

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

Global Electrification of Vehicles and Intertwined Material Supply Chains of Cobalt, Copper and Nickel

Electric vehicles (EVs) will be an important part of a low-carbon economy. Future EV adoption depends on overcoming multiple barriers, including charging infrastructure, sufficient electricity generation, and the availability of battery raw materials at acceptable costs, including cobalt, copper and nickel – which typically are co-produced. Various EV projections have been made, along with associated requirements for battery raw materials (demand). There have been separate assessments of the availability of raw materials (supply). However, integrated assessments of supply and demand and their interaction over time are lacking to support decision-making. Using a dynamic market model that reflects the co-produced nature of cobalt, copper and nickel production as well as recycling, we estimate global output of these three metals under different EV growth scenarios from 2020 to 2040. In this work, results suggest that starting in 2025, replacement demand for battery raw materials becomes important. Thus, estimates for future material demand that consider only demands from new EVs are incomplete and misleading. EV deployment and associated increased demand for raw materials will have a greater impact on prices for cobalt than nickel and, in turn, for nickel than copper. High EV deployment scenarios will be difficult to achieve without larger supplies of copper, nickel and cobalt than forthcoming under the conditions modeled here, which anticipates a six-year time lag between a demand increase and the expansion of metal-production capacity. Shortening battery lifetimes and improving collection and recycling rates increase secondary supply, but the extent to which these factors support additional EV deployment is mixed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Molecular Geometry and Electronic Structure of Copper Corroles

Copper corroles are known for their unique multiconfigurational electronic structures in the ground state, which arise from the transfer of electrons from the π orbitals of the corrole to the d-orbital of copper. While density functional theory (DFT) provides reasonably good molecular geometries, the determination of the ground spin state and the associated energetics is heavily influenced by functional choice, particularly the percentage of the Hartree–Fock exchange. Using extended multireference perturbation theory methods (XMS-CASPT2), the functional choice can be assessed. The molecular geometries and electronic structures of both the unsubstituted and the meso-triphenyl copper corroles were investigated. A minimal active space was employed for structural characterization, while larger active spaces are required to examine the electronic structure. The XMS-CASPT2 investigations conclusively identify the ground electronic state as a multiconfigurational singlet (S o ) with three dominant electronic configurations in its lowest energy and characteristic saddled structure. In contrast, the planar geometry corresponds to the triplet state (T o ), which is approximately 5 kcal/mol higher in energy compared to the S o state for both the bare and substituted copper corroles. Notably, the planarity of the T o geometry is reduced in the substituted corrole compared with that in the unsubstituted one. By analyzing the potential energy surface (PES) between the S o and T o geometries using XMS-CASPT2, the multiconfigurational electronic structure is shown to transition toward a single electron configuration as the saddling angle decreases (i.e., as one approaches the planar geometry). Despite the ability of the functionals to reproduce the minimum energy structures, only the TPSSh-D 3 PES is reasonably close to the XMS-CASPT2 surface. Significant deviations along the PES are observed with other functionals.

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

Copper Clusters Containing Hydrides in Trigonal Pyramidal Geometry

Structurally precise copper hydrides [Cu 11 H 2 {S 2 P(O i Pr) 2 } 6 (C≡CR) 3 ], R = Ph (1), C 6 H 4 F (2), and C 6 H 4 OMe (3), were first synthesized from the polyhydrido copper cluster [Cu 20 H 11 {S 2 P(O i Pr) 2 } 9 ] with nine equivalents of terminal alkynes. Later, their isolated yields were significantly improved by direct synthesis from [Cu(CH 3 CN) 4 ](PF 6 ), [NH 4 ][S 2 P(O i Pr) 2 ], NaBH 4 , and alkynes along with NEt 3 in THF. 1, 2, and 3 were fully characterized by single-crystal X-ray diffraction, ESI-MS, and multinuclear NMR spectroscopy. All three clustershave 11 copper atoms, adopting 3,3,4,4,4-pentacapped trigonal prismatic geometry, with two hydrides inside the Cu 11 cage, the position of which was ascertained by a single-crystal neutron diffraction structure of cluster 1 co-crystallized with a [Cu 7 (H){S 2 P(O i Pr) 2 } 6 ] (4) cluster. Six dithiophosphate and three alkynyl ligands stabilize the Cu 11 H 2 core in which the two hydrides adopt a trigonal pyramidal coordination mode. This coordination mode is so far unprecedented for hydride. The 1 H NMR resonance frequency of the two hydrides appears at 4.8 ppm, a value further confirmed by 2 H NMR spectroscopy for their deuteride derivatives [Cu 11 (D) 2 {S 2 P(O i Pr) 2 } 6 (C≡CR) 3 ]. A DFT investigation allows understanding the bonding within this new type of copper(I) hydrides.

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

Is solid copper oxalate a spin chain or a mixture of entangled spin pairs?

Macroscopic assemblies of interacting spins give rise to a broad spectrum of behaviors determined by the spatial arrangement of the magnetic sites and the electronic interactions between them. Compounds of copper (II), in which each copper carries spin 1/2, exhibit a vast variety of physical properties. For antiferromagnetically coupled spin sites, there are two limiting scenarios: spin chains in which the spins can exhibit a long-range order or a mixture of dimers in which the spins within each pair are entangled but do not communicate with the spins from other dimers. In principle, the two types can be distinguished on the basis of experimental observations and modeling using empirically parameterized effective Hamiltonians, but in practice, ambiguity may persist for decades, as is the case for copper oxalate. Here we use high-level ab initio calculations to establish the validity of the nearest-site Heisenberg model and to predict the interaction strength between the magnetic sites. Finally, the computed magnetic susceptibility provides an unambiguous interpretation of magnetic experiments performed throughout half a century, clearly supporting the infinite spin-chain behavior of solid copper oxalate.

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

Chromatographic and Spectroscopic Study of the Interaction between Polysulfides and Copper Sulfides

To mitigate the “polysulfide shuttle” in lithium–sulfur batteries, different hosting materials that can interact with the polysulfide species physically or chemically have been widely investigated. Copper sulfides as one type of material are believed to have strong chemical interactions with the polysulfide species to consequently influence the performances of Li–S batteries. In this work, high-performance liquid chromatography (HPLC), electrospray ionization mass spectrometry (ESI/MS), scanning electron microscopy with energy-dispersive X-ray spectrometry (SEM-EDS), and inductively coupled plasma optical emission spectroscopy (ICP-OES) were used to systematically investigate the interactions between ether-based polysulfide solutions and copper sulfides (as well as silver sulfide). Furthermore, based on chromatographic and spectroscopic results, the interactions between polysulfides and Cu 2 S can be classified into two types of reactions: one is the redox reaction with the formation of CuS, while another is the complexation reaction with the formation of soluble LiCuS n (n ≥ 4). Contrarily, Ag 2 S (and CuS) shows no interactions with polysulfides. Accordingly, the cycling behaviors of Li–S batteries with copper sulfides as hosting materials or with copper as additives were explained reasonably.

25 ENERGY STORAGE↗
DOE OSTI2023

Rapid Electron Transfer Self-Exchange in Conformationally Dynamic Copper Coordination Complexes

Here we report the electron transfer (ET) self-exchange rate constants (k 11 ) for a pair of Cu II/I complexes utilizing dpa R (dpa = dipicolylaniline, R = OMe, SMe) ligands assessed by NMR line-broadening experiments. These ligands afford copper complexes that are conformationally dynamic in one oxidation state. With R = OMe, the Cu I complex is dynamic, while with R= SMe, the Cu II complex is dynamic. Both complexes exhibit unexpectedly large k 11 of 2.48(6) x 10 5 and 2.21(9) × 10 6 M –1 s –1 for [CuCl(dpa OMe )] +/0 and [CuCl(dpa SMe )] +/0 , respectively. Among the fastest reported for molecular copper coordination complexes to date, that of [CuCl(dpa SMe )] +/0 exceeds all others by an order of magnitude and compares only to those observed in type 1 blue copper proteins. The dynamicity of these complexes establish pre-steady-state con-formational equilibria that minimize the inner sphere reorganization energies to 0.71 and 0.62 eV for R = OMe and SMe, respectively. In contrast to the emphasis on rigidity in the formulation of entatic states applied to blue copper proteins, the success of these two systems highlight the relevance of conformational dynamicity in mediating rapid ET.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Bioremediation of copper in sediments from a constructed wetland ex situ with the novel bacterium Cupriavidus basilensis SRS

The H-02 constructed wetland was designed to remove metals (primarily copper and zinc) to treat building process water and storm water runoff from multiple sources associated with the Tritium Facility at the DOE-Savannah River Site, Aiken, SC. The concentration of Cu and Zn in the sediments has increased over the lifetime of the wetland and is a concern. A bioremediation option was investigated at the laboratory scale utilizing a newly isolated bacterium of the copper metabolizing genus Cupriavidus isolated from Tim’s Branch Creek, a second-order stream that eventually serves as a tributary to the Savannah River, contaminated with uranium and other metals including copper, nickel, and mercury. Cupriavidus basilensis SRS is a rod-shaped, gram-negative bacterium which has been shown to have predatory tendencies. The isolate displayed resistance to the antibiotics ofloxacin, tetracycline, ciprofloxacin, select fungi, as well as Cu 2+ and Zn 2+ . Subsequent ribosomal sequencing demonstrated a 100% confidence for placement in the genus Cupriavidus and a 99.014% match to the C. basilensis type strain. When H-02 wetland samples were inoculated with Cupriavidus basilensis SRS samples showed significant (p < 0.05) decrease in Cu 2+ concentrations and variability in Zn 2+ concentrations. Over the 72-h incubation there were no significant changes in the inoculate densities (10 6 –10 8 cells/ML) indicating Cupriavidus basilensis SRS resiliency in this environment. This research expands our understanding of the Cupriavidus genus and demonstrates the potential for Cupriavidus basilensis SRS to bioremediate sites impacted with heavy metals, most notably copper.

54 ENVIRONMENTAL SCIENCES↗