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At least 703 records · Page 39

All sources NASA NTRS DOE OSTI

DOE OSTI2015

Single-site trinuclear copper oxygen clusters in mordenite for selective conversion of methane to methanol

Copper-exchanged zeolites with mordenite structure mimic the nuclearity and reactivity of active sites in particulate methane monooxygenase, which are enzymes able to selectively oxidize methane to methanol. Here we show that the mordenite micropores provide a perfect confined environment for the highly selective stabilization of trinuclear copper-oxo clusters that exhibit a high reactivity towards activation of carbon–hydrogen bonds in methane and its subsequent transformation to methanol. In conclusion, the similarity with the enzymatic systems is also implied from the similarity of the reversible rearrangements of the trinuclear clusters occurring during the selective transformations of methane along the reaction path towards methanol, in both the enzyme system and copper-exchanged mordenite.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Copper adparticle enabled selective electrosynthesis of n-propanol

Here, the electrochemical reduction of carbon monoxide is a promising approach for the renewable production of carbon-based fuels and chemicals. Copper shows activity toward multi-carbon products from CO reduction, with reaction selectivity favoring two-carbon products; however, efficient conversion of CO to higher carbon products such as n-propanol, a liquid fuel, has yet to be achieved. We hypothesize that copper adparticles, possessing a high density of under-coordinated atoms, could serve as preferential sites for n-propanol formation. Density functional theory calculations suggest that copper adparticles increase CO binding energy and stabilize two-carbon intermediates, facilitating coupling between adsorbed *CO and two-carbon intermediates to form three-carbon products. We form adparticle-covered catalysts in-situ by mediating catalyst growth with strong CO chemisorption. The new catalysts exhibit an n-propanol Faradaic efficiency of 23% from CO reduction at an n-propanol partial current density of 11 mA cm –2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Isolated copper single sites for high-performance electroreduction of carbon monoxide to multicarbon products

Electrochemical carbon monoxide reduction is a promising strategy for the production of value-added multicarbon compounds, albeit yielding diverse products with low selectivities and Faradaic efficiencies. Here, copper single atoms anchored to Ti 3 C 2 T x MXene nanosheets are firstly demonstrated as effective and robust catalysts for electrochemical carbon monoxide reduction, achieving an ultrahigh selectivity of 98% for the formation of multicarbon products. Particularly, it exhibits a high Faradaic efficiency of 71% towards ethylene at -0.7 V versus the reversible hydrogen electrode, superior to the previously reported copper-based catalysts. Besides, it shows a stable activity during the 68-h electrolysis. Theoretical simulations reveal that atomically dispersed Cu–O 3 sites favor the C–C coupling of carbon monoxide molecules to generate the key *CO-CHO species, and then induce the decreased free energy barrier of the potential-determining step, thus accounting for the high activity and selectivity of copper single atoms for carbon monoxide reduction.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Improved CO 2 reduction activity towards C 2+ alcohols on a tandem gold on copper electrocatalyst

Here, the discovery of materials for the electrochemical transformation of carbon dioxide into liquid fuels has the potential to impact large-scale storage of renewable energies and reduce carbon emissions. Here, we report the discovery of an electrocatalyst composed of gold nanoparticles on a polycrystalline copper foil (Au/Cu) that is highly active for CO 2 reduction to alcohols. At low overpotentials, the Au/Cu electrocatalyst is over 100 times more selective for the formation of products containing C–C bonds versus methane or methanol, largely favouring the generation of alcohols over hydrocarbons. A combination of electrochemical testing and transport modelling supports the hypothesis that CO 2 reduction on gold generates a high CO concentration on nearby copper, where CO is further reduced to alcohols such as ethanol and n-propanol under locally alkaline conditions. The bimetallic Au/Cu electrocatalyst exhibits synergistic activity and selectivity superior to gold, copper or AuCu alloys, and opens new possibilities for the development of CO 2 reduction electrodes exploiting tandem catalysis mechanisms.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Copper doped TiO2 nanoparticles characterized by X-ray absorption spectroscopy, total scattering, and powder diffraction – a benchmark structure–property study

Metal functionalized nanoparticles potentially have improved properties e.g. in catalytic applications, but their precise structures are often very challenging to determine. Here we report a structural benchmark study based on tetragonal anatase TiO 2 nanoparticles containing 0–2 wt% copper. The particles were synthesized by continuous flow synthesis under supercritical water–isopropanol conditions. Size determination using synchrotron PXRD, TEM, and X-ray total scattering reveals 5–7 nm monodisperse particles. The precise dopant structure and thermal stability of the highly crystalline powders were characterized by X-ray absorption spectroscopy and multi-temperature synchrotron PXRD (300–1000 K). The combined evidence reveals that copper is present as a dopant on the particle surfaces, most likely in an amorphous oxide or hydroxide shell. UV-VIS spectroscopy shows that copper presence at concentrations higher than 0.3 wt% lowers the band gap energy. The particles are unaffected by heating to 600 K, while growth and partial transformation to rutile TiO 2 occur at higher temperatures. Anisotropic unit cell behavior of anatase is observed as a consequence of the particle growth (a decreases and c increases).

Lock, Nina↗

DOE OSTI2017

CuAAC-based assembly and characterization of a ruthenium–copper dyad containing a diimine–dioxime ligand framework

The design of molecular dyads combining a light-harvesting unit with an electroactive centre is highly demanded in the field of artificial photosynthesis. The versatile Copper-catalyzed Azide–Alkyne Cycloaddition (CuAAC) procedure was employed to assemble a ruthenium tris-diimine unit to an unprecedented azide-substituted copper diimine–dioxime moiety. The resulting Ru II Cu II dyad 4 was characterized by electrochemistry, 1 H NMR, EPR, UV-visible absorption, steady-state fluorescence and transient absorption spectroscopies. Photoinduced electron transfer from the ruthenium to the copper centre upon light-activation in the presence of a sacrificial electron donor was established thanks to EPR-monitored photolysis experiments, opening interesting perspectives for photocatalytic applications.

bio-inspired↗

DOE OSTI2020

Reduction of carbon dioxide at a plasmonically active copper–silver cathode

Electrochemically deposited copper nanostructures were coated with silver to create a plasmonically active cathode for carbon dioxide (CO 2 ) reduction. Illumination with 365 nm light, close to the peak plasmon resonance of silver, selectively enhanced 5 of the 14 typically observed copper CO 2 reduction products while simultaneously suppressing hydrogen evolution. At low overpotentials, carbon monoxide was promoted in the light and at high overpotentials ethylene, methane, formate, and allyl alcohol were enhanced upon illumination; generally C 1 products and C 2 /C 3 products containing a double carbon bond were selectively promoted under illumination. Temperature-dependent product analysis in the dark showed that local heating is not the cause of these selectivity changes. Finally, while the exact plasmonic mechanism is still unknown, these results demonstrate the potential for enhancing CO 2 reduction selectivity at copper electrodes using plasmonics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Nanobodies against the metal binding domains of ATP7B as tools to study copper transport in the cell

Abstract Nanobodies are genetically engineered single domain antibodies derived from the unusual heavy-chain only antibodies found in llamas and camels. The small size of the nanobodies and flexible selection schemes make them uniquely versatile tools for protein biochemistry and cell biology. We have developed a panel of nanobodies against the metal binding domains of the human copper transporter ATP7B, a multidomain membrane protein with a complex regulation of enzymatic activity and intracellular localization. To enable the use of the nanobodies as tools to investigate copper transport in the cell, we characterized their binding sites and affinity by isothermal titration calorimetry and NMR. We have identified nanobodies against each of the first four metal binding domains of ATP7B, with a wide affinity range, as evidenced by dissociation constants from below 10−9 to 10−6 M. We found both the inhibitory and activating nanobodies among those tested. The diverse properties of the nanobodies make the panel useful for the structural studies of ATP7B, immunoaffinity purification of the protein, modulation of its activity in the cell, protein dynamics studies, and as mimics of copper chaperone ATOX1, the natural interaction partner of ATP7B.

Uhlemann, Eva-Maria E.↗

DOE OSTI2025

Trinuclear gold chains and octanuclear copper gyrobifastigia stabilized using a fluorinated pyridyl ligand

The fluorinated pyridyl ligand [6-(CF 3 )-2-Py] − with gold( I ) affords trinuclear Au 3 assemblies that further organize into a supramolecular helical column through aurophilic interactions. Its chemistry with copper( I ) is even more remarkable, leading to an unprecedented octanuclear copper–pyridyl cluster complex featuring a central Cu 8 core with an approximate gyrobifastigium geometry. Solid powders of compounds {(6-(CF 3 )-2-Py)Au} 3 and {(6-(CF 3 )-2-Py)Cu} 8 exhibit intense photoluminescence at room temperature, displaying green and yellow colors to the naked eye, respectively. Here, the octanuclear copper complex is also an effective catalyst for azide–alkyne cycloaddition, producing triazoles. Detailed computational analyses confirm the preference for experimental geometries and provide insights into the observed luminescence.

Phan, Vo Quang Huy [University of Texas at Arlingt↗

DOE OSTI2025

Investigating the mechanism of copper–carbon interactions in ultraconductor materials via in situ thermal X-ray and Raman spectroscopy

Improving energy transfer efficiency is critical to advancing technologies for a more sustainable future. Nanoscale materials, specifically metal–carbon composites such as ultraconductors, have shown promise in this field due to their enhanced electrical and thermal conductivities. However, the origin of the enhancement has yet to be determined. Prior research has primarily explored these materials at room temperature in an attempt to explain this phenomenon, but these materials have not yet been examined under enhanced thermal conditions. This study probes ultraconductor materials during the heating process to uncover the origins of their enhanced thermal conductivity. Understanding the mechanism underpinning the enhanced properties of the material could lead to increased property enhancement and therefore improved performance in energy transfer technologies. In this work we employ in situ thermal X-ray absorption near edge spectroscopy (XANES) and Raman spectroscopy to characterize copper-based covetic materials, revealing how thermal conditions influence the bonding environment and interaction between the copper and infused carbon. Our findings suggest that heating the materials does not result in the formation of chemical bonds between the carbon and copper framework of the material but rather points to a primarily physical interaction within the sample. Furthermore, we hypothesize possible mechanisms underlying the nature of the physical interaction leading to enhanced properties. These insights contribute to a deeper understanding of the material's behavior under relevant thermal conditions and highlight its potential for integration into next-generation energy systems.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Thermal Conductivity of Graphene Coated Copper Under Uniaxial Tensile Mechanical Strain

Graphene continues to demonstrate promise as a highly effective barrier coating, even at only one atom thick. The thermal properties of this coating are also promising to allow diffusion of heat across the surface, as the isolated graphene is an intrinsically good thermal conductor, yet this and its behavior under mechanical deformation has been less extensively studied. This report demonstrates that the in-plane thermal conductivity and interfacial thermal conductance of graphene coatings on copper are affected by mechanical strain. By inducing a strain in the copper substrate, the Raman-active 2D peak exhibits a change in position as well as a change in laser power dependence as the copper substrate is uniaxially elongated to a maximum of 0.5%. Non-linear trends in thermal conductivity are observed with tensile strain in samples with differing strain transfer rates from the substrate, indicating the close correlation between intrinsic thermal conduction and interfacial properties in atomically thin coatings transferred onto metals.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Single layer graphene protective gas barrier for copper photocathodes

Photocathodes can benefit from a thin protection layer and attain long-term stability. Graphene is potentially a good candidate for such application. In this paper, we report direct growth of single-layer graphene on single crystal Cu(110) photocathodes using chemical vapor deposition and the effective protection of copper photocathodes with graphene against degradation under atmospheric conditions. Due to the interaction and charge transfer between graphene and copper, the graphene-protected cathodes have 0.25 eV lower work function and 17% higher quantum efficiency at 250 nm compared with bare Cu cathodes. The graphene coating can protect copper photocathodes from degradation for more than 20 min in an exposure to 200 Torr of air. Finally, the validation of graphene-photocathode compatibility opens a new route to the lifetime-extension for photocathodes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Transport and spatial energy deposition of relativistic electrons in copper-doped fast ignition plasmas

Fast electron transport and spatial energy deposition are investigated in integrated cone-guided Fast Ignition experiments by measuring fast electron induced copper K-shell emission using a copper tracer added to deuterated plastic shells with a geometrically reentrant gold cone. Experiments were carried out at the Laboratory for Laser Energetics on the OMEGA/OMEGA-EP Laser where the plastic shells were imploded using 54 of the 60 OMEGA60 beams (3ω, 20 kJ), while the high intensity OMEGA-EP (BL2) beam (1 ω, 10 ps, 500 J, I peak > 10 19 W/cm 2 ) was focused onto the inner cone tip. Here, a retrograde analysis using the hybrid-PIC electron transport code, ZUMA, is performed to examine the sensitivity of the copper Kα spatial profile on the laser-produced fast electrons, facilitating the optimization of new target point designs and laser configurations to improve the compressed core areal density by a factor of 4 and the fast electron energy coupling by a factor of 3.5.

42 ENGINEERING↗

DOE OSTI2025

Bridging material models across scales: An integrated approach to equation of state and molecular dynamics modeling of copper

New uncertainty-aware equation of state (EOS) and electrical conductivity (EC) models for copper have been developed. The multiphase EOS/EC models are fit to experimental solid/liquid EC isobar measurements as well as density-functional theory molecular dynamics (DFT-MD) EC calculations in both expanded and compressed regimes (0.1–16 g/ cm 3 ⁠). The liquid and solid EOS phases were fit to available experimental data along with additional DFT-MD data over the same range as the EC. Leveraging the DFT-MD data, a corresponding machine-learned interatomic potential (MLIAP) for copper was trained using genetic-algorithm optimization. The copper MLIAP was constrained by EOS shock points at high compressions. The final EOS bounded MLIAP proves to be stable over a large density range (approximately 0.1–20 g/ cm 3 ) with good agreement to an isothermal compression curve, shock Hugoniot, and liquid speed of sound measurements at high pressures (100s of GPa).

Acoustic measurements and instrumentation↗

DOE OSTI2024

Printed graphene and its composite with copper for electromagnetic interference shielding applications

Abstract Advances in mobile electronics and telecommunication systems along with 5G technologies have been escalating the electromagnetic interference (EMI) problem in recent years. Graphene-based material systems such as pristine graphene, graphene-polymer composites and other graphene-containing candidates have been shown to provide adequate EMI shielding performance. Besides achieving the needed shielding effectiveness (SE), the method of applying the candidate shielding material onto the object in need of protection is of enormous importance due to considerations of ease of application, reduced logistics and infrastructure, rapid prototyping and throughput, versatility to handle both rigid and flexible substrates and cost. Printing readily meets all these criteria and here we demonstrate plasma jet printing of thin films of graphene and its composite with copper to meet the EMI shielding needs. SE over 30 dB is achieved, which represents blocking over 99.9% of the incoming radiation. Graphene and its composite with copper yield higher green index compared to pure copper shields, implying reduced reflection of incoming electromagnetic waves to help reduce secondary pollution.

Materials Science↗

DOE OSTI2024

Superconductor to exciton condensate transition in a model copper-oxide material

Abstract Superconductivity and exciton condensation are fundamental phenomena in condensed matter physics, associated with the condensation of electron–electron and electron–hole pairs, respectively, into coherent quantum states. In this study, we present evidence of a superconductor to exciton condensate transition within the context of the three-band Hubbard model of copper-oxide-like materials. As the electron–electron repulsion increases, the superconducting phase is superseded by exciton condensation. In support of theoretical predictions—not yet realized experimentally—we observe the coexistence of the two condensates in the vicinity of the transition where the quantum states become a superposition of electron–electron and electron–hole condensates. Coexistence is rigorously computed from large eigenvalues and their eigenvectors in both the two-electron reduced density matrix (2-RDM) and the particle-hole RDM, which we obtain from a direct variational ground-state energy minimization with respect to the 2-RDM by semidefinite programming. We further discern that adjacent d orbitals and intervening p orbitals facilitate electron–electron pairing between copper orbitals, thereby supporting the superexchange mechanism for superconductivity. These observations suggest the feasibility of witnessing a superconductor to exciton condensate transition in copper-oxide analogs, bearing significant implications for identifying materials conducive to efficient transport processes.

Schouten, Anna O. (ORCID:0000000264255219)↗

DOE OSTI2018

Spin triplet ground-state in the copper hexamer compounds A 2 C u 3 O ( S O 4 ) 3 ( A = Na , K )

The compounds ${A}_{2}\mathrm{C}{\mathrm{u}}_{3}\mathrm{O}{(\mathrm{S}{\mathrm{O}}_{4})}_{3}(A=\mathrm{Na},\mathrm{K})$ are characterized by copper hexamers which are weakly coupled along the $b$ axis to realize one-dimensional antiferromagnetic chains below ${T}_{\mathrm{N}}{\approx}3\mathrm{K}$, whereas the interchain interactions along the $a$ and $c$ axes are negligible. Here we investigated the energy-level splittings of the copper hexamers by inelastic neutron scattering below and above ${T}_{\mathrm{N}}$. The eight lowest-lying hexamer states could be unambiguously assigned and parametrized in terms of a Heisenberg exchange Hamiltonian, providing direct experimental evidence for an $S=1$ triplet ground-state associated with the copper hexamers. Therefore, the compounds ${A}_{2}\mathrm{C}{\mathrm{u}}_{3}\mathrm{O}{(\mathrm{S}{\mathrm{O}}_{4})}_{3}$ serve as cluster-based spin-1 antiferromagnets to support Haldane's conjecture that a gap appears in the excitation spectrum below ${T}_{\mathrm{N}}$, which was verified by inelastic neutron scattering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

X-ray free electron laser studies of electron and phonon dynamics of graphene adsorbed on copper

Here, we report optical pumping and x-ray absorption spectroscopy experiments at the Pohang Accelerator Laboratory free electron laser that probes the electron dynamics of a graphene monolayer adsorbed on copper in the femtosecond regime. By analyzing the results with ab initio theory we infer that the excitation of graphene is dominated by indirect excitation from hot electron-hole pairs created in the copper by the optical laser pulse. However, once the excitation is created in graphene, its decay follows a similar path as in many previous studies of graphene adsorbed on semiconductors, i.e., rapid excitation of strongly coupled optical phonons and eventual thermalization. It is likely that the lifetime of the hot electron-hole pairs in copper governs the lifetime of the electronic excitation of the graphene.

36 MATERIALS SCIENCE↗