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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Magnetization Process of Atacamite: A Case of Weakly Coupled S = 1/2 Sawtooth Chains

We present a combined experimental and theoretical study of the mineral atacamite Cu 2 Cl(OH) 3 . Density-functional theory yields a Hamiltonian describing anisotropic sawtooth chains with weak 3D connections. Experimentally, we fully characterize the antiferromagnetically ordered state. Here, magnetic order shows a complex evolution with the magnetic field, while, starting at 31.5 T, we observe a plateaulike magnetization at about M sat /2. Based on complementary theoretical approaches, we show that the latter is unrelated to the known magnetization plateau of a sawtooth chain. Instead, we provide evidence that the magnetization process in atacamite is a field-driven canting of a 3D network of weakly coupled sawtooth chains that form giant moments.

1-dimensional spin chains↗
DOE OSTI2021

Post-growth annealing effects on charge and spin excitations in ND 2-x Ce x CuO 4

We report a Cu K- and L 3 -edge resonant inelastic x-ray scattering study of charge and spin excitations of bulk Nd 2-x Ce x CuO 4 , with focus on post-growth annealing effects. For the parent compound Nd 2 CuO 4 (x = 0), a clear charge-transfer gap is observed in the as-grown state, whereas the charge excitation spectra indicate that electrons are doped in the annealed state. This is consistent with the observation that annealed thin-film and polycrystalline samples of RE 2 CuO 4 (RE = rare earth) can become metallic and superconducting at sufficiently high electron concentrations without Ce doping. For x = 0.16, a Ce concentration for which it is known that oxygen reduction destroys long-range antiferromagnetic order and induces superconductivity, we find that the high-energy spin excitations of non-superconducting as-grown and superconducting annealed crystals are nearly identical. This finding is in stark contrast to the significant changes in the low-energy spin excitations previously observed via neutron scattering

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCu3O4 by Materials Project

Cu3TiO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.28 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.82 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) Cu–O bond length. In the third Cu+1.33+ site, Cu+1.33+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Cu+1.33+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Cu+1.33+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and three Cu+1.33+ atoms to form distorted corner-sharing OTiCu3 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Cu+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu18S11 by Materials Project

Cu18S11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Cu+1.22+ sites. In the first Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.24–2.70 Å. In the second Cu+1.22+ site, Cu+1.22+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–2.64 Å. In the third Cu+1.22+ site, Cu+1.22+ is bonded in a 2-coordinate geometry to two equivalent S2- atoms. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. In the fourth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form distorted corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.57 Å. In the fifth Cu+1.22+ site, Cu+1.22+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–2.92 Å. In the sixth Cu+1.22+ site, Cu+1.22+ is bonded in a 1-coordinate geometry to three equivalent S2- atoms. There are a spread of Cu–S bond distances ranging from 2.32–2.66 Å. In the seventh Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form distorted corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.48 Å. In the eighth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. In the ninth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.45 Å. In the tenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.38 Å. In the eleventh Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.44 Å. In the twelfth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.44 Å. In the thirteenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.39 Å. In the fourteenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.41–2.54 Å. In the fifteenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.40 Å. In the sixteenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.55 Å. In the seventeenth Cu+1.22+ site, Cu+1.22+ is bonded in a 12-coordinate geometry to three equivalent S2- atoms. There are a spread of Cu–S bond distances ranging from 2.57–2.62 Å. In the eighteenth Cu+1.22+ site, Cu+1.22+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are two shorter (2.23 Å) and one longer (2.24 Å) Cu–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu+1.22+ atoms. In the second S2- site, S2- is bonded to four Cu+1.22+ atoms to form corner-sharing SCu4 trigonal pyramids. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.22+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.22+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Cu+1.22+ atoms. In the sixth S2- site, S2- is bonded to four Cu+1.22+ atoms to form distorted corner-sharing SCu4 tetrahedra. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.22+ atoms. In the eighth S2- site, S2- is bonded to four Cu+1.22+ atoms to form corner-sharing SCu4 tetrahedra. In the ninth S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.22+ atoms. In the tenth S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.22+ atoms. In the eleventh S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.22+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu9S5 by Materials Project

Cu9S5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.77 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.38–2.91 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Cu–S bond lengths. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Cu–S bond distances ranging from 2.46–3.14 Å. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.85 Å. In the sixth Cu+1.11+ site, Cu+1.11+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.38–3.15 Å. In the seventh Cu+1.11+ site, Cu+1.11+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.75 Å. In the eighth Cu+1.11+ site, Cu+1.11+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Cu–S bond distances ranging from 2.41–3.10 Å. In the ninth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.34 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to six Cu+1.11+ atoms. In the second S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.11+ atoms. In the third S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.11+ atoms. In the fourth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.11+ atoms. In the fifth S2- site, S2- is bonded in a distorted hexagonal bipyramidal geometry to eight Cu+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4As3PbO12 by Materials Project

Cu4PbAs3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.50 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. In the third Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.00 Å) Cu–O bond length. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.21 Å. In the fifth Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.15 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.97 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.72–1.79 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu+1.75+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+1.75+, one Pb2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+1.75+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+1.75+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+1.75+, one Pb2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Cu+1.75+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+1.75+, one Pb2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.75+, one Pb2+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+1.75+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+1.75+, one Pb2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+1.75+, one Pb2+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Fabrication of metal-organic framework thin films for luminescent sensing applications

Metal−organic frameworks (MOFs) have emerged as an exciting material class due to their nearly infinite design space: an inexhaustible combination of metal centers, organic linkers, and reaction conditions may be leveraged to obtained desired optical, physical, and chemical properties. This rich synthetic diversity enables properties such as pore dimensions and functionality to be rationally tailored for highly selective and sensitive detection of target analytes. Luminescent MOF-based sensors in particular offer advantages including low cost, portability, and ease-of-use. Often, performance is maximized by utilizing the luminescent MOF in thin film form, for example by integrating the film onto an optical fiber, yet the synthesis of high-quality MOF thin films often requires tedious, expensive, and/or slow approaches. Here, we demonstrate a rapid, simple strategy for growing copper MOFs using metal oxide templates; the concept is first demonstrated with a well-studied system, copper-1,3,5-benznetricarboxylate (Cu-BTC). Variables such as the choice of solvent, pH, and the choice of the copper salt anion all govern thin film quality. We then extend this method to synthesize a solvent and metal-responsive copper MOF that is particularly effective at detecting aluminum, an economically critical metal, at trace concentrations using a fully portable luminescence spectrometer. Taken together, this work demonstrates a convenient, versatile, and sustainable method for developing high quality MOF thin film-based optical sensors.

Crawford, Scott↗
NASA NTRS1980

Geophysical parameters of the earth-moon system

Doppler tracking data from Lunar Orbiter 4 have been combined with laser ranging data from lunar retroreflectors to yield a number of geophysical and geodetic parameters for the earth and moon. This joint solution gives values of (1) the lunar principal polar moment C/M R squared = 0.3905 plus or minus 0.0023, (2) GM(E) = 398600.461 plus or minus 0.026 cu km/sq s, and (3) an earth/moon mass ratio at 81.300587 plus or minus 0.000049. Also determined are the harmonics of a complete lunar gravity field through degree and order 5, the obliquity of the lunar pole, selenocentric coordinates of the lunar retroreflectors, geocentric coordinates of the McDonald Observatory, and the lunar secular acceleration. The lunar potential Love number is weakly determined at 0.022 plus or minus 0.013, and a suprisingly large dissipation of rotational energy is inferred, though either solid body tidal dissipation or liquid core mantle interactions could be causes.

Ferrari, A. J.↗
NASA NTRS1986

Effects of the low Earth orbital environment on spacecraft materials

It is evident from space flights during the last three years that the low Earth orbital (LEO) environment interacts with spacecraft surfaces in significant ways. One manifestation of these interactions is recession of, in particular, organic-polymer-based surfaces presumably due to oxidation by atomic oxygen, the major component of the LEO environment. Three experiments have been conducted on Space Shuttle flights 5, 8 and 41-G to measure reaction rates and the effects of various parameters on reaction rates. Surface recession on these flights indicates reaction efficiencies approximately 3 x 10(-24) cu cm/atoms for unfilled organic polymers. Of the metals, silver and osmium are very reactive. Effects on spacecraft or experiment surfaces can be evaluated using the derived reaction efficiencies and a definition of the total exposure to atomic oxygen. This exposure is obtained using an ambient density model, solar activity data and spacecraft parameters of altitude, attitude and operational date. Oxygen flux on a given surface is obtained from the ambient density and spacecraft velocity and can then be integrated to provide the total exposure or fluence. Such information can be generated using simple computational programs and can be converted to various formats. Overall, the extent of damage is strongly dependent on the type of surface and total exposure time.

Leger, L. J.↗
NASA NTRS2002

Characteristics of Pool Boiling on Graphite-Copper Composite Surfaces

Nucleate pool boiling performance of different liquids on graphite-copper composite (Gr-Cu) surfaces has been experimentally studied and modeled. Both highly wetting fluids, such as freon-113 and pentane, and a moderately wetting fluid (water) were tested on the Gr-Cu surfaces with different graphite-fiber volume fractions to reveal the enhancement effects of the composite surfaces on the nucleate pool boiling. Results of the experiments show that the graphite-fiber volume fraction has an optimum value. The Gr-Cu composite surface with 25 percent graphite-fiber volume (f=0.25) has a maximum enhancement effect on the nucleate boiling heat transfer comparing to the pure copper surface. For the highly wetting fluid, the nucleate boiling heat transfer is generally enhanced on the Gr- Cu composite surfaces by 3 to 6 times shown. In the low heat flux region, the enhancement is over 6 times, but in the high heat flux region, the enhancement is reduced to about 40%. For the moderately wetting fluid (water), stronger enhancement of nucleate boiling heat transfer is achieved on the composite surface. It shown the experimental results in which one observes the nucleate boiling heat transfer enhancement of 5 to 10 times in the low heat flux region and an enhancement of 3 to 5 times in the high heat flux region. Photographs of bubble departure during the initial stage of nucleate boiling indicate that the bubbles detached from the composite surface are much smaller in diameter than those detached from the pure copper surface. Typical photographs are presented.It shows that the bubbles departed from the composite surface have diameters of only O(0.1) mm, while those departed from the pure copper surface have diameters of O(1) mm. It is also found that the bubbles depart from the composite surface at a much higher frequency, thus forming vapor columns. These two phenomena combined with high thermal conductivity of the graphite fiber are considered the mechanisms for such a significant augmentation in nucleate boiling heat transfer on the composite surfaces. A physical model is developed to describe the phenomenon of bubble departure from the composite surface: The preferred site of bubble nucleation is the fiber tip because of higher tip temperature than the surrounding copper base and poor wettability of the graphite tip compared with that of the base material (copper). The high evaporation rate near the contact line produces the vapor cutback due to the vapor recoil pushing the three-phase line outwards from the fiber tip, and so a neck of the bubble is formed near the bubble bottom. Evaporation and surface tension accelerate the necking process and finally result in the bubble departure while a new small bubble is formed at the tip when the surface tension pushes the three-phase line back to the tip. The process is schematically shown. The proposed model is based on and confirmed by experimental results.

Zhang, Nengli↗
NASA NTRS2005

Synthesis, Characterization and Decomposition Studies of Tris(N,N-dibenzyldithiocarbamato) Indium(III): Chemical Spray Deposition of Polycrystalline CuInS2 on Copper Films

Tris(bis(phenylmethyl)carbamodithioato-S,S ), commonly referred to as tris(N,Ndibenzyldithiocarbamato) indium(III), In(S2CNBz2)3, was synthesized and characterized by single crystal X-ray crystallography. The compound crystallizes in the triclinic space group P1 bar with two molecules per unit cell. The material was further characterized using a novel analytical system employing the combined powers of thermogravimetric analysis, gas chromatography/mass spectrometry and Fourier-Transform infrared spectroscopy to investigate its potential use as a precursor for the chemical vapor deposition (CVD) of thin film materials for photovoltaic applications. Upon heating, the material thermally decomposes to release CS2 and benzyl moieties in to the gas phase, resulting in bulk In2S3. Preliminary spray CVD experiments indicate that In(S2CNBz2)3 decomposed on a Cu substrate reacts to produce stoichiometric CuInS2 films.

Hehemann, David G.↗
DOE OSTI2024

Recovery of valuable metals from electronic waste using a novel ammonia-based hydrometallurgical process

The growing quantity of waste electrical and electronic equipment (WEEE), also known as electronic waste (E-waste), has been an area of growing public concern. The abundance of valuable metals contained in waste printed circuit boards (WPCBs) has made it a promising secondary resource, especially for Cu and Au. Although the recovery of metals from WPCBs via hydrometallurgical routes has been studied extensively over the past 20 years, most of the research has been limited in the laboratory. In current hydrometallurgical processes, strong acids and expensive oxidizers are often used to ensure a high recovery of metals without considering the sustainability aspects of the environment and economics. To improve upon current hydrometallurgical offerings, the current study seeks to develop an energy-saving, environmentally friendly, economic and sustainable process to efficiently recover the valuable metals from real-world end-of-life WPCBs. The new contributions presented in this study are 1) design and evaluation of a comprehensive hydrometallurgical flowsheet; 2) employment of real end-of-life PCBs as feed materials in an investigation on Cu-NH3 leaching kinetics; 3) further application of kinetic model on a counter flow process simulation; and 4) evaluation of the influences by co-existing metals in Au-S2O3 leaching and recommendation for favorable leaching conditions.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Fabrication and Radio Frequency Properties of 3-GHz SRF Cavities Coated with MgB 2

Magnesium diboride (MgB 2 ) is considered a potential material for superconducting radio frequency cavities. MgB 2 coated Cu cavity will allow for a higher operational temperature than a bulk Nb cavity because of the higher transition temperature of MgB 2 and the high thermal conductivity of Cu. Using the hybrid physical chemical vapor deposition technique, MgB 2 coatings were successfully achieved on the inner wall of 3-GHz Cu cavities. The surface and superconducting properties of the coatings were characterized using small samples on Cu plugs mounted at different locations of mock cavities. RF measurement of a MgB 2 coated single-cell 3-GHz test cavity was carried out and it showed superconducting transition at 36 K. Here, the quality factor of this test cavity was lower than expected due to poor connectivity and inclusion of Mg-Cu alloy in the MgB 2 coating.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Reconstruction and Dissolution of Copper Catalysts during Electrocatalytic Nitrate Reduction

Copper-based electrocatalysts are widely explored for electrochemical nitrate remediation, yet their stability under operating conditions remains poorly understood. While nanoscale and subnanoscale Cu motifs are known to restructure during the nitrate reduction reaction (NO 3 RR), how these transformations translate into irreversible material loss remains unclear. Here, we quantify Cu dissolution during NO 3 RR as a function of catalyst architecture and electrolyte chemistry using two model systems: single-atom Cu (Cu 1 ) and Cu nanoparticles (Cu NP ). Time-resolved leaching measurements, integrated with in situ X-ray absorption spectroscopy (XAS), reveal measurable Cu loss for both catalysts during NO 3 RR. Dissolution is concentrated at the initiation of electrolysis, coinciding with rapid restructuring, and depends strongly on morphology, with Cu NP consistently exhibiting greater Cu loss than Cu 1 . In situ XAS reveals that Cu 1 forms transient metallic clusters under reduction that largely redisperse upon returning to open-circuit voltage, whereas Cu NP undergoes reduction of an oxidized surface layer accompanied by sustained Cu loss during electrolysis. Notably, the presence of nitrate significantly intensifies restructuring and Cu loss, highlighting the critical role of electrolyte composition. Furthermore, these findings establish a direct link between electrochemical restructuring and Cu dissolution, unveiling electrolyte-dependent interactions as key determinants of catalyst durability in electrochemical nitrate conversion.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg13Cu5 by Materials Project

Y5Cu5Mg13 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Y5Cu5Mg13 sheets oriented in the (0, 1, 0) direction. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.84 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. In the fourth Mg site, Mg is bonded to four Cu atoms to form a mixture of distorted corner and edge-sharing MgCu4 tetrahedra. There are a spread of Mg–Cu bond distances ranging from 2.75–2.83 Å. In the fifth Mg site, Mg is bonded in a single-bond geometry to one Cu atom. The Mg–Cu bond length is 2.76 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to one Cu atom. The Mg–Cu bond length is 2.80 Å. In the seventh Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. In the eighth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.80 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three Cu atoms. There are two shorter (2.97 Å) and one longer (3.06 Å) Y–Cu bond lengths. In the second Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are one shorter (2.97 Å) and four longer (2.99 Å) Y–Cu bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to four Cu atoms. There are two shorter (3.02 Å) and two longer (3.04 Å) Y–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Mg and three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg16Cu5 by Materials Project

Y5Cu5Mg16 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.81 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Cu atom. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Cu bond length is 2.81 Å. In the third Mg site, Mg is bonded in a water-like geometry to one Mg and two equivalent Cu atoms. The Mg–Mg bond length is 3.22 Å. Both Mg–Cu bond lengths are 2.71 Å. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg and one Cu atom. There are two shorter (3.19 Å) and one longer (3.28 Å) Mg–Mg bond lengths. The Mg–Cu bond length is 2.80 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.75–2.85 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Y atom to form distorted face-sharing MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.38 Å. The Mg–Y bond length is 3.78 Å. In the eighth Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg and one Cu atom. The Mg–Cu bond length is 2.78 Å. In the ninth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three Cu atoms. There are two shorter (2.99 Å) and one longer (3.06 Å) Y–Cu bond lengths. In the second Y site, Y is bonded in a 4-coordinate geometry to one Mg and four Cu atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) Y–Cu bond lengths. In the third Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are one shorter (2.98 Å) and four longer (3.01 Å) Y–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Mg and three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Sr2CoCu7O20 by Materials Project

Ba6Sr2CoCu7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.95 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.13 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.12 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.08 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.24 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.10 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.36 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.02 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.06 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.99 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.22 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.03 Å. In the seventeenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.12 Å. In the eighteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.30 Å. In the nineteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.04 Å. In the twentieth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.06 Å. In the twenty-first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.10 Å. In the twenty-second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.08 Å. In the twenty-third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.97 Å. In the twenty-fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.36 Å. There are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.18 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.25 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.94 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.04 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.12 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.22 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.60 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one CoO5 square pyramid, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Co–O bond distances ranging from 1.84–2.41 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one CoO5 square pyramid, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Co–O bond distances ranging from 1.83–2.40 Å. In the fourth Co4+ site, Co4+ is bonded to five O2- atoms to form CoO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with two CoO6 octahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Co–O bond distances ranging from 1.80–2.07 Å. There are twenty-eight inequivalent Cu+2.86+ sites. In the first Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Cu–O bond distances ranging from 2.00–2.44 Å. In the second Cu+2.86+ site, Cu+2.86+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Cu–O bond distances ranging from 1.96–2.24 Å. In the third Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Cu–O bond distances ranging from 1.96–2.55 Å. In the fourth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one CoO5 square pyramid, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Cu–O bond distances ranging from 1.96–2.37 Å. In the fifth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.96–2.14 Å. In the sixth Cu+2.86+ site, Cu+2.86+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with two CoO6 octahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Cu–O bond distances ranging from 1.93–2.31 Å. In the seventh Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. In the eighth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two CoO6 octahedra, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 2.04–2.31 Å. In the ninth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cu–O bond distances ranging from 1.95–2.33 Å. In the tenth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 2.02–2.25 Å. In the eleventh Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Cu–O bond distances ranging from 1.95–2.34 Å. In the twelfth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Cu–O bond distances ranging from 2.00–2.33 Å. In the thirteenth Cu+2.86+ site, Cu+2.86+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one CuO6 octahedra and corners with two CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cu–O bond distances ranging from 1.81–1.89 Å. In the fourteenth Cu+2.86+ site, Cu+2.86+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Cu–O bond distances ranging from 1.82–1.91 Å. In the fifteenth Cu+2.86+ site, Cu+2.86+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2Sn by Materials Project

Cu2LiSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to six equivalent Cu and six equivalent Sn atoms to form a mixture of distorted corner and face-sharing LiCu6Sn6 cuboctahedra. All Li–Cu bond lengths are 2.57 Å. All Li–Sn bond lengths are 3.13 Å. Cu is bonded in a 3-coordinate geometry to three equivalent Li and four equivalent Sn atoms. There are one shorter (2.59 Å) and three longer (2.77 Å) Cu–Sn bond lengths. Sn is bonded in a 2-coordinate geometry to six equivalent Li and eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗