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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Facet-Selective Deposition of Ultrathin Al 2 O 3 on Copper Nanocrystals for Highly Stable CO 2 Electroreduction to Ethylene.

Catalysts based on Cu nanocrystals (NCs) for electrochemical CO 2 -to- 2+ conversion with high activity have been a subject of considerable interest, but poor stability and low selectivity for a single C 2+ product remain obstacles for realizing sustainable carbon-neutral cycles. In this study, we used the facet-selective atomic layer deposition (FS-ALD) technique to selectively cover the (111) surface of Cu NCs with ultrathin Al 2 O 3 to increase the exposed facet ratio of (100)/(111), resulting in a faradaic efficiency ratio of C 2 H 4 /CH 4 for overcoated Cu NCs 22 times higher than that for pure Cu NCs. Peak performance of the overcoated catalyst (Cu NCs/Al 2 O 3 -10C) reaches a C 2 H 4 faradaic efficiency of 60.4 % at a current density of 300 mA cm -2 in 5 M KOH electrolyte, when using a gas diffusion electrode flow cell. Moreover, the Al 2 O 3 overcoating effectively suppresses the dynamic mobility and the aggregation of Cu NCs, which explains the negligible activity loss and selectivity degradations of Cu NCs/Al 2 O 3 -10C shown in stability tests.

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

Materials Data on Cu2PO4 by Materials Project

Cu2PO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.91–2.48 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.06 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.15 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu+1.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+1.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+1.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+1.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+1.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ultra-low magnetization and hysteresis loss in APC Nb 3 Sn superconductors

For the accelerator magnets of the next hadron collider, reducing superconductor persistent-current magnetization is not only important for achieving the desired field quality, but also crucial for its sustainability because the magnetization loss is the major heat load to the magnet cold mass. For conventional Nb 3 Sn conductors this requires reduction of effective subelement size (D eff ). For the restacked-rod-process (RRP ® ) conductors a physical subelement size (D sub ) as small as 35 µm (corresponding to a D eff close to 45 µm) can be reached, but at a significant price in J c . Another way to reduce the magnetization is by introducing artificial pinning centers (APC) using the internal oxidation approach. APC conductors outperform conventional Nb 3 Sn wires in two aspects: 1) higher J c at high fields, and 2) much lower J c and magnetization at low fields (e.g. below 5 T). Here, in this work we explored the fabricability of APC wires with small D sub . A 180-stack APC wire was produced and drawn to 0.7- and 0.5 mm diameters with good quality, with D sub s of 34 and 24 µm (D eff s of 36 and 25 µm), respectively. For the 34 µm-D sub wire, its non-Cu J c is higher than that of an RRP ® wire used for the High-Luminosity Large Hadron Collider (HL-LHC) project above 13 T (e.g. 36% higher at 4.2 K, 18 T), while its non-Cu magnetization at 1 T, ΔM(1 T), is only 29% of the RRP ® wire. Its non-Cu hysteresis loss for a cycle between 1 and 14 T, Q h (1–14 T), is 37% of the RRP ® wire. For the 24 µm-D sub wire, its non-Cu J c surpasses the HL-LHC RRP ® wire above 17.5 T, while its ΔM(1 T) and Q h (1–14 T) are only 17% and 23% of the RRP® wire, respectively. Its non-Cu Q h (±3 T) even meets the specification of the International Thermonuclear Experimental Reactor project.

Xu, X [Fermi National Accelerator Laboratory (FNAL↗
DOE OSTI2020

Materials Data on Li22(Cu3Si2)7 by Materials Project

Li22(Cu3Si2)7 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are twenty-two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.56–2.76 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Cu+1.24+ and three Si+3.43- atoms. There are a spread of Li–Cu bond distances ranging from 2.53–2.57 Å. There are one shorter (2.58 Å) and two longer (2.62 Å) Li–Si bond lengths. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.71–2.88 Å. In the fourth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge and corner-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.79–2.88 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.70–3.06 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.76–2.82 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.74–3.06 Å. In the eighth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge, corner, and face-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.76–2.85 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.75–2.96 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.76–2.88 Å. In the eleventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.79–2.97 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.69–3.08 Å. In the thirteenth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form distorted corner-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.74–2.85 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.79–2.91 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.69–2.95 Å. In the sixteenth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge, corner, and face-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.81–2.92 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.77–2.97 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.67–2.82 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.74–2.97 Å. In the twentieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two Cu+1.24+ and three Si+3.43- atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Li–Cu bond lengths. There are a spread of Li–Si bond distances ranging from 2.62–2.68 Å. In the twenty-first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.78–2.87 Å. In the twenty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.57–2.71 Å. There are twenty-one inequivalent Cu+1.24+ sites. In the first Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.38 Å. In the second Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.36–2.50 Å. In the third Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.43–2.50 Å. In the fourth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.36 Å) and one longer (2.42 Å) Cu–Si bond lengths. In the fifth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.43 Å. In the sixth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.47 Å. In the seventh Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.47 Å. In the eighth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.49 Å. In the ninth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.33–2.37 Å. In the tenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.49 Å. In the eleventh Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.31–2.51 Å. In the twelfth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to three Si+3.43- atoms. There are one shorter (2.37 Å) and two longer (2.43 Å) Cu–Si bond lengths. In the thirteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Cu–Si bond lengths. In the fourteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.29–2.43 Å. In the fifteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.38–2.56 Å. In the sixteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.45 Å. In the seventeenth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.35 Å) and one longer (2.39 Å) Cu–Si bond lengths. In the eighteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to two Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.47 Å. In the nineteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are one shorter (2.36 Å) and two longer (2.44 Å) Cu–Si bond lengths. In the twentieth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.30–2.55 Å. In the twenty-first Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.48 Å. There are fourteen inequivalent Si+3.43- sites. In the first Si+3.43- site, Si+3.43- is bonded to six Li1+ and six Cu+1.24+ atoms to form SiLi6Cu6 cuboctahedra that share corners with four SiLi7Cu5 cuboctahedra and faces with seven SiLi7Cu4Si cuboctahedra. In the second Si+3.43- site, Si+3.43- is bonded in a 2-coordinate geometry to five Li1+, two Cu+1.24+, and three Si+3.43- atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.71 Å. In the third Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to six Li1+, five Cu+1.24+, and one Si+3.43- atom. The Si–Si bond length is 2.73 Å. In the fourth Si+3.43- site, Si+3.43- is bonded to seven Li1+, four Cu+1.24+, and one Si+3.43- atom to form distorted SiLi7Cu4Si cuboctahedra that share corners with two SiLi6Cu6 cuboctahedra, edges with two equivalent SiLi7Cu4Si cuboctahedra, and faces with six SiLi6Cu6 cuboctahedra. The Si–Si bond length is 2.65 Å. In the fifth Si+3.43- site, Si+3.43- is bonded to six Li1+ and six Cu+1.24+ atoms to form distorted SiLi6Cu6 cuboctahedra that share corners with four SiLi7Cu4Si cuboctahedra, an edgeedge with one SiLi6Cu5Si cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the sixth Si+3.43- site, Si+3.43- is bonded in a 2-coordinate geometry to three Li1+, two Cu+1.24+, and three Si+3.43- atoms. The Si–Si bond length is 2.74 Å. In the seventh Si+3.43- site, Si+3.43- is bonded to five Li1+, six Cu+1.24+, and one Si+3.43- atom to form distorted SiLi5Cu6Si cuboctahedra that share corners with three SiLi7Cu5 cuboctahedra, an edgeedge with one SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the eighth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form distorted SiLi7Cu5 cuboctahedra that share corners with five SiLi6Cu6 cuboctahedra and faces with five SiLi7Cu5 cuboctahedra. In the ninth Si+3.43- site, Si+3.43- is bonded to six Li1+, five Cu+1.24+, and one Si+3.43- atom to form a mixture of distorted edge, corner, and face-sharing SiLi6Cu5Si cuboctahedra. In the tenth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form distorted SiLi7Cu5 cuboctahedra that share a cornercorner with one SiLi6Cu6 cuboctahedra, edges with two SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the eleventh Si+3.43- site, Si+3.43- is bonded to eight Li1+ and four Cu+1.24+ atoms to form distorted SiLi8Cu4 cuboctahedra that share corners with two SiLi6Cu6 cuboctahedra, edges with two equivalent SiLi8Cu4 cuboctahedra, and faces with six SiLi6Cu6 cuboctahedra. In the twelfth Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to six Li1+, five Cu+1.24+, and one Si+3.43- atom. In the thirteenth Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to seven Li1+, four Cu+1.24+, and one Si+3.43- atom. In the fourteenth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form SiLi7Cu5 cuboctahedra that share corners with three SiLi6Cu6 cuboctahedra, an edgeedge with one SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Impact of Hydrogen Combustion on the Oxidation-induced Degradation of Heavy-duty Diesel Engine Piston Materials

High temperature ferritic-martensitic steels are candidate materials for heavy-duty diesel engine pistons. The envisioned transition to hydrogen blended fuels is expected to alter the post-combustion atmosphere in the engines, primarily resulting in a higher water vapor content (> 20 vol%) and potentially higher exhaust gas temperatures. The oxidation resistance of existing and newly developed alloys will be a critical life-limiting mechanism under these conditions. In the present work, the oxidation behavior of candidate piston alloys was evaluated in air+10 vol.% H2O and air+30 vol.% H2O at 700°C. Thermal cyclic (1h cycle) exposures were conducted for two variants of commercial UNSS42200 ferritic-martensitic steel and two developmental alloy steels for up to 300h. The developmental alloys each have similar compositions but with one containing elevated Cu levels of 3 wt.%, A significant reduction in resistance to breakaway oxidation was observed for the commercial alloys in the higher water vapor atmosphere. Microstructural characterization (optical metallography, scanning electron microscopy and electron microprobe analysis) revealed the formation of thick Fe-rich oxides even for the high Cr (~12 wt.%) steels after an initial stage of protective oxidation with MnCr-rich spinels. The impact of the evaporation-induced loss of Cr on the time and temperature dependent compositional changes in the alloys was correlated with experimental findings. For the developmental alloys, Cu additions appear to play a role in significantly reducing oxidation kinetics in air+30 vol.% H2O at 700°C.

Pillai, Rishi [ORNL] (ORCID:0000000243688197)↗
DOE OSTI2020

Materials Data on Cu2ClO3 by Materials Project

Cu2O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted square co-planar geometry to four O and two equivalent Cl atoms. There is two shorter (1.86 Å) and two longer (1.89 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.63 Å. In the second Cu site, Cu is bonded to five O and one Cl atom to form distorted edge-sharing CuClO5 octahedra. There are four shorter (1.91 Å) and one longer (2.20 Å) Cu–O bond lengths. The Cu–Cl bond length is 2.51 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Cu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. Cl is bonded in a 3-coordinate geometry to three Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2ClO3 by Materials Project

Cu2O3Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.13 Å. In the second Cu site, Cu is bonded to four O and two equivalent Cl atoms to form distorted edge-sharing CuCl2O4 octahedra. There is two shorter (1.88 Å) and two longer (1.90 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.63 Å. In the third Cu site, Cu is bonded to four O and two equivalent Cl atoms to form distorted edge-sharing CuCl2O4 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–1.90 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Cu–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Cu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. Cl is bonded in a 3-coordinate geometry to three Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Cu2P)2 by Materials Project

Pr(Cu2P)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eleven Cu and six P atoms. There are a spread of Pr–Cu bond distances ranging from 3.11–3.47 Å. There are a spread of Pr–P bond distances ranging from 2.95–3.08 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to ten Cu and six P atoms. There are a spread of Pr–Cu bond distances ranging from 3.11–3.28 Å. All Pr–P bond lengths are 2.97 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to one Pr, nine Cu, and two equivalent P atoms. There are a spread of Cu–Cu bond distances ranging from 2.41–2.76 Å. Both Cu–P bond lengths are 2.46 Å. In the second Cu site, Cu is bonded in a distorted water-like geometry to two equivalent Pr, four equivalent Cu, and two P atoms. Both Cu–P bond lengths are 2.42 Å. In the third Cu site, Cu is bonded to five Pr and four P atoms to form a mixture of distorted face, edge, and corner-sharing CuPr5P4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.44–2.50 Å. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to three Pr, one Cu, and three P atoms. There are two shorter (2.40 Å) and one longer (2.48 Å) Cu–P bond lengths. In the fifth Cu site, Cu is bonded in a distorted trigonal non-coplanar geometry to two Pr, two equivalent Cu, and three P atoms. There are one shorter (2.31 Å) and two longer (2.41 Å) Cu–P bond lengths. In the sixth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Pr, one Cu, and four P atoms. There are a spread of Cu–P bond distances ranging from 2.34–2.60 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Cu atoms. In the second P site, P is bonded in a 9-coordinate geometry to three Pr and six Cu atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Pr and five Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Facet‐Selective Deposition of Ultrathin Al 2 O 3 on Copper Nanocrystals for Highly Stable CO 2 Electroreduction to Ethylene

Abstract Catalysts based on Cu nanocrystals (NCs) for electrochemical CO 2 ‐to‐C 2+ conversion with high activity have been a subject of considerable interest, but poor stability and low selectivity for a single C 2+ product remain obstacles for realizing sustainable carbon‐neutral cycles. Here, we used the facet‐selective atomic layer deposition (FS‐ALD) technique to selectively cover the (111) surface of Cu NCs with ultrathin Al 2 O 3 to increase the exposed facet ratio of (100)/(111), resulting in a faradaic efficiency ratio of C 2 H 4 /CH 4 for overcoated Cu NCs 22 times higher than that for pure Cu NCs. Peak performance of the overcoated catalyst (Cu NCs/Al 2 O 3 ‐10C) reaches a C 2 H 4 faradaic efficiency of 60.4 % at a current density of 300 mA cm −2 in 5 M KOH electrolyte, when using a gas diffusion electrode flow cell. Moreover, the Al 2 O 3 overcoating effectively suppresses the dynamic mobility and the aggregation of Cu NCs, which explains the negligible activity loss and selectivity degradations of Cu NCs/Al 2 O 3 ‐10C shown in stability tests.

Li, Hui↗
DOE OSTI2020

Materials Data on Cu3Pd13S7 by Materials Project

Pd13Cu3S7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to two S atoms. There are one shorter (2.28 Å) and one longer (2.37 Å) Pd–S bond lengths. In the second Pd site, Pd is bonded in a 3-coordinate geometry to one Cu and two S atoms. The Pd–Cu bond length is 2.75 Å. There are one shorter (2.29 Å) and one longer (2.35 Å) Pd–S bond lengths. In the third Pd site, Pd is bonded in a 3-coordinate geometry to one Cu and two S atoms. The Pd–Cu bond length is 2.75 Å. There are one shorter (2.30 Å) and one longer (2.35 Å) Pd–S bond lengths. In the fourth Pd site, Pd is bonded in a distorted trigonal non-coplanar geometry to three equivalent S atoms. All Pd–S bond lengths are 2.45 Å. Cu is bonded in a 3-coordinate geometry to three Pd and three S atoms. All Cu–S bond lengths are 2.44 Å. There are three inequivalent S sites. In the first S site, S is bonded to four Pd atoms to form distorted corner-sharing SPd4 trigonal pyramids. In the second S site, S is bonded to three equivalent Pd and three equivalent Cu atoms to form distorted SCu3Pd3 pentagonal pyramids that share corners with three equivalent SPd4 trigonal pyramids and edges with three equivalent SCu2Pd4 pentagonal pyramids. In the third S site, S is bonded to four Pd and two equivalent Cu atoms to form distorted SCu2Pd4 pentagonal pyramids that share corners with three equivalent SPd4 trigonal pyramids and edges with three SCu3Pd3 pentagonal pyramids.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Kinetics of the reactions of HBr with O3 and HO2: The yield of HBr from HO2 + BrO

An upper limit on the yield of HBr from reaction (R1) (HO2 + BrO yields products) has been determined by measuring an upper limit for the rate coefficient of the reverse reaction (R1') (HBr + O3 yields HO2 + BrO). The limits measured at 300 and 441 K were extrapolated to low temperatures to determine that the yield of HBr from reaction (R1) is negligible throughout the stratosphere (less than 0.01% of k(sub 1)). An upper limit for the rate coefficient of the reaction of HO2 with HBr was also determined to be very low less than or equal to 3 x 10(exp -17) cu cm/molecule/sec at 300 K and less than or equal to 3 x 10(exp -16) cu cm/molecule/sec at 400 K. The implications of these results to stratospheric chemistry are discussed.

Mellouki, Abdelwahid↗
DOE OSTI2020

Materials Data on Cu7S4N by Materials Project

Cu7NS4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Cu+1.57+ sites. In the first Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.32 Å. In the second Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the third Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.34 Å. In the fourth Cu+1.57+ site, Cu+1.57+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.53 Å. In the fifth Cu+1.57+ site, Cu+1.57+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.87 Å. In the sixth Cu+1.57+ site, Cu+1.57+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.87 Å. In the seventh Cu+1.57+ site, Cu+1.57+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.57 Å. N3- is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of N–S bond distances ranging from 3.24–3.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.57+ and two equivalent N3- atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Cu+1.57+ and two equivalent N3- atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to five Cu+1.57+ and two equivalent N3- atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to seven Cu+1.57+ and two equivalent N3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

On the various Cu-redox pathways and O 2 -mediated Bronsted-to-Lewis adsorbed-NH 3 redistribution under SCR half-cycle conditions

The Standard SCR reaction on Cu-SSZ-13 is a complex redox process facilitated by a reduction half cycle (RHC) and an oxidation half cycle (OHC). It is generally accepted that RHC requires the simultaneous presence of NO and NH 3 , while OHC requires both NO and O 2 ; however understanding of how these individual reactants impact the Cu redox cycle is limited. In this work, we provide experimental investigation of NO-only, NH 3 -only and NO+NH 3 RHC, and their relative rates. Simple kinetic models were developed to understand the dependance of NO-only and NH 3 -only RHC on Cu speciation. Various OHC routes including NO+O 2 and O 2 -only OHC, and a previously unreported H 2 O-mediated OHC pathway were also investigated. Detailed NH 3 temperature-programmed desorption studies showed that RHC selectively consumes NH 3 adsorbed on Lewis-acid sites, and that part of the remaining Bronsted-bound NH 3 moves to the Lewis-acid sites during subsequent OHC, thereby resulting in a repartitioning of adsorbed NH 3 .

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

Materials Data on Cu4Bi5PbS11 by Materials Project

Cu4PbBi5S11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–3.26 Å. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a 5-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.44 Å. In the third Cu+1.25+ site, Cu+1.25+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent PbS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–76°. There are a spread of Cu–S bond distances ranging from 2.28–2.47 Å. In the fourth Cu+1.25+ site, Cu+1.25+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiS5 square pyramids and corners with two equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.37 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with two equivalent PbS6 octahedra. There are four shorter (2.88 Å) and two longer (2.89 Å) Pb–S bond lengths. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent BiS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with four equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are four shorter (2.89 Å) and two longer (2.91 Å) Pb–S bond lengths. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with four equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Bi–S bond distances ranging from 2.70–3.10 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.39 Å. In the third Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent CuS4 tetrahedra and edges with two equivalent BiS5 square pyramids. There are a spread of Bi–S bond distances ranging from 2.62–3.05 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.43 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.58–3.50 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu+1.25+, one Pb2+, and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi3Pb octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.25+ and three Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cu+1.25+ and three Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Cu+1.25+ and four Bi3+ atoms. In the sixth S2- site, S2- is bonded to one Cu+1.25+, two equivalent Pb2+, and three Bi3+ atoms to form distorted SCuBi3Pb2 octahedra that share corners with three SCu2Bi3Pb octahedra, corners with two equivalent SCu2Bi2 trigonal pyramids, edges with seven SCu2Bi3Pb octahedra, and an edgeedge with one SCu2Bi2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Cu+1.25+ and four Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cu+1.25+, one Pb2+, and two equivalent Bi3+ atoms. In the ninth S2- site, S2- is bonded to two Cu+1.25+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi2 trigonal pyramids. In the tenth S2- site, S2- is bonded to two Cu+1.25+ and two equivalent Bi3+ atoms to form SCu2Bi2 trigonal pyramids that share corners with two equivalent SCuBi3Pb2 octahedra, corners with two equivalent SCu2Bi2 trigonal pyramids, an edgeedge with one SCuBi3Pb2 octahedra, and an edgeedge with one SCu2Bi2 trigonal pyramid. The corner-sharing octahedral tilt angles are 15°. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to one Cu+1.25+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
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 OSTI2024

Medium-Entropy Engineering of Magnetism in Layered Antiferromagnet Cu x Ni 2(1- x ) Cr x P 2 S 6

Antiferromagnetic van der Waals-type M 2 P 2 X 6 compounds provide a versatile material platform for studying 2D magnetism and relevant phenomena. Establishing ferromagnetism in 2D materials is technologically valuable. Though magnetism is generally tunable via a chemical way, it is challenging to induce ferromagnetism with isovalent chalcogen and bimetallic substitutions in M 2 P 2 X 6 . Here, we report co-substitution of Cu 1+ and Cr 3+ for Ni 2+ in Ni 2 P 2 S 6 , creating Cu x Ni 2(1-x) Cr x P 2 S 6 medium-entropy alloys spanning a full substitution range (x = 0 to 1). Such substitution strategy leads to a unique evolution in crystal structure and magnetic phases that are distinct from traditional isovalent bimetallic doping, with Cu and Cr co-substitution enhancing ferromagnetic correlations and generating a weak ferromagnetic phase in intermediate compositions. This aliovalent substitution strategy offers a universal approach for tuning layered magnetism in antiferromagnetic systems, which along with the potential for light-matter interaction and high-temperature ferroelectricity, can enable multifunctional device applications.

2D magnetism↗
DOE OSTI2022

From Copper to Basic Copper Carbonate: A Reversible Conversion Cathode in Aqueous Anion Batteries

Abstract Dual‐ion batteries that use anions and cations as charge carriers represent a promising energy‐storage technology. However, an uncharted area is to explore transition metals as electrodes to host carbonate in conversion reactions. Here we report the reversible conversion reaction from copper to Cu 2 CO 3 (OH) 2 , where the copper electrode comprising K 2 CO 3 and KOH solid is self‐sufficient with anion‐charge carriers. This electrode dissociates and associates K + ions during battery charge and discharge. The copper active mass and the anion‐bearing cathode exhibit a reversible capacity of 664 mAh g −1 and 299 mAh g −1 , respectively, and relatively stable cycling in a saturated mixture electrolyte of K 2 CO 3 and KOH. The results open an avenue to use carbonate as a charge carrier for batteries to serve for the consumption and storage of CO 2 .

Gallagher, Trenton C.↗