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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VAg2AsO6 by Materials Project

VAg2AsO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.28 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.98 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–3.15 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ag1+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V5+, two Ag1+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Ag1+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Ag1+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+ and two Ag1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ti2AgS5O7 by Materials Project

La5Ti2AgS5O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to two equivalent S2- and three O2- atoms. Both La–S bond lengths are 2.91 Å. There are one shorter (2.41 Å) and two longer (2.49 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of La–S bond distances ranging from 3.06–3.10 Å. There are two shorter (2.42 Å) and one longer (2.55 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.07 Å. There are a spread of La–O bond distances ranging from 2.48–2.64 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five O2- atoms. Both La–S bond lengths are 3.08 Å. There are a spread of La–O bond distances ranging from 2.34–2.58 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of La–S bond distances ranging from 3.02–3.08 Å. There are a spread of La–O bond distances ranging from 2.52–2.63 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to two S2- and four O2- atoms. There are one shorter (2.36 Å) and one longer (2.72 Å) Ti–S bond lengths. There is one shorter (1.88 Å) and three longer (2.01 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to one S2- and five O2- atoms to form distorted TiSO5 trigonal bipyramids that share corners with two equivalent TiSO5 trigonal bipyramids and a cornercorner with one AgS4 trigonal pyramid. The Ti–S bond length is 2.90 Å. There are a spread of Ti–O bond distances ranging from 1.83–2.01 Å. Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share a cornercorner with one TiSO5 trigonal bipyramid and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.49–2.65 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four La3+, one Ti4+, and one Ag1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Ag1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Ti4+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Ag1+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to four La3+ atoms to form distorted corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiO3 by Materials Project

AgBiO3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.96 Å) Ag–O bond lengths. Bi5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.25 Å) and two longer (2.33 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and two equivalent Bi5+ atoms. In the third O2- site, O2- is bonded to two equivalent Ag1+ and two equivalent Bi5+ atoms to form a mixture of corner and edge-sharing OAg2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ag1+ and two equivalent Bi5+ atoms to form a mixture of corner and edge-sharing OAg2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Exploration of the bio-analogous asymmetric C–C coupling mechanism in tandem CO 2 electroreduction

C–C coupling is a critical step of CO 2 fixation in constructing the carbon skeleton of value-added multicarbon products. The Wood–Ljungdahl pathway is an efficient natural process through which microbes transform CO 2 into methyl and carbonyl groups and subsequently couple them together. This asymmetric coupling mechanism remains largely unexplored in inorganic CO 2 electroreduction. Here we experimentally validate the asymmetric coupling pathway through isotope-labelled co-reduction experiments on a Cu surface where 13 CH 3 I and 12 CO are co-fed externally as the methyl and the carbonyl source, respectively. Isotope-labelled multicarbon oxygenates were detected, which confirms an electrocatalytic asymmetric coupling on the Cu surface. We further employed tandem Cu–Ag nanoparticle systems in which *CH x and *CO intermediates can be generated to achieve asymmetric C–C coupling for a practical CO 2 electroreduction. We found that the production of multicarbon oxygenates is correlated with the generation rate of two intermediate indicators, CH 4 and CO. By aligning their rates, the oxygenates generation rate can be maximized.

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

Materials Data on Ag2Te3Mo3O16 by Materials Project

Mo3Ag2Te3O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.28 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.43–2.60 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.93 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.08 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ag1+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, two Ag1+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Ag1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaZn2AgO6 by Materials Project

TaAgZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–O bond distances ranging from 1.95–2.05 Å. Ag3+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.00–2.75 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.69 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+, one Ag3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one Ag3+, and three Zn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ag3+ and two Zn2+ atoms to form corner-sharing OZn2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAg(IO3)4 by Materials Project

AgLa(IO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.59 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.69 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.97 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.42–3.08 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Ag1+, and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, two Ag1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.46 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.86 Å. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.86 Å. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.70 Å) O–I bond lengths. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.57 Å) O–I bond lengths. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.83 Å. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.86 Å. There are eight inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms. In the fourth I5+ site, I5+ is bonded in a 4-coordinate geometry to three O2- atoms. In the fifth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the sixth I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the seventh I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the eighth I5+ site, I5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4AgS8 by Materials Project

Ta4AgS8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta4AgS8 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ta+3.75+ sites. In the first Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the second Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the third Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.52 Å. In the fourth Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.50 Å. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.67 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.75+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing STa3Ag trigonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.75+ atoms. In the third S2- site, S2- is bonded to three Ta+3.75+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing STa3Ag trigonal pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.75+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.75+ and one Ag1+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the seventh S2- site, S2- is bonded to three Ta+3.75+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing STa3Ag trigonal pyramids. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Incorporating a naphthalene diimide polymer into a fullerene electron-transport layer to improve the fracture energy of perovskite solar cells

By blending a naphthalene diimide polymer into C 60 , we made a solution-processed electron-transport layer (ETL) for perovskite solar cells with fracture energies of 1.25 J m −2 , over 3× higher than that of thermally evaporated C 60 . Fracture energies were measured in a double cantilever beam configuration, and fracture surface images showed a fracture location near the ETL/perovskite interface, indicating a toughening of the interface between the ETL and Ag. We show that this modification to the ETL has no adverse effect on solar cell performance, and highlight the additional benefit of reduced parasitic absorption; a finding relevant for tandem solar cells.

electron transport layer↗
NASA NTRS2004

Volatile Element Geochemistry in the Lower Atmosphere of Venus

We computed equilibrium abundances of volatile element compounds as a function of altitude in Venus lower atmosphere. The elements included are generally found in volcanic gases and sublimates on Earth and may be emitted in volcanic gases on Venus or volatilized from its hot surface. We predict: 1) PbS, Bi2S3, or possibly a Pb-Bi sulfosalt are the radar bright heavy metal frost in the Venusian highlands; 2) It should be possible to determine Venus' age by Pb-Pb dating of PbS condensed in the Venusian highlands, which should be a representative sample of Venusian lead; 3) The gases HBr, PbCl2, PbBr2, As4O6, As4S4, Sb4O6, BiSe, InBr, InCl, Hg, TlCl, TlBr, SeS, Se2-7, HI, I, I2, ZnCl2, and S2O have abundances greater than 0.1 ppbv in our nominal model and may be spectroscopically observable; 4) Cu, Ag, Au, Zn, Cd, Ge, and Sn are approx. 100 % condensed at the 740 K (0 km) level on Venus.

Schaefer, L.↗
DOE OSTI2020

Fission Product Diffusion in Silicon Carbide: As Revealed by Computer Simulations and Experimental Measurements

The diffusion and release of fission products through silicon carbide in the tri-structural isotropic (TRISO) fuel particles remain unsolved for decades. The underlying mechanism is quite challenging to be determined. To help unveil the mysterious story, the current work applies molecular dynamics method to show the stability of silver, palladium, ruthenium and iodine as an interstitial and their atomic diffusion along coincident site lattice (CSL) boundary, especially ?3 grain boundary (GB). The major finding presents a much faster diffusion along GB than in bulk for all elements considered. The reasonably close estimate to experiments and simulations where available has confirmed the important role of grain boundary diffusion of Ag and Pd in SiC. However, the discrepancy addressed in Ag with measurements from fuel studies suggest a more complicated mechanism, which might be in correlation with high energy grain boundaries or the presence of crack. The subsequent characterization of Ru and I distribution in SiC-PyC-SiC diffusion couples, which have been ion irradiated at 900?C to 10 dpa and 20 dpa, has performed by secondary ion mass spectrometry (SIMS) analysis. The experiment measurements correlate well with the grain boundary diffusion by simulation, which provide further evidences that the grain boundary diffusion cannot be neglected once the fission products are accessible at the grain boundary.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Materials Data on AlAgS2 by Materials Project

AgAlS2 is Ilmenite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.45 Å) and three longer (2.73 Å) Ag–S bond lengths. Al3+ is bonded to six S2- atoms to form edge-sharing AlS6 octahedra. There are three shorter (2.39 Å) and three longer (2.48 Å) Al–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+ and three equivalent Al3+ atoms to form distorted SAl3Ag trigonal pyramids that share corners with six equivalent SAl3Ag3 octahedra, corners with six equivalent SAl3Ag trigonal pyramids, and edges with three equivalent SAl3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 3–49°. In the second S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Al3+ atoms to form SAl3Ag3 octahedra that share corners with six equivalent SAl3Ag trigonal pyramids, edges with six equivalent SAl3Ag3 octahedra, and edges with three equivalent SAl3Ag trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tauberian-Cardy formula with spin

We prove a $2$ dimensional Tauberian theorem in context of $2$ dimensional conformal field theory. The asymptotic density of states with conformal weight $(h,\bar{h})\to (\infty,\infty)$ for any arbitrary spin is derived using the theorem. We further rigorously show that the error term is controlled by the twist parameter and insensitive to spin. The sensitivity of the leading piece towards spin is discussed. We identify a universal piece in microcanonical entropy when the averaging window is large. An asymptotic spectral gap on $(h,\bar{h})$ plane, hence the asymptotic twist gap is derived. We prove an universal inequality stating that in a compact unitary $2$D CFT without any conserved current $Ag\leq \frac{\pi(c-1)r^2}{24}$ is satisfied, where $g$ is the twist gap over vacuum and $A$ is the minimal "areal gap", generalizing the minimal gap in dimension to $(h',\bar{h}')$ plane and $r=\frac{4\sqrt{3}}{\pi}\simeq 2.21$. We investigate density of states in the regime where spin is parametrically larger than twist with both going to infinity. Moreover, the large central charge regime is studied. We also probe finite twist, large spin behavior of density of states.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Hall–Petch strengthening limit through partially active segregation in nanocrystalline Ag-Cu alloys

The breakdown from grain-size strengthening to softening mechanisms is generally well understood for high-purity nanocrystalline materials when the mean grain size decreases to the nanometer range. In nanocrystalline alloys, however, the stabilization of nanosized grains by grain-boundary solute segregation complicates the above mechanisms. Moreover, current segregation models have little predictive power for determining the optimal solute content that maximizes Hall-Petch strengthening effects. In this article, using large-scale hybrid Monte-Carlo/molecular dynamic simulations, we present a systematic study of the Hall–Petch breakdown in Cu-segregated Ag alloys with grain sizes ranging from 8 nm to 59 nm, where three concentration-dependent regimes of plasticity are described: (1) Classical segregation strengthening behavior at low solute contents, (2) shear band-induced softening at high solute contents, and (3) a previously unknown, but extended plateau of maximum strengths for intermediate solute contents from 4 to 15 at.%, which we term as nanocrystalline Sterling silver. We find that flow strengths in nanocrystalline Sterling alloys naturally exhibit a zero-slope limit at the smallest grain sizes that is well below the ideal Hall–Petch strengthening trend. This phenomenon results from partially active grain-boundary segregation that acts to influence interfacial plasticity in some, but not all, grain boundary regions. Our findings amplify the atomic nature of solute segregation and interaction at grain boundaries and its complex roles on grain boundary-mediated plasticity mechanisms in nanocrystalline alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Stable bismuth-antimony alloy cathode with a conversion-dissolution/deposition mechanism for high-performance zinc batteries

Although a large number of intercalation cathode materials for aqueous Zn batteries have been reported, limited intercalation capacity precludes achieving a higher energy density. Here, for this work, we develop a high-performance aqueous Zn battery based on BiSb alloy (Bi 0.5 Sb 0.5 ) using a high-concentrated strong-basic polyelectrolyte. We demonstrate that a conversion-dissolution/deposition electrochemical mechanism (BiSb ↔ Bi + SbO 2 – ↔ Bi + SbO 3 – ↔ Bi 2 O 3 ) through in situ X-ray diffraction (XRD), Raman, and ex-situ X-ray photoelectron spectrometry (XPS) characterizations with the help of density functional theory calculations. The BiSb cathode delivers large capacity of 512 mAh g –1 at 0.3 Ag –1 and superior rate capability of 90 mAh g –1 even at 20 Ag –1 , and long-term cyclability with capacity retentions of 184 mAh g –1 after 600 cycles at 0.5 Ag –1 and 130 mAh g –1 after 1300 cycles at 1 Ag –1 . Remarkably, even at temperatures as low as –10 and –20 °C, capacities of 210 and 197 mAh g –1 are reserved at 1 Ag –1 , respectively. Moreover, the prepared pouch Zn//BiSb battery delivers a high energy density of 303 Wh kg –1 BiSb at 0.3 Ag –1 . When coupled with a high concentration polyelectrolyte, the Zn/BiSb battery exhibits an excellent performance over a wide temperature range (–40 to 40 °C). Our research reveals the metal cathode is promising for Zn batteries to achieve a high performance with the unique mechanism and alloys can be an effective approach to stabilize metal electrodes for cycling.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on GaAg(PSe3)2 by Materials Project

AgGa(PSe3)2 is Germanium disuphide-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgGa(PSe3)2 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–2.96 Å. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.44–2.50 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.18 Å) and two longer (2.25 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one P4+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one Ag1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one Ga3+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in an L-shaped geometry to one Ga3+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a water-like geometry to one Ga3+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Ag2(MoO4)3 by Materials Project

Ag2Zn2(MoO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–60°. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–60°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–67°. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–67°. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.73 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–2.73 Å. In the third Ag1+ site, Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with two ZnO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ag–O bond distances ranging from 2.42–2.68 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.23–2.81 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with six MoO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Zn–O bond distances ranging from 2.00–2.20 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with six MoO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Zn–O bond distances ranging from 1.99–2.20 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.22 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.24 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ag1+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Ag1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and three Ag1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ag1+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Sustainable ammonia synthesis from nitrogen wet with sea water by single-step plasma catalysis

Ammonia synthesis at ambient conditions employing intermittent distributed green sources of energy and feedstocks is globally sought to replace the centralized Haber-Bosch (H-B) process operating at high temperature and pressure. We report herein for the first time an effective and sustainable ammonia synthesis pathway from N 2 wet with seawater vapor over spherical SiO 2 and M/SiO 2 (M: Ag, Cu, and Co) catalysts driven by non-thermal plasma (NTP). Experimental results indicate that the presence of a catalyst is required for ammonia production from seawater vapor and N 2 . The Co/SiO 2 catalyst delivered the highest ammonia synthesis rate (r NH 3 ) of 3.7 mmol g cat -1 h -1 and energy yield of 3.2 g NH 3 ∙kW -1 ∙h -1 at a relatively low input power of 2 W. The extraction of H atoms from H 2 O molecules plays an important role in the ammonia synthesis from seawater vapor. Finally, this work unfolds a novel platform for the subsequent optimization of sustainable ammonia production from endless resources such as seawater and N 2 through catalytic non-thermal plasma potentially powered by renewable sources.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗