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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Influence of elevated temperature and oxygen on the capture of radioactive iodine by silver functionalized silica aerogel

Reprocessing is considered a competent strategy for spent nuclear fuel management, yet radioiodine ( 129 I) is emitted in reprocessing off-gas as a hazardous byproduct. Silver functionalized silica aerogel (Ag 0 -aerogel), a promising iodine capture material, experiences a reduction in its capacity after prolonged exposure to off-gas components at elevated temperatures, a phenomenon termed as aging. To fully understand this process, we isolated the contribution of each aging factor, exposing Ag 0 -aerogel samples to N 2 and dry air gas streams, respectively, at 150 °C for different time periods. Aged samples were loaded with I 2 to examine the capacity change and comprehensively characterized to investigate the evolution of their properties. Results show that temperature alone did not alter Ag 0 -aerogel's capacity but triggered Ag 0 nanoparticles sintering and generated organic sulfur species. The presence of O 2 reduced the capacity by ~20 %, causing (i) formation of silver sulfide (Ag 2 S) crystals and (ii) oxidation of Ag-thiolate (Ag-S-r) to Ag sulfonate (Ag-SO 3 -r). Given that Ag 2 S readily adsorbs I 2 , the formation of Ag-SO 3 -r is the major inhibitor for iodine adsorption. This hypothesis was supported by density functional theory (DFT) simulations. These findings unraveled key mechanisms of Ag 0 -aerogel aging, which are useful in the development of materials that withstand realistic spent-nuclear-fuel-reprocessing off-gas conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Materials Data on AgC4N3 by Materials Project

Ag(CN)3C crystallizes in the orthorhombic Ima2 space group. The structure is zero-dimensional and consists of four methane molecules and four Ag(CN)3 clusters. In each Ag(CN)3 cluster, Ag1+ is bonded in a trigonal planar geometry to three N3- atoms. There are one shorter (2.14 Å) and two longer (2.24 Å) Ag–N bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Ag1+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Ag1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Optimization of Ag Electrocatalyst Performance for CO2 to CO Conversion: Pairing Atomic Simulations with Experiments

Density-functional theory- based calculations that complement our series of experimental efforts on optimizing Ag electrocatalyst performance for CO2 to CO conversion were presented. Three key findings are drawn out from the combined UHV surface science, STM and electrochemical measurements: (1) Using a series of Ag nanoparticles with 2-6 nm average diameters, CO2 reduction reaction (CO2RR) activity increases, with particle between 2 nm and ∼4 nm demonstrating the highest combination of activity and selectivity; (2) Electronic metal−support interactions (EMSIs) between Ag and C dramatically improve CO2RR performance as evidenced by a scaling relationship between particle size and the relative Ag−C EMSIs strength, which improves the CO2-to-CO Faradaic efficiency of sub-2 nm Ag particles from 2 to ∼100% and increases the CO turnover frequency ∼15-fold compared with similarly sized bare Ag particles; (3) The performance Ag electrocatalysts is improved when supported on S-doped C materials. Computational modeling of 1−10 nm Ag particles predicts a nearly identical size-dependent trend with maximum CO2RR activity predicted for 3.7nm particles. The calculations support the promotional effect of C materials, showing a large charge transfer of 1.02 e from Ag clusters to defective C and a 0.41 eV less endergonic step of forming COOH intermediate on Ag/defective-C compared to the Ag/C system. Calculations indicate a more favorable energetic pathway of CO2-to-CO at the C-S-Ag interface, consistent with experiments.

CO2 utilization↗
DOE OSTI2020

Materials Data on FeAg3H6(C3N4)2 by Materials Project

Fe(Ag(CN)3)2Ag(NH3)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four iron molecules, four Ag(CN)3 clusters, and four Ag(NH3)2 clusters. In each Ag(CN)3 cluster, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four N3- atoms to form edge-sharing AgN4 tetrahedra. There are a spread of Ag–N bond distances ranging from 2.15–2.50 Å. In the second Ag1+ site, Ag1+ is bonded to four N3- atoms to form distorted edge-sharing AgN4 tetrahedra. There are a spread of Ag–N bond distances ranging from 2.17–2.54 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Ag1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two Ag1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one C2+ atom. In the fifth N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Ag1+ and one C2+ atom. In each Ag(NH3)2 cluster, Ag1+ is bonded in a distorted linear geometry to two N3- atoms. There are one shorter (2.13 Å) and one longer (2.17 Å) Ag–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH20S6N5O9 by Materials Project

Ag(S2O3)3(NH4)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty ammonium molecules and two Ag(S2O3)3 clusters. In each Ag(S2O3)3 cluster, Ag1+ is bonded to four S2- atoms to form edge-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.78 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. The S–S bond length is 2.06 Å. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. The S–S bond length is 2.03 Å. All S–O bond lengths are 1.49 Å. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. The S–S bond length is 2.04 Å. There is two shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+ and one S2- atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one S2- atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+ and one S2- atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgB10H26C6N by Materials Project

Ag(BH)3(BH)7C6NH16 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-eight boranediylradical molecules, four triethylammonium molecules, and four Ag(BH)3 clusters. In each Ag(BH)3 cluster, Ag1+ is bonded in a 3-coordinate geometry to three H1+ atoms. There are a spread of Ag–H bond distances ranging from 2.09–2.24 Å. There are three inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.22 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.23 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted water-like geometry to one Ag1+ and one B atom. In the second H1+ site, H1+ is bonded in a distorted water-like geometry to one Ag1+ and one B atom. In the third H1+ site, H1+ is bonded in a distorted water-like geometry to one Ag1+ and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Cubic Crystal Structure Formation and Optical Properties within the Ag–B II –M IV –X (B II = Sr, Pb; M IV = Si, Ge, Sn; X = S, Se) Family of Semiconductors

Quaternary chalcogenide semiconductors are promising materials for energy conversion and nonlinear optical applications, with properties tunable primarily by varying the elemental composition and crystal structure. Here, we first analyze the connections among several cubic crystal structure types, as well as the orthorhombic Ag 2 PbGeS 4 -type structure, reported for select members within the Ag–B II –M IV –X (B II = Sr, Pb; M IV = Si, Ge, Sn; X = S, Se) compositional space. Focusing on the Ag–Pb–Si–S and Ag–Sr–Sn–S systems, we show that one structure type, with the formulas Ag 2 Pb 3 Si 2 S 8 and Ag 2 Sr 3 Sn 2 S 8 , is favored. We have prepared powder and single-crystal samples of Ag 2 Pb 3 Si 2 S 8 and Ag 2 Sr 3 Sn 2 S 8 , showing that each takes on the noncentrosymmetric cubic space group I$\bar{43}$d and is isostructural to the previously reported compound Ag 2 Sr 3 Ge 2 Se 8 . Through hybrid density functional theory calculations, these cubic compounds are demonstrated to be (quasi-)direct band gap semiconductors with high densities of states at the band maxima. Furthermore, the band-gap energies are measured by reflectance spectroscopy as 1.95(3) and 2.66(4) eV for Ag 2 Pb 3 Si 2 S 8 and Ag 2 Sr 3 Sn 2 S 8 , respectively. We further measure the optical properties and show the electronic band structures of three other isostructural A I –B II –M IV –X-type materials, i.e., Ag 2 Sr 3 Si 2 S 8 , Ag 2 Sr 3 Ge 2 S 8 , and Ag 2 Sr 3 Ge 2 Se 8 , showing that the band gaps can be predictably tuned by element substitution. Detailed visual analyses of the different structures and of their relationships with other members of the Ag–B II –M IV –X compositional family provide a basis for a broader understanding of the structure formation and optoelectronic properties within the quaternary chalcogenide semiconductor family.

14 SOLAR ENERGY↗
DOE OSTI2025

Tunable Semiconducting Behavior and Linear-Nonlinear Optical Properties of Ag–Sn Dual-Doped Nanocrystalline CdO Thin Films for Optoelectronics

Semiconductor-based thin films have a great impact on determining the anticipated optoelectronic device construction and the advancement of cutting-edge applications. Herein, Ag and Sn dual-doped nanocrystalline transparent conducting CdO thin films were prepared on glass substrates using a cost-effective spray coating method, and their structural, morphological, optical, and semiconducting behaviors were investigated. The successful incorporation of Ag and Sn resulted in the polycrystalline nature of the deposited films without the additional peaks, as verified by X-ray diffraction (XRD) analysis. The XRD report also revealed the enhanced crystallinity (65%) at the higher doping level (3 wt % Ag and Sn-doped CdO film). All the deposited CdO films exhibited homogeneous, spherical, or round-shaped grains, with agglomeration revealed by scanning electron microscopy analysis. UV–visible spectroscopy was utilized to determine the linear and nonlinear optical properties of the deposited CdO thin films, and a reduction in the band gap from 3.891 to 3.772 eV was observed. A significant enhancement in the first- and third-order nonlinear susceptibility and nonlinear refractive index of the doped CdO films was also observed with increasing doping concentration. Hall effect data were collected at room temperature to investigate the electrical properties of all of the CdO films. The charge carrier concentration of CdO thin films was increased from 142.08 × 10 18 to 169.10 × 10 18 cm –3 , and the highest conductivity was found to be 192 s/cm on doping 3 wt % Ag–Sn. All the CdO thin films exhibited n-type conductivity, while an incredible n-type to p-type charge carrier transition was noticed at a higher doping level (3 wt % Ag–Sn). The findings of the current work are expected to advance the synthesis of semiconductor thin films through cost-effective spray coating methods for optoelectronic device applications.

deposition↗
DOE OSTI2025

Nanohybrid of Silver‐MXene: A Promising Sorbent for Iodine Gas Capture from Nuclear Waste

The increasing reliance on nuclear energy as a significant low-carbon power source necessitates effective solutions for managing radioactive emissions. This study introduces a novel application of MXene nanohybrids, specifically silver-MXene (Ag-Ti 3 C 2 T x ), as an effective sorbent for radioiodine off-gas capture at an operating temperature of 150 °C. Through comprehensive material characterization, including X-ray diffraction, scanning and transmission electron microscopies, energy-dispersive X-ray spectroscopy, Raman spectroscopy, thermogravimetric analysis, inductively coupled plasma optical emission spectroscopy, and gas sorption analyses, the successful loading of Ag nanoparticles onto Ti 3 C 2 T x is confirmed and the subsequent formation of AgI upon iodine capture. The results demonstrate that Ag-Ti 3 C 2 T x exhibits superior iodine uptake compared to traditional silver-based sorbents such as silver mordenite zeolite (AgZ) and silver-functionalized silica aerogel (AgAero). The Ag-Ti 3 C 2 T x achieves an iodine loading of 946 mg g −1 , significantly outperforming AgZ (131 mg g −1 ). These findings highlight the potential of Ag-Ti 3 C 2 T x as a highly efficient, thermally stable sorbent for radioiodine capture, and potentially addressing key limitations of existing materials.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

High-throughput characterization of Ag–V–O nanostructured thin-film materials libraries for photoelectrochemical solar water splitting

Ag–V–O thin-film materials libraries, with both composition (Ag 22-77 V 23-78 O x ) and thickness (123–714 nm) gradients were fabricated using combinatorial reactive magnetron co-sputtering aiming on establishing relations between composition, structure, and functional properties. As-deposited libraries were annealed in air at 300 °C for 10 h. High-throughput characterization methods of composition, structure and functional properties were used to identify photoelectrochemically active regions. The phases AgV 6 O 15 , Ag 2 V 4 O 11 , AgVO 3 , and Ag 4 V 2 O 7 were observed throughout the composition gradient. The photoelectrochemical properties of Ag–V–O films are dependent on composition and morphology. An enhanced photocurrent density (~300–554 μA/cm 2 ) was obtained at 30 to 45 at.% Ag along the thickness gradient. Thin films of these compositions show a nanowire morphology, which is an important factor for the enhancement of photoelectrochemical performance. The photoelectrochemically active regions were further investigated by high-throughput synchrotron-X-ray diffraction and transmission electron microscopy (Ag 32 V 68 O x ) which confirmed the presence of Ag 2 V 4 O 11 as the dominating phase along with the minor phases AgV 6 O 15 and AgVO 3 . This enhanced photoactive region shows bandgap values of ~2.30 eV for the direct and ~1.87 eV for the indirect bandgap energies. Finally, the porous nanostructured films improve charge transport and are hence of interest for photoelectrochemical water splitting.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structural, Optical, and Electronic Properties of Two Quaternary Chalcogenide Semiconductors: Ag 2 SrSiS 4 and Ag 2 SrGeS 4

Quaternary chalcogenide materials have long been a source of semiconductors for optoelectronic applications. Recent studies on the I2-II-IV-X4 (I = Ag, Cu, Li; II = Ba, Sr, Eu, Pb; IV = Si, Ge, Sn; X = S, Se) materials have shown particular versatility and promise among these compounds. These semiconductors take advantage of a diverse bonding scheme and chemical differences among cations to target a degree of anti-site defect resistance. Within this set of compounds, the materials containing both Ag and Sr have not been experimentally studied and leave a gap in the full understanding of the family. Here, we have synthesized powders and single crystals of two Ag- and Sr-containing compounds, Ag 2 SrSiS 4 and Ag 2 SrGeS 4 , each found to form in the tetragonal I4¯2m structure of Ag 2 BaGeS 4 . During the synthesis targeting the title compounds, two additional materials, Ag 2 Sr 3 Si 2 S 8 and Ag 2 Sr 3 Ge 2 S 8 , have also been identified. Furthermore, these cubic compounds represent impurity phases during the synthesis of Ag 2 SrSiS 4 and Ag 2 SrGeS 4 . We show through hybrid density functional theory calculations that Ag 2 SrSiS 4 and Ag 2 SrGeS 4 have highly dispersive band edge states and indirect band gaps, experimentally measured as 2.08(1) and 1.73(2) eV, respectively. Second-harmonic generation measurements on Ag 2 SrSiS 4 and Ag 2 SrGeS 4 powders show frequency doubling capabilities in the near-infrared range.

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

The 2022 Polarized Proton Run in the Injectors

The previous polarized proton (PP) run was in 2017. During the start up process this run the injectors were set up in the same configuration using Booster and AGS PPM user 4 (BU4/AU4). Concurrently with this a new setup was established on Booster and AGS user 3 (BU3/AU3) called the split/merge. This new setup splits a single bunch into 2 in the Booster and recombines them on the AGS flattop in an attempt to improve polarization mainly by reducing the transverse emittance growth thought to be associated with higher peak beam current. Although Gold beam from EBIS was used at times in RHIC for LEReC and CeC development, from the injector perspective there is little noteworthy about it and so this note will focus solely on PP. According to the OC log, STAR Physics was first declared on Dec. 22, 2021 and the run ended on April 18, 2022. Initially, BU4/AU4 was used for RHIC. Then the split/merge setup was used from Dec. 27 until the Siemens motor generator failed on Jan. 12 and the Westinghouse motor generator had to be used in its place. The peak dB/dt available using the Westinghouse is half what it is with Siemens so the AGS required a different setup. Since the split/merge setup is more complicated than the standard one, and any benefit from it to polarization had not been demonstrated, a cycle was developed on AU6 for RHIC based on the AU4 setup but with a longer ramp. The split/merge was also set up with Westinghouse on BU3/AU7, but it was never used for RHIC. The switch back to the Siemens occurred on March 8 th once again using BU4/AU4.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Materials Data on AgClO2 by Materials Project

AgO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one AgO2Cl sheet oriented in the (0, 0, 1) direction. Ag is bonded to one O and five equivalent Cl atoms to form a mixture of edge and corner-sharing AgCl5O octahedra. The corner-sharing octahedral tilt angles are 3°. The Ag–O bond length is 2.75 Å. There are four shorter (2.71 Å) and one longer (2.87 Å) Ag–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ag and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. Cl is bonded to five equivalent Ag atoms to form a mixture of edge and corner-sharing ClAg5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Development of Multi-Filament Textured-Powder Bi-2212/Ag Wire With Enhanced Local Area Ratio

The performance and cost of Bi-2212/Ag wire is limited by the large fraction of Ag matrix (~3:1) that is required in the oxide-powder-in-tube fabrication process. An alternative fabrication process is being developed in which fine-powder Bi-2212 is uniaxially compressed to form bars with a thin Ag foil sheath. The fine powder naturally textures (aligns the a-b planes perpendicular to the direction of compaction) with texture >80% using 200 MPa compression. A billet is formed by stacking trapezoidal- cross-section bars in a symmetric 8-12-16 pattern around an Ag rod and enclosed in an Ag-wall extrusion can. Here, the billet is extruded and drawn to fine wire. Results are presented on present status of the development and testing.

17 WIND ENERGY↗