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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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Enhanced Iodine Capture Using a Postsynthetically Modified Thione–Silver Zeolitic Imidazole Framework

Efficient management of radionuclides that are released from various processes in the nuclear fuel cycle is of significant importance. Among these nuclides, radioactive iodine (mainly 129 I and 131 I) is a major concern due to the risk it poses to the environment and to human health; thus, the development of materials that can capture and safely store radioactive iodine is crucial. Herein, a novel silver-thione-functionalized zeolitic imidazole framework (ZIF) was synthesized via post-synthetic modification and assessed for its iodine uptake capabilities alongside the parent ZIF-8 and intermediate materials. A solvent-assisted ligand exchange procedure was used to replace the 2-methylimidazole linkers in ZIF-8 with 2-mercaptoimidazole, forming the intermediate compound ZIF-8=S, which was reacted with AgNO 3 to yield the ZIF-8=S-Ag + composite for iodine uptake. Despite possessing the lowest BET surface area of the derivatives, the Ag-functionalized material demonstrated superior I 2 adsorption in terms of both maximum capacity (550 g I 2 /mol) and rapid kinetics (50% loading achieved in 5 hrs, saturation in 50 hrs) compared to our pristine ZIF-8, which reached 450 g I 2 /mol after 150 hours and 50% loading in 25 hours. This improvement is attributed to the presence of the Ag + ions, which provide a strong chemical driving force to form stable Ag-I species. In conclusion, the results of this study contribute to a broader understanding of the strategies that can be employed to engineer adsorbents with robust iodine uptake behavior.

36 MATERIALS SCIENCE↗

Materials Data on AgI by Materials Project

AgI is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent I1- atoms to form corner-sharing AgI4 tetrahedra. There are three shorter (2.87 Å) and one longer (2.89 Å) Ag–I bond lengths. I1- is bonded to four equivalent Ag1+ atoms to form corner-sharing IAg4 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on AgI by Materials Project

AgI is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag1+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Ag–I bond lengths are 3.34 Å. I1- is bonded in a body-centered cubic geometry to eight equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on AgI by Materials Project

AgI is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent I1- atoms to form a mixture of edge and corner-sharing AgI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–I bond lengths are 3.08 Å. I1- is bonded to six equivalent Ag1+ atoms to form a mixture of edge and corner-sharing IAg6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

Materials Data on AgI by Materials Project

AgI is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent I1- atoms to form corner-sharing AgI4 tetrahedra. All Ag–I bond lengths are 2.88 Å. I1- is bonded to four equivalent Ag1+ atoms to form corner-sharing IAg4 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on YAg by Materials Project

YAg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Y–Ag bond lengths are 3.16 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Y atoms.

36 MATERIALS SCIENCE↗

Materials Data on AgI2 by Materials Project

AgI2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one AgI2 sheet oriented in the (0, 0, 1) direction. Ag2+ is bonded to four equivalent I1- atoms to form corner-sharing AgI4 tetrahedra. All Ag–I bond lengths are 2.78 Å. I1- is bonded in a water-like geometry to two equivalent Ag2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on AgI by Materials Project

AgI is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one AgI sheet oriented in the (0, 0, 1) direction. Ag1+ is bonded to four equivalent I1- atoms to form a mixture of edge and corner-sharing AgI4 tetrahedra. All Ag–I bond lengths are 2.92 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on AgI by Materials Project

AgI is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent I1- atoms to form a mixture of edge and corner-sharing AgI6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Ag–I bond distances ranging from 2.98–3.21 Å. I1- is bonded to six equivalent Ag1+ atoms to form a mixture of edge and corner-sharing IAg6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°.

36 MATERIALS SCIENCE↗

Materials Data on AgI by Materials Project

AgI is Moissanite-4H structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five I1- atoms to form distorted AgI5 trigonal bipyramids that share corners with three equivalent AgI4 tetrahedra, corners with eight equivalent AgI5 trigonal bipyramids, and edges with three equivalent AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.81–3.80 Å. In the second Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 tetrahedra that share corners with six equivalent AgI4 tetrahedra, corners with three equivalent AgI5 trigonal bipyramids, and edges with three equivalent AgI5 trigonal bipyramids. There are three shorter (2.85 Å) and one longer (3.12 Å) Ag–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second I1- site, I1- is bonded to four Ag1+ atoms to form corner-sharing IAg4 trigonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on AgI by Materials Project

AgI is Zincblende, Sphalerite structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent I1- atoms to form corner-sharing AgI4 tetrahedra. All Ag–I bond lengths are 2.88 Å. I1- is bonded to four equivalent Ag1+ atoms to form corner-sharing IAg4 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on YAg2 by Materials Project

Ag2Y crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a distorted q6 geometry to ten equivalent Ag atoms. There are two shorter (3.06 Å) and eight longer (3.09 Å) Y–Ag bond lengths. Ag is bonded in a 10-coordinate geometry to five equivalent Y atoms.

36 MATERIALS SCIENCE↗

Materials Data on YAg3 by Materials Project

YAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (3.01 Å) and six longer (3.48 Å) Y–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Y and four equivalent Ag atoms to form a mixture of distorted edge, face, and corner-sharing AgY4Ag4 tetrahedra. All Ag–Ag bond lengths are 3.01 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Y and eight equivalent Ag atoms.

36 MATERIALS SCIENCE↗