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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Operando NRIXS and XAFS Investigation of Segregation Phenomena in Fe-Cu and Fe-Ag Nanoparticle Catalysts during CO 2 Electroreduction

Operando nuclear resonant inelastic X-ray scattering (NRIXS) and X-ray absorption fine-structure spectroscopy (XAFS) measurements were used to gain insight into the structure and surface composition of FeCu and FeAg nanoparticles (NPs) during the electrochemical CO 2 reduction (CO 2 RR) and to extract correlations with their catalytic activity and selectivity. The formation of a core–shell structure during CO 2 RR for FeAg NPs was inferred from the analysis of the operando NRIXS data (phonon density of states, PDOS) and XAFS measurements. Electrochemical analysis of the FeAg NPs revealed a faradaic selectivity of 36 % for CO in 0.1 M KHCO 3 at -1.1 V vs. RHE, similar to that of pure Ag NPs. In contrast, a predominant selectivity towards H 2 evolution is obtained in the case of the FeCu NPs, analogous to the results obtained for pure Fe NPs, although small Cu NPs have also been shown to favor H 2 production.

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

Materials Data on Ca4Al11Si13(AgO16)3 by Materials Project

Ca4Al11Si13(AgO16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.49 Å. In the second Ca2+ site, Ca2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.51 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.97 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.68 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.18–2.48 Å. In the second 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 2.27–3.02 Å. In the third 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 2.29–3.10 Å. There are eleven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.82 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.83 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.83 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.84 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.83 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.83 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.82 Å. There are thirteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.67 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ag1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Ag1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Ag1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Ag1+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Ag1+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlAg3S2 by Materials Project

Ag3TlS2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.43 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent Tl1+ and three equivalent S2- atoms. There are one shorter (3.35 Å) and one longer (3.37 Å) Ag–Tl bond lengths. There are two shorter (2.53 Å) and one longer (2.69 Å) Ag–S bond lengths. Tl1+ is bonded in a 2-coordinate geometry to four equivalent Ag1+ and four equivalent S2- atoms. There are two shorter (3.09 Å) and two longer (3.43 Å) Tl–S bond lengths. S2- is bonded in a 4-coordinate geometry to four Ag1+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAg2(AsSe2)3 by Materials Project

RbAg2(AsSe2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.60–4.01 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to one Ag1+ and six Se2- atoms. The Ag–Ag bond length is 2.98 Å. There are a spread of Ag–Se bond distances ranging from 2.60–3.69 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.61–3.40 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.39–2.48 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.40–2.47 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.40–2.48 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ag1+, and two As3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, two Ag1+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ag1+, and two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+, one Ag1+, and two As3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+, three Ag1+, and one As3+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, two Ag1+, and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2SnBiSe4 by Materials Project

Ag2SnBiSe4 is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with three equivalent AgSe6 octahedra, corners with three equivalent SnSe6 octahedra, edges with three equivalent SnSe6 octahedra, and edges with nine AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.77 Å) and three longer (2.99 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with three equivalent AgSe6 octahedra, corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with nine AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.75 Å) and three longer (3.02 Å) Ag–Se bond lengths. Sn3+ is bonded to six Se2- atoms to form SnSe6 octahedra that share corners with three equivalent AgSe6 octahedra, corners with three equivalent BiSe6 octahedra, edges with three equivalent AgSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent SnSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are three shorter (2.86 Å) and three longer (3.11 Å) Sn–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent AgSe6 octahedra, corners with three equivalent SnSe6 octahedra, edges with three equivalent AgSe6 octahedra, edges with three equivalent SnSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.94 Å) and three longer (3.01 Å) Bi–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Ag1+ atoms to form SeAg6 octahedra that share corners with six SeAg3Bi3 octahedra and edges with twelve SeAg6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the second Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third Se2- site, Se2- is bonded to three equivalent Sn3+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeSn3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fourth Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Sn3+ atoms to form a mixture of edge and corner-sharing SeAg3Sn3 octahedra. The corner-sharing octahedral tilt angles are 6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3SI by Materials Project

Ag3SI crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Ag–S bond lengths. There are one shorter (3.02 Å) and one longer (3.24 Å) Ag–I bond lengths. S2- is bonded in a 6-coordinate geometry to six equivalent Ag1+ atoms. I1- is bonded in a 3-coordinate geometry to six equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3AgO8 by Materials Project

Ta3AgO8 is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.35 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Ta–O bond distances ranging from 1.87–2.38 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgIO3 by Materials Project

AgIO3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgIO3 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded to three equivalent Ag1+ and one I5+ atom to form a mixture of distorted edge and corner-sharing OAg3I tetrahedra. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Mo(I2O7)2 by Materials Project

MoAg2(O7I2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mo6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.23 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.43–2.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ag1+, and one I5+ atom. The O–I bond length is 1.96 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent I5+ atoms. There are one shorter (1.86 Å) and one longer (2.37 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.47 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one I5+ atom. The O–I bond length is 1.88 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.82 Å. 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 4-coordinate geometry to two equivalent Ag1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.70 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to five O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3SI by Materials Project

Ag3SI is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent S2- and four equivalent I1- atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) Ag–S bond lengths. There are a spread of Ag–I bond distances ranging from 3.28–3.63 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. Both Ag–S bond lengths are 2.61 Å. There are one shorter (2.98 Å) and one longer (3.13 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent S2- and three equivalent I1- atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) Ag–S bond lengths. There are a spread of Ag–I bond distances ranging from 2.98–3.64 Å. S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. I1- is bonded in a 9-coordinate geometry to nine Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

In Situ ATR–SEIRAS of Carbon Dioxide Reduction at a Plasmonic Silver Cathode

Illumination of a voltage-biased plasmonic Ag cathode during CO 2 reduction results in a suppression of the H 2 evolution reaction while enhancing CO 2 reduction. This effect has been shown to be photonic rather than thermal, but the exact plasmonic mechanism is unknown. Here in this paper, we conduct an in situ ATR–SEIRAS (attenuated total reflectance–surface-enhanced infrared absorption spectroscopy) study of a sputtered thin film Ag cathode on a Ge ATR crystal in CO 2 -saturated 0.1 M KHCO 3 over a range of potentials under both dark and illuminated (365 nm, 125 mW cm –2 ) conditions to elucidate the nature of this plasmonic enhancement. We find that the onset potential of CO 2 reduction to adsorbed CO on the Ag surface is -0.25 V RHE and is identical in the light and the dark. As the production of gaseous CO is detected in the light near this onset potential but is not observed in the dark until -0.5 V RHE , we conclude that the light must be assisting the desorption of CO from the surface. Furthermore, the HCO 3 – wavenumber and peak area increase immediately upon illumination, precluding a thermal effect. We propose that the enhanced local electric field that results from the localized surface plasmon resonance (LSPR) is strengthening the HCO 3 – bond, further increasing the local pH. This would account for the decrease in H 2 formation and increase the CO 2 reduction products in the light.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2006

A Preliminary Analysis of Calcifying Particles in the Serum and Prostates of Patients with Prostatic Inflammation

Chronic diseases of the prostate such as benign prostatic hyperplasia (BPH) & chronic pelvic pain syndrome (CPPS) have associated findings of chronic inflammation, despite a lack of causal relationship. Numerous attempts to define an infectious agent responsible for the clinical findings have been inconsistent. The possibility of an infectious agent, that has not been uncovered with routine culturing methods, forms the basis for this study. Serum from 940 healthy Finnish men were compared with serum from 40 Crohn's, 40 path dx prostatitis, & 40 with path dx carcinoma, using an enzyme-linked immunosorbant assay (ELISA), to detect antigens specific to Nanobacteria(NB) utilizing monoclonal antibodies (Ab) 5/3 and 8D10. This ELISA has not been validated for detecting NB-associated with clinical prostatic disease, yet cross-reactivity with other bacterial species is low. Immunohistochemistry was performed on de-paraffinized prostatic tissue slides, de-calcified with EDTA and stained with the DAKO Catalyzed Signal Amplification kit, employing 8D10 as the primary (target/antigen-detecting) Ab. The mean (plus or minus SD) & median concentrations of NB antigen (U/50 L) were 379.59 (plus or minus 219.28) & 640.00 for patients with prostatitis (BPH) vs 3.31 (plus or minus 3.55) & 2.94 for prostate adenocarcinoma, 1.88 (plus or minus 2.94) & 0.80 for Crohn's disease, & 7.43 (plus or minus 25.57) & 0.00 for patients with no clinical prostatic disease. Unpaired t-tests revealed statistically significant differences between the prostatitis (BPH) sera & each of the other groups with p less than 0.005, but no differences between the other groups themselves. Preliminary studies with immunohistochemistry & 3-D confocal microscopy reveal 16/24 tissue sections + for NB Ag in BPH vs. only 2/22 tissue sections with prostate cancer. The preliminary findings of this serum screening study suggest that NB antigen may be commonly found in the serum of patients with the pathological diagnosis of prostatitis. Preliminary immunohistologic studies, suggest that NB may be found within the gland itself at a higher rate in patients with BPH relative to patients with adenocarcinoma, however confirmatory studies with a more specific ELISA technique, primary cultures, & with larger numbers of patients in a prospective design are required to determine if 1) NB are a causative organism for clinical hyperplastic and inflammatory disease, & if 2) serological testing can be used to discriminate patients with nanobacterial-associated prostatic disease.

Jones, Jeffrey A.↗
DOE OSTI2021

Physical Properties of Candidate X-ray Detector Material Rb 4 Ag 2 BiBr 9

Recently, metal halide perovskites have emerged as promising semiconductor candidates for sensitive X-ray photon detection due to their suitable band gap energies, excellent charge transport properties, and low material cost afforded by their low-temperature solution-processing preparation. Furthermore, we report an improved methodology for single crystal growth and thermal and electrical properties of a two-dimensional (2D) layered halide material Rb 4 Ag 2 BiBr 9 , which has been identified as a potential candidate for X-ray radiation detection applications. The measured heat capacity for Rb 4 Ag 2 BiBr 9 implies that there are no structural phase transitions upon cooling. Temperature dependence of thermal transport measurements further suggests remarkably low thermal conductivities of Rb 4 Ag 2 BiBr 9 that are comparable to the lowest reported in literature. The bulk crystal resistivity is determined to be 2.59 × 10 9 Ω·cm from the current–voltage (I–V) curve. Density of trap states is estimated to be ~10 10 cm –3 using the space-charge-limited-current measurements. The fabricated Rb 4 Ag 2 BiBr 9 -based X-ray detector shows good operational stability with no apparent current drift, which may be ascribed to the 2D crystal structure of Rb 4 Ag 2 BiBr 9 . Finally, by varying the X-ray tube current to change the corresponding dose rate, the Rb4Ag2BiBr9 X-ray detector sensitivity is determined to be 222.03 μC Gy –1 cm –2 (at an electric field of E = 24 V/mm).

36 MATERIALS SCIENCE↗
DOE OSTI2023

Cascade Reaction of Ethanol to Butadiene over Ag-Promoted, Silica- or Zeolite-Supported Ta, Y, Pr, or La Oxide Catalysts

Ethanol converts to 1,3-butadiene in the presence of suitable multifunctional catalysts. In this work, Lewis acid cations Ta, Y, Pr, and La were dispersed on amorphous silica or beta zeolite, and after physically mixing with silica-supported Ag nanoparticles, were tested in the cascade reaction of ethanol to butadiene at 573 K. The Lewis acid catalysts were characterized by X-ray fluorescence, N 2 physisorption, scanning transmission electron microscopy (STEM), X-ray diffraction, diffuse reflectance (DR) UV-Vis and X-ray photoelectron spectroscopy. High-resolution STEM images confirmed the small oxide cluster size on the silica support. Results from DR UV-Vis spectroscopy showed zeolite-supported Ta and Pr catalysts had a smaller metal oxide cluster size, relative to their SiO 2 counterparts. X-ray photoelectron spectroscopy confirmed the oxidation state of the cations supported on the zeolite remained the same as that of their SiO 2 -supported analogues. The selectivity of the C 4 coupling products toward butadiene relative to butanol correlated with acid strength of the Lewis acid cations, as evaluated by the 2-propanol decomposition reaction to propene and acetone, with Ta being the most selective. In conclusion, the rate of C-C coupling over the zeolite-supported cations was enhanced by an order of magnitude compared to those cations supported on amorphous SiO 2 .

C-C bond formation↗
DOE OSTI2020

Materials Data on Ag4Sn2(HgSe3)3 by Materials Project

Ag4Sn2(HgSe3)3 is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two SnSe4 tetrahedra, corners with three AgSe4 tetrahedra, and corners with seven HgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.61–2.71 Å. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with three AgSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five HgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.61–2.78 Å. In the third Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with three HgSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.66–2.69 Å. In the fourth Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with three HgSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.66–2.69 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two SnSe4 tetrahedra, corners with four HgSe4 tetrahedra, and corners with six AgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.62–2.81 Å. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two SnSe4 tetrahedra, corners with four HgSe4 tetrahedra, and corners with six AgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.62–2.81 Å. In the third Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two HgSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with six AgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.63–2.96 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra, corners with five HgSe4 tetrahedra, and corners with six AgSe4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.71 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra, corners with three HgSe4 tetrahedra, and corners with eight AgSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.57–2.74 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the second Se2- site, Se2- is bonded to one Ag1+, one Hg2+, and two Sn4+ atoms to form corner-sharing SeAgSn2Hg tetrahedra. In the third Se2- site, Se2- is bonded to one Ag1+, two Hg2+, and one Sn4+ atom to form corner-sharing SeAgSnHg2 tetrahedra. In the fourth Se2- site, Se2- is bonded to one Ag1+ and three Hg2+ atoms to form corner-sharing SeAgHg3 tetrahedra. In the fifth Se2- site, Se2- is bonded to two Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra. In the sixth Se2- site, Se2- is bonded to two Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra. In the seventh Se2- site, Se2- is bonded to two Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra. In the eighth Se2- site, Se2- is bonded to two Ag1+ and two Hg2+ atoms to form corner-sharing SeAg2Hg2 tetrahedra. In the ninth Se2- site, Se2- is bonded to two Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ag2(GeO4)3 by Materials Project

Ca3Ag2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.55 Å) Ca–O bond lengths. Ag3+ is bonded to six equivalent O2- atoms to form AgO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ag–O bond lengths are 2.21 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ag3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AgF5 by Materials Project

Li2AgF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of distorted edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.84–2.01 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with two equivalent LiF5 trigonal bipyramids, corners with two equivalent LiF4 trigonal pyramids, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Li–F bond distances ranging from 1.89–2.37 Å. Ag3+ is bonded in a square co-planar geometry to four F1- atoms. There is three shorter (1.97 Å) and one longer (1.98 Å) Ag–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three Li1+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Ag3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Ag3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeAgTe2 by Materials Project

FeAgTe2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to two equivalent Ag1+ and four Te2- atoms. Both Fe–Ag bond lengths are 2.78 Å. There are a spread of Fe–Te bond distances ranging from 2.57–2.77 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Fe–Te bond distances ranging from 2.54–3.04 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Te2- atoms to form a mixture of distorted corner and edge-sharing AgTe6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ag–Te bond distances ranging from 2.85–3.08 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent Fe3+ and three equivalent Te2- atoms. There are one shorter (2.70 Å) and two longer (2.76 Å) Ag–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ag1+ atom. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to three Fe3+ and two equivalent Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two Fe3+ and three equivalent Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗