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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on FeAg by Materials Project

FeAg is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six Ag atoms to form FeFe6Ag6 cuboctahedra that share corners with twelve FeFe6Ag6 cuboctahedra, edges with twelve FeFe6Ag6 cuboctahedra, edges with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent FeFe6Ag6 cuboctahedra, and faces with twelve AgFe6Ag6 cuboctahedra. All Fe–Fe bond lengths are 2.75 Å. All Fe–Ag bond lengths are 2.81 Å. In the second Fe site, Fe is bonded to ten equivalent Fe and six Ag atoms to form FeFe10Ag6 cuboctahedra that share corners with ten AgFe6Ag6 cuboctahedra, corners with twelve FeFe6Ag6 cuboctahedra, edges with eight AgFe6Ag6 cuboctahedra, edges with sixteen FeFe6Ag6 cuboctahedra, faces with sixteen equivalent FeFe10Ag6 cuboctahedra, and faces with eighteen AgFe6Ag6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.75–5.51 Å. All Fe–Ag bond lengths are 2.81 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded to six equivalent Fe and six equivalent Ag atoms to form AgFe6Ag6 cuboctahedra that share corners with twelve AgFe6Ag6 cuboctahedra, edges with twelve equivalent FeFe6Ag6 cuboctahedra, edges with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent AgFe6Ag6 cuboctahedra, and faces with twelve equivalent FeFe6Ag6 cuboctahedra. All Ag–Ag bond lengths are 2.75 Å. In the second Ag site, Ag is bonded to six Fe and six equivalent Ag atoms to form AgFe6Ag6 cuboctahedra that share corners with five equivalent FeFe10Ag6 cuboctahedra, corners with twelve AgFe6Ag6 cuboctahedra, edges with ten FeFe6Ag6 cuboctahedra, edges with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent AgFe6Ag6 cuboctahedra, and faces with fifteen FeFe6Ag6 cuboctahedra. All Ag–Fe bond lengths are 2.81 Å. All Ag–Ag bond lengths are 2.75 Å. In the third Ag site, Ag is bonded to six Fe and six equivalent Ag atoms to form AgFe6Ag6 cuboctahedra that share corners with five equivalent FeFe10Ag6 cuboctahedra, corners with twelve AgFe6Ag6 cuboctahedra, edges with ten FeFe6Ag6 cuboctahedra, edges with twelve AgFe6Ag6 cuboctahedra, faces with six equivalent AgFe6Ag6 cuboctahedra, and faces with fifteen FeFe6Ag6 cuboctahedra. All Ag–Ag bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeAg(SeO3)2 by Materials Project

AgFe(SeO3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.46–2.86 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+, one Ag1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Ag1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+, one Ag1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Ag1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Ag1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Ag1+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeAg(MoO4)2 by Materials Project

FeAgMo2O8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.28 Å. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. Ag1+ is bonded to six O2- atoms to form distorted edge-sharing AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.39–2.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mo6+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
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↗