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All sources NASA NTRS DOE OSTI

NASA NTRS1988

High temperature regenerative H.sub.2 S sorbents

Efficient, regenerable sorbents for removal of H.sub.2 S from high temperature gas streams comprise porous, high surface area particles. A first class of sorbents comprise a thin film of binary oxides that form a eutectic at the temperature of the gas stream coated onto a porous, high surface area refractory support. The binary oxides are a mixture of a Group VB or VIB metal oxide with a Group IB, IIB or VIII metal oxide such as a film of V-Zn-O, V-Cu-O, Cu-Mo-O, Zn-Mo-O or Fe-Mo-O coated on an alumina support. A second class of sorbents consist of particles of unsupported mixed oxides in the form of highly dispersed solid solutions of solid compounds characterized by small crystallite size, high porosity and relatively high surface area. The mixed oxide sorbents contain one Group IB, IIB or VIIB metal oxide such as copper, zinc or manganese and one or more oxides of Groups IIIA, VIB or VII such as aluminum, iron or molybdenum. The presence of iron or aluminum maintains the Group IB, IIB or VIIB metal in its oxidized state. Presence of molybdenum results in eutectic formation at sulfidation temperature and improves the efficiency of the sorbent.

Flytani-Stephanopoulos, Maria↗

NASA NTRS1993

Hot gas, regenerative, supported H.sub.2 S sorbents

Efficient, regenerable sorbents for removal of H.sub.2 S from moderately high temperature (usually 200.degree. C.-550.degree.C.) gas streams comprise a porous, high surface area aluminosilicate support, suitably a zeolite, and most preferably a sodium deficient zeolite containing 1 to 20 weight percent of binary metal oxides. The binary oxides are a mixture of a Group VB or VIB metal oxide with a Group IB, IIB or VIII metal oxide such as V-Zn-O, V-Cu-O, Cu-Mo-O, Zn-Mo-O or Fe-Mo-O contained in the support. The sorbent effectively removes H.sub.2 S from the host gas stream in high efficiency and can be repetitively regenerated at least 10 times without loss of activity.

Voecks, Gerald E.↗

DOE OSTI2020

Materials Data on CuMoO4 by Materials Project

CuMoO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.13 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.11 Å. In the third Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.18 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cu–O bond distances ranging from 1.93–2.63 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cu–O bond distances ranging from 1.92–2.62 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mo6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mo6+ and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mo6+ and three Cu2+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mo6+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cu3Mo2O9 by Materials Project

Cu3Mo2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–56°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five MoO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.60 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four MoO4 tetrahedra and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.20 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MoO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cu–O bond distances ranging from 1.87–2.31 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cu3Mo2O9 by Materials Project

Cu3Mo2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–57°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four MoO4 tetrahedra and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.19 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five MoO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.59 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MoO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cu–O bond distances ranging from 1.87–2.26 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cu4Mo5O17 by Materials Project

Cu4Mo5O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mo6+ sites. In the first 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 1.76–2.32 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 1.75–2.52 Å. In the third 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 1.77–2.43 Å. In the fourth 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 1.74–2.50 Å. In the fifth Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent CuO4 tetrahedra, and corners with three equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–O bond distances ranging from 1.79–2.25 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one MoO6 octahedra and an edgeedge with one CuO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cu–O bond distances ranging from 1.95–2.54 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Cu–O bond distances ranging from 1.97–2.10 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with three equivalent MoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Cu–O bond distances ranging from 1.93–2.10 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.26 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Mo6+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two Cu1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo6+ and one Cu1+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ and one Cu1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mo6+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CuMo3O11 by Materials Project

(Mo3CuO10)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one Mo3CuO10 framework. In the Mo3CuO10 framework, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.23 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.30 Å. Cu is bonded in a distorted trigonal pyramidal geometry to four O atoms. There is two shorter (1.87 Å) and two longer (2.01 Å) Cu–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mo and one Cu atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mo and one Cu atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one Cu atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Mo atoms. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Mo atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CuMoO4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cu6Mo5O18 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CuMoO4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cu3(MoO5)2 by Materials Project

Cu3(MoO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent MoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu+2.67+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Cu+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+2.67+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+2.67+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.67+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cu3Mo2O9 by Materials Project

Cu3Mo2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.89 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.54 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three MoO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.40 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form distorted edge-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CuMoO4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CuMoO4 by Materials Project

CuMoO4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is four shorter (1.92 Å) and two longer (1.95 Å) Mo–O bond length. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.01 Å) and two longer (2.44 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mo6+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mo6+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗