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At least 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Reconstructing Oxygen-Deficient Zirconia with Ruthenium Catalyst on Atomic-Scale Interfaces toward Hydrogen Production

Downsizing a catalyst nanoparticle (NP) to a single atom (SA) has proven to be highly effective in increasing catalytic activity and decreasing the amount of catalyst required for various electrochemical reactions. However, insufficient stability of the single-atom site catalysts (SACs) is still a significant challenge for their practical application. Here, SACs firmly bound to stable metal oxide NPs are proposed to dramatically increase the electrochemical activity and stability of SA-based catalysts for hydrogen evolution reaction (HER). Starting from a Ru-infiltrated, Zr-based metal-organic framework (MOF), the tetragonal zirconium oxide (ZrO 2-x ) NPs-embedded carbon matrix is fabricated as support through facile pyrolysis. Simultaneously, Ru SAs as active sites are well dispersed on the surface of ZrO 2-x NPs due to the generation of oxygen vacancies in the tetragonal ZrO 2-x . Finally, the Ru-ZrO 2-x SAC exhibits a 4–5 times higher mass activity than commercial Pt and Ru catalysts and superior durability due to strong metal-support interaction (SMSI) between Ru atoms and ZrO 2-x substrate.

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

Materials Data on UB2Ru3 by Materials Project

URu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to two equivalent U, twelve equivalent Ru, and six equivalent B atoms. Both U–U bond lengths are 2.97 Å. All U–Ru bond lengths are 3.13 Å. All U–B bond lengths are 3.19 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent U and four equivalent B atoms. All Ru–B bond lengths are 2.18 Å. B is bonded in a 6-coordinate geometry to three equivalent U and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrRu3C by Materials Project

ZrRu3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Ru atoms to form ZrRu12 cuboctahedra that share corners with twelve equivalent ZrRu12 cuboctahedra, faces with six equivalent ZrRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All Zr–Ru bond lengths are 2.90 Å. Ru is bonded to four equivalent Zr and two equivalent C atoms to form a mixture of distorted edge, face, and corner-sharing RuZr4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–C bond lengths are 2.05 Å. C is bonded to six equivalent Ru atoms to form CRu6 octahedra that share corners with six equivalent CRu6 octahedra and faces with eight equivalent ZrRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Al3Ru by Materials Project

Sc2RuAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Sc, three equivalent Ru, and nine equivalent Al atoms. There are three shorter (3.20 Å) and one longer (3.33 Å) Sc–Sc bond lengths. All Sc–Ru bond lengths are 3.10 Å. There are three shorter (3.03 Å) and six longer (3.13 Å) Sc–Al bond lengths. Ru is bonded to six equivalent Sc and six equivalent Al atoms to form RuSc6Al6 cuboctahedra that share corners with twelve equivalent AlSc6Al4Ru2 cuboctahedra, edges with six equivalent RuSc6Al6 cuboctahedra, faces with two equivalent RuSc6Al6 cuboctahedra, and faces with eighteen equivalent AlSc6Al4Ru2 cuboctahedra. All Ru–Al bond lengths are 2.62 Å. Al is bonded to six equivalent Sc, two equivalent Ru, and four equivalent Al atoms to form distorted AlSc6Al4Ru2 cuboctahedra that share corners with four equivalent RuSc6Al6 cuboctahedra, corners with fourteen equivalent AlSc6Al4Ru2 cuboctahedra, edges with six equivalent AlSc6Al4Ru2 cuboctahedra, faces with six equivalent RuSc6Al6 cuboctahedra, and faces with twelve equivalent AlSc6Al4Ru2 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.68 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbAlRu2 by Materials Project

NbRu2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.69 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Al atoms. All Ru–Al bond lengths are 2.69 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(PRu)2 by Materials Project

ErRu2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent Ru and eight equivalent P atoms. All Er–Ru bond lengths are 3.12 Å. All Er–P bond lengths are 3.10 Å. Ru is bonded in a 12-coordinate geometry to four equivalent Er and four equivalent P atoms. All Ru–P bond lengths are 2.35 Å. P is bonded in a 9-coordinate geometry to four equivalent Er, four equivalent Ru, and one P atom. The P–P bond length is 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Ru by Materials Project

RuZn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ru is bonded to twelve Zn atoms to form RuZn12 cuboctahedra that share corners with four equivalent ZnZn8Ru4 cuboctahedra, corners with eight equivalent RuZn12 cuboctahedra, edges with four equivalent RuZn12 cuboctahedra, edges with twelve ZnZn8Ru4 cuboctahedra, faces with five equivalent RuZn12 cuboctahedra, and faces with nine ZnZn8Ru4 cuboctahedra. There are a spread of Ru–Zn bond distances ranging from 2.63–2.81 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Ru and eight Zn atoms to form distorted ZnZn8Ru4 cuboctahedra that share corners with four equivalent RuZn12 cuboctahedra, corners with eight equivalent ZnZn8Ru4 cuboctahedra, edges with four equivalent RuZn12 cuboctahedra, edges with twelve ZnZn8Ru4 cuboctahedra, faces with five equivalent RuZn12 cuboctahedra, and faces with nine ZnZn8Ru4 cuboctahedra. There are four shorter (2.68 Å) and four longer (2.76 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a distorted square co-planar geometry to four equivalent Ru and four equivalent Zn atoms. In the third Zn site, Zn is bonded to four equivalent Ru and eight Zn atoms to form ZnZn8Ru4 cuboctahedra that share corners with four equivalent ZnZn8Ru4 cuboctahedra, edges with eight equivalent RuZn12 cuboctahedra, edges with eight equivalent ZnZn8Ru4 cuboctahedra, faces with four equivalent RuZn12 cuboctahedra, and faces with twelve ZnZn8Ru4 cuboctahedra. All Zn–Zn bond lengths are 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(BRu)2 by Materials Project

CeRu2B2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to four equivalent Ru and six equivalent B atoms. All Ce–Ru bond lengths are 3.00 Å. There are two shorter (2.84 Å) and four longer (3.05 Å) Ce–B bond lengths. Ru is bonded in a 4-coordinate geometry to two equivalent Ce and four equivalent B atoms. There are two shorter (2.08 Å) and two longer (2.15 Å) Ru–B bond lengths. B is bonded in a 7-coordinate geometry to three equivalent Ce and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al6Ru by Materials Project

Al6Ru crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ru is bonded in a distorted q6 geometry to ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.52–2.65 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Ru atoms. In the second Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. In the third Al site, Al is bonded in a distorted single-bond geometry to one Ru atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmGa3Ru by Materials Project

TmRuGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to four equivalent Ru and ten Ga atoms. All Tm–Ru bond lengths are 3.20 Å. There are eight shorter (2.93 Å) and two longer (3.20 Å) Tm–Ga bond lengths. Ru is bonded to four equivalent Tm and eight equivalent Ga atoms to form distorted RuTm4Ga8 cuboctahedra that share corners with four equivalent RuTm4Ga8 cuboctahedra, edges with four equivalent GaTm6 octahedra, and faces with eight equivalent RuTm4Ga8 cuboctahedra. All Ru–Ga bond lengths are 2.66 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Tm atoms to form GaTm6 octahedra that share corners with six equivalent GaTm6 octahedra and edges with twelve equivalent RuTm4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Tm and three equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdGeRu by Materials Project

GdRuGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 9-coordinate geometry to four equivalent Ru and six equivalent Ge atoms. There are a spread of Gd–Ru bond distances ranging from 2.96–3.01 Å. There are a spread of Gd–Ge bond distances ranging from 3.07–3.26 Å. Ru is bonded in a 8-coordinate geometry to four equivalent Gd and four equivalent Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.54–2.59 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Gd and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(GeRu)2 by Materials Project

Sr(RuGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent Ru and eight equivalent Ge atoms. All Sr–Ru bond lengths are 3.39 Å. All Sr–Ge bond lengths are 3.40 Å. Ru is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.45 Å. Ge is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(GeRu)2 by Materials Project

Ca(RuGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Ru and eight equivalent Ge atoms. All Ca–Ru bond lengths are 3.30 Å. All Ca–Ge bond lengths are 3.31 Å. Ru is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.45 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuRu3C by Materials Project

PuRu3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu is bonded to twelve equivalent Ru atoms to form PuRu12 cuboctahedra that share corners with twelve equivalent PuRu12 cuboctahedra, faces with six equivalent PuRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All Pu–Ru bond lengths are 2.95 Å. Ru is bonded to four equivalent Pu and two equivalent C atoms to form a mixture of distorted edge, face, and corner-sharing RuPu4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–C bond lengths are 2.08 Å. C is bonded to six equivalent Ru atoms to form CRu6 octahedra that share corners with six equivalent CRu6 octahedra and faces with eight equivalent PuRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGeRu by Materials Project

ErRuGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 9-coordinate geometry to four equivalent Ru and six equivalent Ge atoms. There are a spread of Er–Ru bond distances ranging from 2.93–3.00 Å. There are a spread of Er–Ge bond distances ranging from 3.02–3.30 Å. Ru is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Ge atoms. There are three shorter (2.54 Å) and one longer (2.59 Å) Ru–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySiRu by Materials Project

DyRuSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to four equivalent Ru and six equivalent Si atoms. All Dy–Ru bond lengths are 2.95 Å. There are a spread of Dy–Si bond distances ranging from 3.01–3.24 Å. Ru is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Si atoms. There are a spread of Ru–Si bond distances ranging from 2.46–2.55 Å. Si is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSiRu by Materials Project

GdRuSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd is bonded in a 9-coordinate geometry to four equivalent Ru and five equivalent Si atoms. All Gd–Ru bond lengths are 3.01 Å. There are four shorter (3.12 Å) and one longer (3.31 Å) Gd–Si bond lengths. Ru is bonded in a 8-coordinate geometry to four equivalent Gd and four equivalent Si atoms. All Ru–Si bond lengths are 2.44 Å. Si is bonded in a 9-coordinate geometry to five equivalent Gd and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGeRu by Materials Project

LaRuGe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to four equivalent Ru and five equivalent Ge atoms. All La–Ru bond lengths are 3.09 Å. There are four shorter (3.21 Å) and one longer (3.58 Å) La–Ge bond lengths. Ru is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.54 Å. Ge is bonded in a 9-coordinate geometry to five equivalent La and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗