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At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on InPd5Se by Materials Project

Pd5InSe crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent In atoms to form PdIn4Pd8 cuboctahedra that share corners with four equivalent PdIn4Pd8 cuboctahedra, faces with four equivalent PdIn4Pd8 cuboctahedra, and faces with four equivalent InPd12 cuboctahedra. All Pd–Pd bond lengths are 2.86 Å. All Pd–In bond lengths are 2.90 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pd, two equivalent In, and two equivalent Se atoms. Both Pd–In bond lengths are 2.86 Å. Both Pd–Se bond lengths are 2.57 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share corners with four equivalent InPd12 cuboctahedra, faces with four equivalent PdIn4Pd8 cuboctahedra, and faces with four equivalent InPd12 cuboctahedra. Se is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgPd5Se by Materials Project

Pd5HgSe crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Hg atoms to form PdHg4Pd8 cuboctahedra that share corners with four equivalent PdHg4Pd8 cuboctahedra, faces with four equivalent PdHg4Pd8 cuboctahedra, and faces with four equivalent HgPd12 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Hg bond lengths are 2.89 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Pd, two equivalent Hg, and two equivalent Se atoms. Both Pd–Hg bond lengths are 2.90 Å. Both Pd–Se bond lengths are 2.55 Å. Hg is bonded to twelve Pd atoms to form HgPd12 cuboctahedra that share corners with four equivalent HgPd12 cuboctahedra, faces with four equivalent PdHg4Pd8 cuboctahedra, and faces with four equivalent HgPd12 cuboctahedra. Se is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Oxophilicity Drives Oxygen Transfer at a Palladium–Silver Interface for Increased CO Oxidation Activity

A single-layer AgO x phase grown on Ag(111) efficiently transfers oxygen to Pd domains at room temperature, rendering the Pd-decorated surface highly reactive toward CO oxidation. Here, oxygen transfer from AgO x to Pd and the surface reactivity toward CO were investigated as a function of the Pd coverage using X-ray photoelectron spectroscopy, surface infrared spectroscopy of adsorbed CO, temperature-programmed reaction spectroscopy, and density functional theory (DFT) calculations. Our results show that all of the oxygen from the AgO x layer (~0.375 monolayer) migrates to the surface of Pd during formation of a nearly complete Pd bilayer at 300 K and that the oxygen coverages generated on Pd increase as the Pd cluster size decreases, reaching values that exceed the oxygen concentration in the AgO x layer by as much as a factor of 2. Experimental measurements and DFT calculations show that preferential binding of oxygen on the edges of the Pd clusters enhances the oxygen coverage on Pd clusters of decreasing size and produces a heterogeneous spatial distribution of oxygen. CO adsorbs in high coverages at 100 K by binding on both the terraces and O-rich edges of the Pd clusters. During subsequent heating, oxidation of the adsorbed CO consumes nearly all of the oxygen that transferred from AgO x to the Pd domains; in contrast, the pure AgO x layer exhibits limited reactivity toward CO adsorbed at 100 K. These results demonstrate that differences in oxophilicity drive facile oxygen transfer from Ag to the edges of Pd nanoclusters and thereby give rise to an efficient pathway for CO oxidation on bimetallic PdAg surfaces. The cooperation between the Pd and Ag domains results in near-interfacial chemistry that may be broadly important in catalysis by bimetallic alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Dynamic Evolution of Palladium Single Atoms on Anatase Titania Support Determines the Reverse Water–Gas Shift Activity

Research interest in single-atom catalysts (SACs) has been continuously rising. However, the lack of understanding of the dynamic behaviors of SACs during applications hinder catalyst development and mechanistic understanding. Herein, we report on the evolution of active sites over Pd/TiO 2 -anatase SAC (Pd 1 /TiO 2 ) in the reverse water-gas shift (rWGS) reaction. Combining kinetics, in-situ characterization, and theory, we show that at T ≥ 350 °C, the reduction of TiO 2 by H 2 alters the coordination environment of Pd, creating Pd sites with partially cleaved Pd-O interfacial bonds and a unique electronic structure that exhibit high intrinsic rWGS activity through the carboxyl pathway. The activation by H 2 is accompanied by the partial sintering of single Pd atoms (Pd 1 ) into disordered, flat, ~1 nm diameter clusters (Pd n ). The highly active Pd sites in the new coordination environment under H 2 are eliminated by oxidation, which, when performed at high temperature, also re-disperses Pd n and facilitates the reduction of TiO 2 . In contrast, Pd 1 sinters into crystalline, ~5 nm particles (Pd NP ) during CO treatment, deactivating Pd 1 /TiO 2 . During the rWGS reaction, the two Pd evolution pathways co-exist. The activation by H 2 dominates, leading to the increasing rate with time-on-stream, and steady-state Pd active sites similar with the ones formed under H 2 . Finally, this work demonstrates how the coordination environment and nuclearity of metal sites on a SAC evolve during catalysis and pre-treatments, and how their activity is modulated by these behaviors. These insights on SAC dynamics and structure-function relationship are valuable to mechanistic understanding and catalyst design.

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

Materials Data on NbPd3 by Materials Project

NbPd3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Pd atoms to form NbPd12 cuboctahedra that share corners with four equivalent NbPd12 cuboctahedra, corners with eight equivalent PdNb4Pd8 cuboctahedra, edges with eight equivalent NbPd12 cuboctahedra, edges with sixteen equivalent PdNb4Pd8 cuboctahedra, faces with four equivalent NbPd12 cuboctahedra, and faces with fourteen PdNb4Pd8 cuboctahedra. There are four shorter (2.79 Å) and eight longer (2.83 Å) Nb–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Nb and eight equivalent Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with four equivalent PdNb4Pd8 cuboctahedra, corners with eight equivalent NbPd12 cuboctahedra, edges with twenty-four PdNb4Pd8 cuboctahedra, faces with six equivalent NbPd12 cuboctahedra, and faces with twelve PdNb4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.83 Å. In the second Pd site, Pd is bonded to four equivalent Nb and eight Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with twelve equivalent PdNb4Pd8 cuboctahedra, edges with eight equivalent NbPd12 cuboctahedra, edges with sixteen PdNb4Pd8 cuboctahedra, faces with four equivalent NbPd12 cuboctahedra, and faces with fourteen PdNb4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPd5 by Materials Project

CaPd5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca is bonded in a distorted hexagonal planar geometry to eighteen Pd atoms. There are six shorter (3.09 Å) and twelve longer (3.49 Å) Ca–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Ca and six equivalent Pd atoms. All Pd–Pd bond lengths are 2.73 Å. In the second Pd site, Pd is bonded to four equivalent Ca and eight Pd atoms to form a mixture of face, edge, and corner-sharing PdCa4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrPd5 by Materials Project

Pd5Sr crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sr is bonded in a distorted hexagonal planar geometry to eighteen Pd atoms. There are six shorter (3.15 Å) and twelve longer (3.53 Å) Sr–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Sr and six equivalent Pd atoms. All Pd–Pd bond lengths are 2.73 Å. In the second Pd site, Pd is bonded to four equivalent Sr and eight Pd atoms to form a mixture of corner, edge, and face-sharing PdSr4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YB2Pd7 by Materials Project

YPd7B2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded to twelve equivalent Pd atoms to form YPd12 cuboctahedra that share corners with twelve equivalent YPd12 cuboctahedra, faces with six equivalent PdPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Y–Pd bond lengths are 3.00 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to two equivalent Y, two equivalent Pd, and two equivalent B atoms. Both Pd–Pd bond lengths are 3.00 Å. Both Pd–B bond lengths are 2.12 Å. In the second Pd site, Pd is bonded to twelve equivalent Pd atoms to form PdPd12 cuboctahedra that share corners with twelve equivalent PdPd12 cuboctahedra, faces with six equivalent YPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra, faces with four equivalent YPd12 cuboctahedra, and faces with four equivalent PdPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al21Pd8 by Materials Project

Al21Pd8 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Pd–Al bond distances ranging from 2.58–2.76 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Pd–Al bond distances ranging from 2.55–3.10 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Pd atoms to form distorted corner-sharing AlPd4 tetrahedra. In the second Al site, Al is bonded in a 3-coordinate geometry to three Pd atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to four Pd atoms. In the fourth Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the fifth Al site, Al is bonded to four Pd atoms to form a mixture of distorted corner and edge-sharing AlPd4 tetrahedra. In the sixth Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Si3Pd4 by Materials Project

Ca4Pd4Si3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to five Pd and five Si atoms. There are a spread of Ca–Pd bond distances ranging from 2.97–3.10 Å. There are a spread of Ca–Si bond distances ranging from 3.00–3.48 Å. In the second Ca site, Ca is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Ca–Pd bond distances ranging from 2.99–3.36 Å. There are a spread of Ca–Si bond distances ranging from 3.03–3.36 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three equivalent Si atoms. There are one shorter (2.47 Å) and two longer (2.49 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.53–2.59 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Ca and four Pd atoms. In the second Si site, Si is bonded in a 12-coordinate geometry to eight Ca and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(GePd)4 by Materials Project

La3Pd4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight Pd and six Ge atoms. There are a spread of La–Pd bond distances ranging from 3.33–3.41 Å. There are two shorter (3.28 Å) and four longer (3.30 Å) La–Ge bond lengths. In the second La site, La is bonded to four equivalent Pd and eight equivalent Ge atoms to form a mixture of face and edge-sharing LaGe8Pd4 cuboctahedra. All La–Pd bond lengths are 3.25 Å. All La–Ge bond lengths are 3.32 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to six La and three Ge atoms. There are two shorter (2.52 Å) and one longer (2.53 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. There are two shorter (2.52 Å) and two longer (2.60 Å) Pd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to six La, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSiPd by Materials Project

PrPdSi crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to five Pd and seven Si atoms to form a mixture of distorted edge and face-sharing PrSi7Pd5 cuboctahedra. There are a spread of Pr–Pd bond distances ranging from 3.08–3.49 Å. There are a spread of Pr–Si bond distances ranging from 3.16–3.37 Å. In the second Pr site, Pr is bonded in a 9-coordinate geometry to one Pr, seven Pd, and five Si atoms. The Pr–Pr bond length is 3.53 Å. There are a spread of Pr–Pd bond distances ranging from 3.02–3.47 Å. There are a spread of Pr–Si bond distances ranging from 3.07–3.49 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to six Pr and three equivalent Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.58 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.47–2.58 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to six Pr, two equivalent Pd, and one Si atom. The Si–Si bond length is 2.38 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to six Pr and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3Pd10 by Materials Project

Pd10Te3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to six equivalent Pd and one Te atom. There are three shorter (2.74 Å) and three longer (2.76 Å) Pd–Pd bond lengths. The Pd–Te bond length is 2.54 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to four equivalent Pd and two equivalent Te atoms. Both Pd–Te bond lengths are 2.68 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a tetrahedral geometry to four equivalent Pd atoms. In the second Te site, Te is bonded in a 12-coordinate geometry to six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPd5 by Materials Project

LaPd5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a distorted hexagonal planar geometry to eighteen Pd atoms. There are six shorter (3.12 Å) and twelve longer (3.52 Å) La–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent La and eight Pd atoms to form a mixture of edge, face, and corner-sharing PdLa4Pd8 cuboctahedra. There are four shorter (2.70 Å) and four longer (2.74 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent La and nine Pd atoms. All Pd–Pd bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPd3 by Materials Project

Pd3Ta is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Pd atoms to form TaPd12 cuboctahedra that share corners with four equivalent TaPd12 cuboctahedra, edges with eight equivalent TaPd12 cuboctahedra, edges with sixteen equivalent PdTa4Pd8 cuboctahedra, faces with four equivalent TaPd12 cuboctahedra, and faces with eight equivalent PdTa4Pd8 cuboctahedra. There are four shorter (2.78 Å) and eight longer (2.82 Å) Ta–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Ta and eight equivalent Pd atoms. All Pd–Pd bond lengths are 2.82 Å. In the second Pd site, Pd is bonded to four equivalent Ta and eight Pd atoms to form distorted PdTa4Pd8 cuboctahedra that share corners with twelve equivalent PdTa4Pd8 cuboctahedra, edges with eight equivalent TaPd12 cuboctahedra, edges with eight equivalent PdTa4Pd8 cuboctahedra, faces with four equivalent TaPd12 cuboctahedra, and faces with ten equivalent PdTa4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UPd3 by Materials Project

UPd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to twelve Pd atoms to form UPd12 cuboctahedra that share corners with six equivalent UPd12 cuboctahedra, edges with twelve equivalent PdU4Pd8 cuboctahedra, faces with six equivalent PdU4Pd8 cuboctahedra, and faces with eight UPd12 cuboctahedra. There are six shorter (2.92 Å) and six longer (2.98 Å) U–Pd bond lengths. In the second U site, U is bonded to twelve Pd atoms to form UPd12 cuboctahedra that share corners with twelve equivalent UPd12 cuboctahedra, edges with twelve equivalent PdU4Pd8 cuboctahedra, faces with six equivalent UPd12 cuboctahedra, and faces with six equivalent PdU4Pd8 cuboctahedra. There are six shorter (2.92 Å) and six longer (2.96 Å) U–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four U and eight Pd atoms to form distorted PdU4Pd8 cuboctahedra that share corners with twelve equivalent PdU4Pd8 cuboctahedra, edges with eight UPd12 cuboctahedra, edges with eight equivalent PdU4Pd8 cuboctahedra, faces with four UPd12 cuboctahedra, and faces with four equivalent PdU4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.86–2.98 Å. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four U and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSi2Pd3 by Materials Project

NaPd3Si2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are four shorter (3.11 Å) and two longer (3.29 Å) Na–Pd bond lengths. There are a spread of Na–Si bond distances ranging from 3.16–3.36 Å. In the second Na site, Na is bonded in a 10-coordinate geometry to eight Pd and four Si atoms. There are a spread of Na–Pd bond distances ranging from 3.14–3.36 Å. There are two shorter (3.18 Å) and two longer (3.43 Å) Na–Si bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to two Na and four Si atoms. There are a spread of Pd–Si bond distances ranging from 2.42–2.56 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to three Na and four Si atoms. There are two shorter (2.46 Å) and two longer (2.56 Å) Pd–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two Na, six Pd, and one Si atom. The Si–Si bond length is 2.61 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to three Na, six Pd, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThPd3 by Materials Project

ThPd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to twelve Pd atoms to form ThPd12 cuboctahedra that share corners with six equivalent ThPd12 cuboctahedra, edges with twelve equivalent PdTh4Pd8 cuboctahedra, faces with six equivalent PdTh4Pd8 cuboctahedra, and faces with eight ThPd12 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.06 Å) Th–Pd bond lengths. In the second Th site, Th is bonded to twelve Pd atoms to form ThPd12 cuboctahedra that share corners with twelve equivalent ThPd12 cuboctahedra, edges with twelve equivalent PdTh4Pd8 cuboctahedra, faces with six equivalent ThPd12 cuboctahedra, and faces with six equivalent PdTh4Pd8 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.02 Å) Th–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four Th and eight Pd atoms to form distorted PdTh4Pd8 cuboctahedra that share corners with twelve equivalent PdTh4Pd8 cuboctahedra, edges with eight ThPd12 cuboctahedra, edges with eight equivalent PdTh4Pd8 cuboctahedra, faces with four ThPd12 cuboctahedra, and faces with four equivalent PdTh4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–3.08 Å. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four Th and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗