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At least 829 records · Page 46
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DOE OSTI2020

Materials Data on BiPd3 by Materials Project

Pd3Bi is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to four equivalent Pd and four equivalent Bi atoms. All Pd–Pd bond lengths are 2.86 Å. All Pd–Bi bond lengths are 2.86 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to eight equivalent Pd and six equivalent Bi atoms. All Pd–Bi bond lengths are 3.31 Å. Bi is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2Pd2Au by Materials Project

Pd2AuSn2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to three equivalent Au and five Sn atoms. All Pd–Au bond lengths are 2.97 Å. There are a spread of Pd–Sn bond distances ranging from 2.66–2.90 Å. In the second Pd site, Pd is bonded in a distorted body-centered cubic geometry to two equivalent Au and six Sn atoms. There are one shorter (2.79 Å) and one longer (2.91 Å) Pd–Au bond lengths. There are three shorter (2.81 Å) and three longer (2.96 Å) Pd–Sn bond lengths. Au is bonded in a 11-coordinate geometry to five Pd and six Sn atoms. There are three shorter (2.97 Å) and three longer (3.23 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to five Pd and three equivalent Au atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Pd and three equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPd3 by Materials Project

Pd3Cu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent Cu atoms to form PdCu4Pd8 cuboctahedra that share corners with twelve equivalent PdCu4Pd8 cuboctahedra, edges with eight equivalent CuPd12 cuboctahedra, edges with sixteen PdCu4Pd8 cuboctahedra, faces with four equivalent CuPd12 cuboctahedra, and faces with fourteen PdCu4Pd8 cuboctahedra. There are four shorter (2.72 Å) and four longer (2.75 Å) Pd–Pd bond lengths. All Pd–Cu bond lengths are 2.75 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Cu atoms to form distorted PdCu4Pd8 cuboctahedra that share corners with four equivalent PdCu4Pd8 cuboctahedra, corners with eight equivalent CuPd12 cuboctahedra, edges with twenty-four PdCu4Pd8 cuboctahedra, faces with six equivalent CuPd12 cuboctahedra, and faces with twelve PdCu4Pd8 cuboctahedra. All Pd–Cu bond lengths are 2.72 Å. Cu is bonded to twelve Pd atoms to form CuPd12 cuboctahedra that share corners with four equivalent CuPd12 cuboctahedra, corners with eight equivalent PdCu4Pd8 cuboctahedra, edges with eight equivalent CuPd12 cuboctahedra, edges with sixteen equivalent PdCu4Pd8 cuboctahedra, faces with four equivalent CuPd12 cuboctahedra, and faces with fourteen PdCu4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Zn4Pd13 by Materials Project

Nd6Pd13Zn4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to nine Pd and four equivalent Zn atoms. There are a spread of Nd–Pd bond distances ranging from 2.94–3.23 Å. All Nd–Zn bond lengths are 3.47 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in an octahedral geometry to six equivalent Nd atoms. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four equivalent Nd, four equivalent Pd, and two equivalent Zn atoms. All Pd–Pd bond lengths are 2.80 Å. Both Pd–Zn bond lengths are 2.67 Å. Zn is bonded in a distorted hexagonal planar geometry to six equivalent Nd and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Pd4 by Materials Project

Y3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Y–Pd bond distances ranging from 2.87–3.34 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Y atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Y atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Y and three equivalent Pd atoms. There are one shorter (2.96 Å) and two longer (3.00 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Zn4Pd13 by Materials Project

La6Pd13Zn4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to nine Pd atoms. There are a spread of La–Pd bond distances ranging from 2.98–3.24 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in an octahedral geometry to six equivalent La atoms. In the second Pd site, Pd is bonded in a 10-coordinate geometry to four equivalent La, four equivalent Pd, and two equivalent Zn atoms. All Pd–Pd bond lengths are 2.83 Å. Both Pd–Zn bond lengths are 2.68 Å. Zn is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HPd3 by Materials Project

(Pd)6H2 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen molecules and one Pd framework. In the Pd framework, there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to eight Pd atoms. There are four shorter (2.64 Å) and four longer (2.78 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Pd4 by Materials Project

Sm3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.91–3.37 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Sm atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Sm atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Sm and three equivalent Pd atoms. There are one shorter (2.94 Å) and two longer (3.03 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(Si3Pd10)2 by Materials Project

Sm3(Pd10Si3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted tetrahedral geometry to four equivalent Pd atoms. All Sm–Pd bond lengths are 2.89 Å. In the second Sm site, Sm is bonded in a distorted cuboctahedral geometry to twelve equivalent Pd atoms. All Sm–Pd bond lengths are 3.03 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to one Sm and three equivalent Si atoms to form a mixture of corner and edge-sharing PdSmSi3 tetrahedra. All Pd–Si bond lengths are 2.49 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to one Sm and two equivalent Si atoms. Both Pd–Si bond lengths are 2.44 Å. Si is bonded in a 8-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd3S by Materials Project

Pd3S is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Pd and four equivalent S atoms. All Pd–Pd bond lengths are 2.71 Å. All Pd–S bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent S atoms. All Pd–S bond lengths are 3.13 Å. S is bonded in a body-centered cubic geometry to fourteen Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Pd4 by Materials Project

Pd4Pr3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Pr–Pd bond distances ranging from 2.96–3.42 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Pr atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Pr atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Pr and three equivalent Pd atoms. There are one shorter (2.97 Å) and two longer (3.07 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3(Si3Pd10)2 by Materials Project

Nd3Pd20Si6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to sixteen Pd atoms to form distorted NdPd16 tetrahedra that share edges with six equivalent NdPd16 tetrahedra and faces with four equivalent NdPd12 cuboctahedra. There are four shorter (2.91 Å) and twelve longer (3.38 Å) Nd–Pd bond lengths. In the second Nd site, Nd is bonded to twelve equivalent Pd atoms to form distorted face-sharing NdPd12 cuboctahedra. All Nd–Pd bond lengths are 3.04 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to three Nd and two equivalent Si atoms. Both Pd–Si bond lengths are 2.45 Å. In the second Pd site, Pd is bonded to one Nd and three equivalent Si atoms to form a mixture of edge and corner-sharing PdNdSi3 tetrahedra. All Pd–Si bond lengths are 2.49 Å. Si is bonded in a 8-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Silica modulated palladium catalyst with superior activity for the selective catalytic reduction of nitrogen oxides with hydrogen

A significant promotion effect of colloidal SiO 2 on Pd/TiO 2 catalyst for improving the activity and N 2 selectivity in the selective catalytic reduction of NO with H 2 (H 2 -SCR) was reported, both before and after hydrothermal aging. The SiO 2 addition not only benefited the formation of more oxygen vacancies but also increased Pd dispersion and created rich Pd-SiO 2 interfaces on Pd-SiO 2 /TiO 2 catalyst. The H 2 -SCR of NO on both Pd/TiO 2 and Pd-SiO 2 /TiO 2 followed a Langmuir-Hinshelwood mechanism, in which the adsorbed bridging bidentate nitrates on TiO 2 could react with dissociated H 2 species on Pd sites at Pd-TiO 2 interface. Particularly, on the promoted Pd-SiO 2 /TiO 2 , the Pd-TiO 2 interface could facilitate NO adsorption and activation, and the created Pd-SiO 2 interface could benefit H 2 adsorption and dissociation, thus contributing to its significantly improved H 2 -SCR activity. Additionally, the active Pd species (which should be Pd0 under reaction condition with higher surface concentration) within Pd-SiO 2 /TiO 2 could be well stabilized during long-term hydrothermal aging process through the formation of rich Pd-SiO 2 interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Atomic-Scale Structure and Catalysis on Positively Charged Bimetallic Sites for Generation of H 2

In this paper, we report that a cationic bimetallic site consisting of one Pd and three Zn atoms (Pd 1 Zn 3 ) supported on ZnO (Pd 1 Zn 3 /ZnO) exhibits an extraordinarily high catalytic activity for the generation of H 2 through methanol partial oxidation (MPO) that is 2–3 orders of magnitude higher than that of a metallic Pd–Zn site on Pd–Zn nanoalloy (Pd–Zn/ZnO). Computational studies uncovered that the positively charged Pd atom of the subnanometer Pd 1 Zn 3 bimetallic site largely decreases the activation barrier for dehydrogenation of methanol as compared to a metallic Pd atom of Pd–Zn alloy, thus switching the rate-determining step of MPO from methanol dehydrogenation over a Pd–Zn alloy with high barrier to the O 2 dissociation step on a cationic Pd 1 Zn 3 site with a low barrier, which is supported by our kinetics studies. The significantly higher catalytic activity and selectivity for H 2 production over a cationic bimetallic site suggest a new approach to design bimetallic catalysts.

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

Materials Data on CePd5 by Materials Project

CePd5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to eighteen Pd atoms. There are six shorter (3.08 Å) and twelve longer (3.50 Å) Ce–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ce and eight Pd atoms to form a mixture of corner, edge, and face-sharing PdCe4Pd8 cuboctahedra. There are four shorter (2.67 Å) and four longer (2.74 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Ce and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Pd2 by Materials Project

Mg5Pd2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to four Pd atoms. There are a spread of Mg–Pd bond distances ranging from 2.63–2.99 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to three Pd atoms. There are two shorter (2.80 Å) and one longer (3.09 Å) Mg–Pd bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six equivalent Pd atoms. All Mg–Pd bond lengths are 2.76 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to ten Mg atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to nine Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPd5 by Materials Project

Pd5Ba crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to eighteen Pd atoms. There are six shorter (3.24 Å) and twelve longer (3.57 Å) Ba–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ba and eight Pd atoms to form a mixture of corner, edge, and face-sharing PdBa4Pd8 cuboctahedra. There are four shorter (2.74 Å) and four longer (2.80 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Ba and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2Pd5 by Materials Project

Pd5B2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two equivalent B atoms. There are one shorter (2.14 Å) and one longer (2.19 Å) Pd–B bond lengths. In the second Pd site, Pd is bonded in a 2-coordinate geometry to three equivalent B atoms. There are a spread of Pd–B bond distances ranging from 2.15–2.53 Å. In the third Pd site, Pd is bonded to four equivalent B atoms to form distorted edge-sharing PdB4 tetrahedra. All Pd–B bond lengths are 2.30 Å. B is bonded in a 7-coordinate geometry to seven Pd atoms.

36 MATERIALS SCIENCE↗