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DOE OSTI2020

Materials Data on PdRu by Materials Project

PdRu is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ru is bonded to six equivalent Ru and six equivalent Pd atoms to form RuPd6Ru6 cuboctahedra that share corners with eighteen equivalent RuPd6Ru6 cuboctahedra, edges with six equivalent RuPd6Ru6 cuboctahedra, edges with twelve equivalent PdPd6Ru6 cuboctahedra, faces with eight equivalent RuPd6Ru6 cuboctahedra, and faces with twelve equivalent PdPd6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.75 Å. All Ru–Pd bond lengths are 2.74 Å. Pd is bonded to six equivalent Ru and six equivalent Pd atoms to form PdPd6Ru6 cuboctahedra that share corners with eighteen equivalent PdPd6Ru6 cuboctahedra, edges with six equivalent PdPd6Ru6 cuboctahedra, edges with twelve equivalent RuPd6Ru6 cuboctahedra, faces with eight equivalent PdPd6Ru6 cuboctahedra, and faces with twelve equivalent RuPd6Ru6 cuboctahedra. All Pd–Pd bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ta2(PdRu)3 by Materials Project

Ta2(RuPd)3 is Uranium Silicide-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ta is bonded to six Ru and six Pd atoms to form TaPd6Ru6 cuboctahedra that share corners with four equivalent RuTa4Pd4 cuboctahedra, corners with twelve equivalent TaPd6Ru6 cuboctahedra, edges with two equivalent RuTa4Pd4 cuboctahedra, edges with twelve PdTa4Pd2Ru6 cuboctahedra, faces with six equivalent TaPd6Ru6 cuboctahedra, and faces with six PdTa4Pd2Ru6 cuboctahedra. There are a spread of Ta–Ru bond distances ranging from 2.71–2.78 Å. All Ta–Pd bond lengths are 2.81 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Ta and four equivalent Pd atoms to form distorted RuTa4Pd4 cuboctahedra that share corners with eight equivalent TaPd6Ru6 cuboctahedra, corners with sixteen PdTa4Pd2Ru6 cuboctahedra, edges with four equivalent TaPd6Ru6 cuboctahedra, edges with four equivalent RuTa4Pd4 cuboctahedra, edges with four equivalent PdTa4Pd2Ru6 cuboctahedra, and faces with two equivalent PdTa4Pd4Ru4 cuboctahedra. All Ru–Pd bond lengths are 2.74 Å. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Ta and eight Pd atoms. There are four shorter (2.78 Å) and four longer (2.81 Å) Ru–Pd bond lengths. In the third Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Ta and four equivalent Pd atoms. All Ru–Pd bond lengths are 2.78 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ta, six Ru, and two equivalent Pd atoms to form distorted PdTa4Pd2Ru6 cuboctahedra that share corners with four equivalent RuTa4Pd4 cuboctahedra, corners with twelve equivalent PdTa4Pd2Ru6 cuboctahedra, edges with two equivalent RuTa4Pd4 cuboctahedra, edges with four equivalent PdTa4Pd4Ru4 cuboctahedra, edges with eight equivalent TaPd6Ru6 cuboctahedra, faces with four equivalent TaPd6Ru6 cuboctahedra, and faces with eight PdTa4Pd2Ru6 cuboctahedra. Both Pd–Pd bond lengths are 2.75 Å. In the second Pd site, Pd is bonded to four equivalent Ta, four equivalent Ru, and four equivalent Pd atoms to form distorted PdTa4Pd4Ru4 cuboctahedra that share corners with four equivalent PdTa4Pd4Ru4 cuboctahedra, corners with eight equivalent RuTa4Pd4 cuboctahedra, edges with eight equivalent TaPd6Ru6 cuboctahedra, edges with eight equivalent PdTa4Pd2Ru6 cuboctahedra, faces with two equivalent RuTa4Pd4 cuboctahedra, faces with four equivalent TaPd6Ru6 cuboctahedra, and faces with eight PdTa4Pd2Ru6 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Synthesis of amorphous Pd-based nanocatalysts for efficient alcoholysis of styrene oxide and electrochemical hydrogen evolution

Amorphous nanomaterials with long-range disordered structures could possess distinct properties and promising applications, especially in catalysis, as compared with their conventional crystalline counterparts. It is imperative to achieve the controlled preparation of amorphous noble metal-based nanomaterials for the exploration of their phase-dependent applications. Here, in this work, we report a facile wet-chemical reduction strategy to synthesize various amorphous multimetallic Pd-based nanomaterials, including PdRu, PdRh, and PdRuRh. The phase-dependent catalytic performances of distinct Pd-based nanomaterials towards diverse catalytic applications have been demonstrated. Specifically, the usage of PdRu nanocatalysts with amorphous and crystalline face-centered cubic (fcc) phases can efficiently switch the ring-opening route of styrene oxide to obtain different products with high selectivity through alcoholysis reaction and hydrogenation reaction, respectively. Moreover, when used as an electrocatalyst for hydrogen evolution reaction (HER), the synthesized amorphous PdRh nanocatalyst exhibits low overpotential and high turnover frequency values, outperforming its crystalline fcc counterpart and most of the reported Pd-based HER electrocatalysts.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Mixed Oxygenate Conversion to Sustainable Aviation Fuel via Ketones Intermediate

This report describes our effort in developing Pd based bimetallic catalysts during Tandem ketone condensation-hydrogenation reaction. We have synthesized a series of bimetallic catalysts containing equimolar amount of Pd with various other 3d, 4d and 5d transition and coinage metals. The activity of theses bimetallic catalysts towards C=C and C=O hydrogenation was evaluated using mesityl oxide and 2-heptanone as model compounds. All these catalysts show much higher activity towards C=C hydrogenation compared to C=O hydrogenation at a given temperature and at different H2 pressure, indicated the higher intrinsic activity of Pd based bimetallic catalysts towards C=C hydrogenation. Alloy catalysts with Pd and other 4d and 5d metals such as PdRu, PdRh, PdPt and PdIr shows higher activity towards both C=C and C=O hydrogenation compared to baseline Pd catalyst as well as alloy catalysts containing Pd and 3d transition metals. Among the different Pd-3d metal alloy catalysts, the activity of the bimetallic catalysts depends on alloying transition metals. Although, PdRu, PdRh, PdPt and PdIr catalysts shows very high activity towards C=O hydrogenation of 2-heptanone, the same catalysts didn’t show any C=O hydrogenation when ?,?-unsaturated carbonyl compound such as mesityl oxide was used as the model substrate. Based on these results, it is evident that Pd based bimetallic catalysts are very selective to the C=C hydrogenation and their activity could be tuned by the judicious choice of the alloying elements. Although alloying with Ru, Rh and Pt shows significant rate enhancement in case of C=C hydrogenation reaction, higher cost of those metals prevents their usage in industry as it significantly increases the cost of the catalyst. Considering all the factors, we have identified PdZn as one of promising alternative of Pd catalyst as it shows comparable activity towards C=C hydrogenation and reduces the activity for C=O hydrogenation. Based on the electrochemical CO stripping, we unambiguously established the weaker bonding CO on the PdZn surface compared to pristine Pd and highlight the benefits of its usage due to higher CO tolerance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗