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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on InCu(PSe3)2 by Materials Project

CuInP2Se6 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two CuInP2Se6 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded to six equivalent Se2- atoms to form CuSe6 octahedra that share edges with three equivalent InSe6 octahedra. All Cu–Se bond lengths are 2.69 Å. In1+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share edges with three equivalent CuSe6 octahedra. All In–Se bond lengths are 2.82 Å. P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InCu by Materials Project

CuIn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cu is bonded in a body-centered cubic geometry to two equivalent Cu and six equivalent In atoms. Both Cu–Cu bond lengths are 2.54 Å. All Cu–In bond lengths are 2.73 Å. In is bonded in a 6-coordinate geometry to six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(InCu)6 by Materials Project

DyCu6In6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to twelve Cu and eight In atoms. There are four shorter (3.52 Å) and eight longer (3.53 Å) Dy–Cu bond lengths. There are a spread of Dy–In bond distances ranging from 3.07–3.27 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Dy, four Cu, and six In atoms to form a mixture of distorted edge, face, and corner-sharing CuDy2In6Cu4 cuboctahedra. There are two shorter (2.69 Å) and two longer (2.79 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.74–2.81 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Dy, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.74–2.93 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to one Dy, six Cu, and one In atom. The In–In bond length is 3.01 Å. In the second In site, In is bonded in a 10-coordinate geometry to one Dy and six Cu atoms. In the third In site, In is bonded in a 12-coordinate geometry to two equivalent Dy and six Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(InCu)2 by Materials Project

Sr(CuIn)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 Cu and eight equivalent In atoms. All Sr–Cu bond lengths are 3.37 Å. All Sr–In bond lengths are 3.64 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Sr, one Cu, and four equivalent In atoms. The Cu–Cu bond length is 2.50 Å. All Cu–In bond lengths are 2.75 Å. In is bonded to four equivalent Sr and four equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing InSr4Cu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Tuning the Product Distribution of Acetylene Dimerization through Bimetallic Metal–Organic Framework-Supported Nanoporous Systems

Metal-organic frameworks (MOFs) are receiving increased attention due to their well-defined structures that allow the determination of structure-property relationships. MOFs have been used as heterogeneous catalyst supports in a variety of fashions including for confinement of metal nanoparticles, which have demonstrated enhanced resistance to aggregation, a common issue in amorphous metal oxide supports. Cu and In catalysts were installed in the Zr-based MOF NU-907, being confined within the nanoporous structure. The Cu catalyst is known to, under various conditions, either selectively hydrogenate acetylene to ethylene or generate C4 products such as butenes and 1,3-butadiene, an important feedstock for rubber and adhesives. The addition of indium to the Cu catalyst is intended to serve as a promoter to produce C4 products by decreasing the surface coverage of copper while still allowing for C-C coupling. When employed for acetylene dimerization, InCu-NU-907 shows slightly decreased C4 production overall but enhanced 1,3-butadiene production compared to all other catalysts studied herein. These catalysts were thoroughly characterized by a range of techniques to confirm structural integrity and porosity and probe the nature of the interactions of indium with the Cu nanoparticle active site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗