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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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15 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Kinetic model development for single step ethanol to butene rich olefin process over Cu-Y/Beta catalysts

Here, this study presents the first intrinsic kinetic model for the single-step conversion of ethanol to butene-rich olefins over bifunctional Cu-Y/Beta catalysts, addressing a critical gap in the design and scale-up of Sustainable Aviation Fuel (SAF) processes. The reaction network comprises ten global steps involving dehydrogenation, aldol condensation, hydrogenation, and dehydration reactions, distributed across Cu and rare-earth (Y) active sites. The model incorporates dual-site functionality (Cu and Y site) and explicitly accounts for key intermediates such as crotonaldehyde and butanal. Reaction rates are formulated using Langmuir–Hinshelwood–Hougen–Watson (LHHW) kinetics. Kinetic parameters are extracted by fitting the model to lab-scale packed-bed reactor data across a wide range of temperatures and space velocities, demonstrating strong agreement in ethanol conversion and product selectivity. The reaction kinetics developed in this work provide a foundational basis for constructing reactor models that enable process optimization and scale-up of ethanol-to-jet fuel technologies.

Cu-Y/Beta catalyst↗
DOE OSTI2026

Understanding_the_deactivation_mechanisms_of_ethanol_conversion_over_Cu-Y_Beta_catalyst

Direct conversion of bioethanol to C₃⁺olefins is a promising pathway for sustainable aviation fuel (SAF) production, but catalyst deactivation limits long-term operation. The stability and deactivation mechanisms of multifunctional Cu–Y/Beta zeolite catalysts were investigated for ethanol-to-olefins conversion over 300 h time-on-stream in the presence of H2. Catalytic testing reveals progressive losses in ethanol conversion and C₃⁺ olefin selectivity accompanied by increased acetaldehyde formation. The catalyst testing studies correlate with a suite of characterizations of fresh, spent, and regenerated catalysts to identify the deactivation factors. The loss of Y Lewis acid sites is the primary deactivation element. Reversible acid site deactivation is caused by coke deposition, which blocks Y-derived Lewis acid sites responsible for aldol condensation, MPV reduction, and alcohol dehydration. Minor irreversible deactivation is observed and possibly results from hydrothermal dehydroxylation of Y–silanol interactions, resulting in permanent loss of Lewis acidity without zeolite framework degradation or Y aggregation. Cu sites undergo limited agglomeration into small nanoparticles but contribute insignificantly to catalyst deactivation, under the investigated time frame. Oxidative regeneration removes coke and redistributes Cu sites, leading to full recovery of the initial catalytic performance though the Y Lewis acid sites are unable to fully recover. These findings establish Lewis acid site degradation as the primary deactivation mechanism impacting long-term catalyst stability

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Copper(I) photosensitizer-silica nanoparticle assembly towards enhanced aqueous photoluminescence

Harnessing the luminescence potential of Cu(I) complexes in aqueous media is typically hindered by their poor photostability and altered properties. Here, we report the synthesis, engineering and morphological characterization of a hydrophobic homoleptic copper(I) complex entrapped into silica nanoparticles, Cu-I@SiO 2 (where “Cu-I” designates [Cu(2,9-diiodo-1,10-phenanthroline) 2 ] + ), as a promising stabilisation strategy towards water-compatible, Cu(I) complex-based luminescence. The polyether chain-decorated nano-objects are spherical with an average diameter of ca. 10.8 ± 1.9 nm. Upon dispersion in water, clear solution-like suspensions were obtained. Significantly, the aqueous suspensions photo-luminesce (Φ em = 5×10 -4 ) upon excitation through the Metal-to-Ligand Charge-Transfer transition (MLCT) of the embedded copper(I) complexes. In contrast, the corresponding silica-free molecular complex dissolved in an aqueous environment revealed fully quenched emission. Finally, the use of Cu-I@SiO 2 suspensions as luminescent probes is reported, first by assessing their potential use as electrochemiluminescent probes, and second by monitoring the photoluminescence from Cu-I@SiO 2 in the presence of whole blood.

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

Materials Data on CuI by Materials Project

CuI is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CuI sheet oriented in the (0, 0, 1) direction. Cu1+ is bonded to four equivalent I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. All Cu–I bond lengths are 2.67 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI is Zincblende, Sphalerite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent I1- atoms to form corner-sharing CuI4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.62 Å) Cu–I bond lengths. I1- is bonded to four equivalent Cu1+ atoms to form corner-sharing ICu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded to four I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.52 Å) and three longer (2.70 Å) Cu–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent Cu1+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCu2 by Materials Project

YCu2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve equivalent Cu atoms. There are a spread of Y–Cu bond distances ranging from 2.94–3.11 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCu5 by Materials Project

Cu5Y crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to eighteen Cu atoms. There are six shorter (2.91 Å) and twelve longer (3.24 Å) Y–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded to four equivalent Y and eight Cu atoms to form a mixture of face, edge, and corner-sharing CuY4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.63 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.63 Å) Cu–I bond lengths. In the third Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.63 Å) Cu–I bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. All Cu–I bond lengths are 2.62 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra. In the second I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra. In the third I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra. In the fourth I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI4 by Materials Project

CuI4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CuI4 clusters. Cu is bonded in a tetrahedral geometry to four I atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Cu–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Cu atom. In the second I site, I is bonded in a single-bond geometry to one Cu atom. In the third I site, I is bonded in a single-bond geometry to one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. I1- is bonded to four equivalent Cu1+ atoms to form corner-sharing ICu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI is lead oxide-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of three CuI sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.68 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.68 Å) Cu–I bond lengths. I1- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. There are one shorter (2.61 Å) and three longer (2.68 Å) I–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI is Zincblende, Sphalerite structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.61–2.67 Å. In the second Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.66 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra. In the second I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCu by Materials Project

YCu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Y–Cu bond lengths are 3.01 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two CuI ribbons oriented in the (0, 0, 1) direction. Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent I1- atoms. There are two shorter (2.60 Å) and one longer (2.63 Å) Cu–I bond lengths. I1- is bonded in a 3-coordinate geometry to three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗