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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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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Metal–Metal Oxide Catalytic Interface Formation and Structural Evolution: A Discovery of Strong Metal–Support Bonding, Ordered Intermetallics, and Single Atoms

In-depth investigation of metal–metal oxide interactions and their corresponding evolution is of paramount importance to heterogeneous catalysis as it allows the understanding and maneuvering of the structure of catalytic motifs. Herein, using a series of core/shell metal/iron oxide (M/FeO x , M = Pd, Pt, Au) nanoparticles and through a combination of in situ and ex situ electron and X-ray investigations, we revealed anomalous and dissimilar M–FeO x interactions among different systems under reducing conditions. Further, Pd interacts strongly with FeO x after high-temperature reductive treatment, featured by the formation of Pd single atoms in the FeO x matrix and increased Pd–Fe bonding, while Pt transforms into ordered PtFe intermetallics and Pt single atoms immediately upon the coating of FeO x . In contrast, Au does not manifest strong bonding with FeO x . As a proof of concept of tailoring metal–metal oxide interactions for catalysis, optimized Pd/FeO x demonstrates 100% conversion and 86.5% selectivity at 60 °C for acetylene semihydrogenation.

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

Predicting metal–metal interactions. I. The influence of strain on nanoparticle and metal adlayer stabilities

Strain-engineering of bimetallic nanomaterials is an important design strategy for developing new catalysts. In this paper, we introduce an approach for including strain effects into a recently introduced, density functional theory (DFT)-based alloy stability model. The model predicts adsorption site stabilities in nanoparticles and connects these site stabilities with catalytic reactivity and selectivity. Strain-based dependencies will increase the model’s accuracy for nanoparticles affected by finite-size effects. In addition to the stability of small nanoparticles, strain also influences the heat of adsorption of epitaxially grown metal-on-metal adlayers. In this respect, we successfully benchmark the strain-including alloy stability model with previous experimentally determined trends in the heats of adsorption of Au and Cu adlayers on Pt (111). For these systems, our model predicts stronger bimetallic interactions in the first monolayer than monometallic interactions in the second monolayer. We explicitly quantify the interplay between destabilizing strain effects and the energy gained by forming new metal–metal bonds. While tensile strain in the first Cu monolayer significantly destabilizes the adsorption strength, compressive strain in the first Au monolayer has a minimal impact on the heat of adsorption. Hence, this study introduces and, by comparison with previous experiments, validates an efficient DFT-based approach for strain-engineering the stability, and, in turn, the catalytic performance, of active sites in bimetallic alloys with atomic level resolution.

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

Methods of producing metal sulfides, metal selenides, and metal sulfides/selenides having controlled architectures using kinetic control

The present invention is directed to methods of preparing metal sulfide, metal selenide, or metal sulfide/selenide nanoparticles and the products derived therefrom. In various embodiments, the nanoparticles are derived from the reaction between precursor metal salts and certain sulfur- and/or selenium-containing precursors each independently having a structure of Formula (I), (II), or (III), or an isomer, salt, or tautomer thereof, where Q1, Q2, Q3, R1, R2, R3, R5, and X are defined within the specification.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Method embodiments for making lanthanide metal complexes from lanthanide metal oxides and separating the same from heavy lanthanide metal oxides, actinide oxides, and non-lanthanide rare earth element oxides

The present disclosure is directed to method embodiments for making anhydrous lanthanide halide complexes. At least some embodiments comprise making a lanthanide halide complex by reacting a lanthanide metal oxide with an oxygen scavenger and catalyst in the presence of a donor solvent. The method is selective toward light lanthanide metal oxides and thus further provides a method for separating light lanthanide metal oxides from heavy lanthanide metal oxides, actinide oxides, and non-lanthanide rare earth element oxides.

Kiplinger, Jaqueline Loetsch↗
DOE OSTI2022

Mode I tensile fracture behavior of adhesively-bonded metal–metal, metal–CFRP, and CFRP–CFRP bi-material combinations analyzed by size effect method

Understanding the adhesive and interfacial fracture is important for developing and achieving better adhesive jointing in bi-materials, the location which becomes less vulnerable in engineered structure components. Still, to characterize the fracturing behavior of various adhesively-bonded materials, it was shown in this work that the Mode I fracture energies estimated from conventional methods (e.g., work-of-fracture, (modified) compliance calibration method, (modified) beam theory, etc.) can be strongly affected by adherent thickness, adhesive bond length, and material type. Consequently, this hindered the proper understanding of fracturing in adhesive jointing of bi-materials since the estimated fracture energies can exhibit unreasonable difference among various material combinations, thus leading to the confusion in the literature due to the unfair comparison on these non-objective results estimated by leveraging conventional methods on the specimens with different geometries. This work compared size effect method with conventional methods on the calculation of the Mode I fracture energies of metal-metal, metal-CFRP, and CFRP-CFRP material combinations via Double Cantilever Beam (DCB) tests. The results showed that the estimated fracture energies of various material combinations are not dependent on the specimen geometries. This aspect allowed the fair comparison particularly on the interfacial fracturing between metal/adhesive and CFRP/adhesive, and the difference was further explained and correlated with the damage morphology on the material surface after failure identified through three-dimensional profilometer.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A study of adhesive bonding in metal–metal, metal–CFRP, and CFRP–CFRP material combinations under shear deformation: Fracture morphologies and damage mechanisms

Safe design of adhesive joining in multi-materials in engineered structures requires the accumulation of numerous experimental data on the failure behavior of various adhesively-bonded material combinations under different loading conditions. The deep understanding of mechanical performance, fracturing morphologies, and main damage mechanisms is also quintessential for accelerating the development of proper physics-based and multi-scale models for assisting the design. Towards this goal, this work presents a comprehensive characterization of the failure behavior of adhesively-bonded metal–metal, metal–CFRP, and CFRP–CFRP material combinations under global shear deformation via single lap shear testing. Thanks to a synergistic combination of measurement methods by using Digital Imaging Correlation (DIC) and 3D optical profilometry, adhesive features on the adherend after failure were quantified and the main progressive damage mechanisms were identified. The characterization performed in this work provides quantitative data that contributes to a better understanding of shear failure in adhesive bonding across different bi-material combinations. Finally, the obtained results have practical implications, including the potential to enhance adhesive bonding design, identify failure causes in adhesive joints, and develop or validate computational models capable of capturing the observed behavior in various adhesively-bonded materials under global shear deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Metallic Cu Surface Enables Reversible Na Metal Anodes and Stabilizes Anode-Free Sodium Metal Batteries

Anode free Na metal batteries are promising for future energy storage because they not only provide the highest energy densities but also eliminate the need of handling hazardous Na metals during battery manufacturing. However, they suffer from much faster degradation due to strong sensitivities even to trace levels of side reactions. In view of the crucial roles of surface chemistry on modulating electrochemical plating, this work systematically investigated a series of Cu surfaces for Na plating and stripping in the 1.0 M NaPF 6 diglyme electrolyte. Our results suggest that Na plating and stripping on pure Cu surface without Cu oxide species exhibits much better reversibility and smaller overpotentials across a wide range of current densities, especially for the first plating/stripping cycle. The high performance includes consistently higher than 99.8% Faradaic efficiencies, much more stable interfacial resistance, and negligible formation of mossy Na after 500 cycles. This improved performance can be explained based on the stronger Na-Cu affinity compared with the Na-CuO affinity. Anode-free Na metal batteries equipped with high-capacity sodium vanadium phosphate cathodes and pure Cu current collector exhibited at least 70% capacity retention for 100 cycles.

Electrochemistry↗
DOE OSTI2026

Hydrated Metal and Metal-Nitrate Complexes in Water: Full Lanthanide(III) Series plus Miscellaneous Metal Ions

This is a dataset of hydrated metal complexes and metal–nitrate hydrated complexes intended for public use, reproducibility, and downstream structural analysis. A key feature is coverage across the full lanthanide(III) series (La–Lu), enabling systematic comparisons of coordination motifs and bonding trends across the entire lanthanide sequence. In addition to the lanthanides, the dataset also includes other metal ions such as UO2(VI), Fe(II), and Fe(III). The dataset provides optimized geometries for hydrated and nitrate-containing hydrated complexes, together with representative ab initio molecular dynamics (AIMD) trajectories saved in standard XYZ formats. The accompanying NWChem input decks enable reproduction of the reported calculations and provide a starting point for extending the simulations to related coordination environments. Computationally, DFT calculations employ the B3LYP functional with DFT-D3BJ dispersion corrections and a COSMO continuum solvent model (dielectric constant 78.4) to represent solvation beyond the explicitly treated first hydration shell. AIMD simulations are performed with the NWChem qmd module at 298 K, integrating nuclear motion with the velocity-Verlet algorithm and controlling temperature using a Nosé–Hoover thermostat. Trajectories are approximately 4.8 ps in length and are used primarily to assess short-time stability of candidate coordination motifs, including (for lanthanides) differences between 8- versus 9-water coordination and comparisons between nitrate-bound and nitrate-free hydrated complexes.

Dinpajooh, Mohammadhasan [Pacific Northwest Nation↗
DOE OSTI2020

Integrating the Fields of Catalysis: Active Site Engineering in Metal Cluster, Metal Organic Framework and Metal Single Site

Research evolved using nanoparticles synthesized and characterized under reaction conditions opened the door to study all three fields of catalysis: heterogeneous, homogenous, and enzyme. Fundamental studies of catalytic reactions ranging from hydrogenation to understand Fischer-Tropsch synthesis and isomerization ultimately led to the integration of three fields of catalysis. Our recent work on bridging heterogeneous, homogenous, and enzymatic catalysis was present including functionalization of dendrimer encapsulated metal clusters surface for lactonization, active site engineering in metal organic framework catalysts for methanol production and oligomerization, and single site catalyst for hydrogen production. We envision that the combination of active site engineering and unifying fields of catalysis could be applied to solve practical issues of science-based technology and develop new fields useful in energy research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗