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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 OSTI2015

Distinct water activation on polar/non-polar facets of ZnO nanoparticles

ZnO nanoparticles with differing dominant facets were prepared and characterized by a complimentary of techniques such as X-ray diffraction, electron microscopy, temperature programmed desorption of H2O, and Fourier transform infrared spectroscopy analysis of adsorbed D2O. For the first time, water interaction/activation is compared on ZnO polar and non-polar facets. We report that non-polar facets exhibit high activity in water activation, which favors reactions such as ketonization and steam reforming in which dissociated water is involved. The distinct water dissociation on ZnO non-polar facets could be related to its facile formation of oxygen vacancies under realistic reaction conditions.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2018

Facet-Dependent Rock-Salt Reconstruction on the Surface of Layered Oxide Cathodes

The surface configuration of pristine layered oxide cathode particles for Li-ion batteries significantly affects the electrochemical behavior, which is generally considered to be a thin rock-salt layer in the surface. Unfortunately, aside from its thin nature and spatial location on the surface, the true structural nature of this surface rock-salt layer remains largely unknown, creating the need to understand its configuration and the underlying mechanisms of formation. Using scanning transmission electron microscopy, we have found a correlation between the surface rock-salt formation and the crystal facets on pristine LiNi0.80Co0.15Al0.05O2 primary particles. It is found that the originally (01 $ \overline{4}\ $) and (003) surfaces of the layered phase result in two kinds of rock-salt reconstructions: the (002) and (111) rock-salt surfaces, respectively. Stepped surface configurations are generated for both reconstructions. The (002) configuration is relatively flat with monoatomic steps while the (111) configuration shows significant surface roughening. Both reconstructions reduce the ionic and electronic conductivity of the cathode, leading to a reduced electrochemical performance.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2025

Facet-dependent growth and dissolution of hematite resulting from autocatalytic interactions with Fe(II) and oxalic acid

The ability to simultaneously monitor the flux of iron atoms within the solution and solid phases can provide considerable insight into mechanisms of iron oxide mineral transformations. The autocatalytic interaction between hematite and Fe(II)-oxalate has long been of interest for its environmental and industrial relevance. In this study we take advantage of iron isotopic labelling and mass-sensitive imaging at the single particle scale to determine how changes in solution composition correlate with the morphologic evolution of faceted, micrometer-sized hematite platelets. Net dissolution is confirmed through analyses of aqueous iron chemistry, as well as by quantitative atomic force microscopy. Isotopic mapping techniques show that Fe(II) readily adsorbs to (001) and (012) surfaces in the absence of oxalate, but when oxalate is present selective dissolution of the (001) surface prevails and 57Fe deposition via recrystallization is not observed. Comparison between particle microtopographies following reaction with Fe(II), oxalate, and Fe(II)-oxalate show substantially different behavior, consistent with distinct mechanisms of interaction with hematite surfaces. The extensive characterization conducted on the coupled solution/solid dynamics in this system provides new insight for distinguishing crystal growth, dissolution, and recrystallization processes.

Taylor, Sandra D. [BATTELLE (PACIFIC NW LAB)]↗
DOE OSTI2025

Molten Salt Synthesis of Increased (100)-Facet and Polycrystalline Nickel Oxide Nanoparticles for the Oxygen Evolution Reaction: Impact of Facet and Crystallinity on Electrocatalysis

Nickel oxide nanocubes with increased (100) surface facet presence (NiO(100)) were synthesized through a molten salt synthesis procedure to probe their oxygen evolution reaction (OER) activity in order to investigate the relationship between the surface facet and OER performance. While altering the synthesis parameters to decrease NiO(100) particle sizes and agglomeration, a polycrystalline NiO nanoparticle system formed from using Li2O as a Lux-Flood base (labelled Li2O-MSS NiO, where MSS stands for molten salt synthesis). This novel synthesis was further elaborated and the obtained materials were also tested for OER activity. After thorough structural characterization to determine crystallinity, lattice spacings, and elemental distribution, their OER activity was compared versus high surface area NiO(111) nanosheets in a three-electrode rotating disk electrode (RDE) system. The activity trend of (111) > Li2O-MSS > (100) was observed. This decrease in activity of the nanocube and polycrystalline samples was explained by differences between theoretical and experimental conditions, differences in ink rheology and resulting catalyst layer properties, and significant agglomeration seen in the imaging of the sample. Methods for improving the OER activity of these samples are discussed in the conclusion of this study.

08 HYDROGEN↗
DOE OSTI2014

An interface facet driven Rayleigh instability in high-aspect-ratio bimetallic nanolayered composites

One limitation hindering the structural and electrical applications of nanostructured metals is the loss of their nanostructure and strength under elevated temperatures. Nanostructured metals often have grain structures that contain a high density of triple junctions, where thermally induced instabilities commonly initiate. Prior work has resulted in fabrication of nanolayered two-phase composites that possess high-aspect ratio grains, a scarcity of triple junctions, and a thermally stable microstructure. In this work, transmission electron microscopy is used to investigate how these composites could eventually breakdown during heating. We reveal an unconventional thermal instability mechanism in this class of materials, which operates without the assistance of triple junctions. The mechanism can be rationalized by that thermally induced pinch off occurs as the result of bimetal interface faceting and can trigger a classic Rayleigh instability.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Realization of a wide steering end-fire facet optical phased array using silicon rich silicon nitride

The design, fabrication, and characterization of a 16-element optical phased array (OPA) using a high index (n = 3.1) silicon-rich silicon nitride (SRN) is demonstrated. Here, we present one-dimensional beam steering with end-fire facet antennas over a wide steering range of >115° at a fixed wavelength of 1525 nm. A beam width of 6.3° has been measured at boresight, consistent with theory. We demonstrate SRN as a viable material choice for chip-scale OPA applications due to its high thermo-optic coefficient, high optical power handling capacity [negligible two-photon absorption (TPA)], wide transparency window, and CMOS compatibility.

Nejadriahi, Hani↗
DOE OSTI2020

Water Promotion (or Inhibition) of Condensation Reactions Depends on Exposed Cerium Oxide Catalyst Facets

Nanoparticles with well-defined facets enable quantitative correlations between surface features and catalytic activity. In this work, we explore the role of geometric and acid–base properties in the mechanism of aldol condensation catalyzed by ceria nanoshapes. In the crucial C–C coupling step, the two carbonyl adsorbates are bound to two adjacent cations. On the CeO 2 (110) plane, all atoms lie on the same layer, favoring the interaction between adsorbates and facilitating the bimolecular C–C coupling. Thus, the initial unimolecular deprotonation is rate-limiting. In contrast, the (100) and (111) planes have an open structure with O on the top layer and Ce on the layer below. The former O layer interferes between adsorbates linked to Ce sites, making the C–C coupling rate-limiting. Water helps in overcoming this spatial hindrance by remote bond polarization via H-bonds. Therefore, water promotion is only observed on those planes for which the bimolecular step is rate-limiting.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

First Principles Simulations of the Electrochemical Lithiation and Delithiation of Faceted Crystalline Silicon

Silicon is of significant interest as a next-generation anode material for lithium-ion batteries due to its extremely high capacity. The reaction of lithium with crystalline silicon is known to present a rich range of phenomena, including electrochemical solid state amorphization, crystallization at full lithiation of a Li15Si4 phase, hysteresis in the first lithiation–delithiation cycle, and highly anisotropic lithiation in crystalline samples. Very little is known about these processes at an atomistic level, however. To provide fundamental insights into these issues, we develop and apply a first principles, history-dependent, lithium insertion and removal algorithm to model the process of lithiation and subsequent delithiation of crystalline Si. The simulations give a realistic atomistic picture of lithiation demonstrating, for the first time, the amorphization process and hinting at the formation of the Li15Si4 phase. Voltages obtained from the simulations show that lithiation of the (110) surface is thermodynamically more favorable than lithiation of the (100) or (111) surfaces, providing an explanation for the drastic lithiation anisotropy seen in experiments on Si micro- and nanostructures. Analysis of the delithiation and relithiation processes also provides insights into the underlying physics of the lithiation–delithiation hysteresis, thus providing firm conceptual foundations for future design of improved Si-based anodes for Li ion battery applications.

Environmental Molecular Sciences Laboratory↗