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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Selective oxidation of ammonia by Co-adsorbed oxygen on Iridium surfaces: Formation of N 2 O

Temperature programmed desorption is used to investigate ammonia oxidation by pre-adsorbed oxygen on planar Ir(210) and faceted Ir(210) with different facet sizes. Evidence is found for formation of N 2 O from both surfaces, which is the first observation of N 2 O production in catalytic ammonia oxidation under UHV conditions (<1 × 10 -9 Torr). The selectivity of the reaction to N 2 , N 2 O and NO can be tuned by oxygen pre-coverage, surface structure, and facet size. Lastly, the reaction exhibits strong structure sensitivity on faceted Ir(210) versus planar Ir(210) and moderate size effects on faceted Ir(210) for average facet sizes of 5–14 nm.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Multicationic interactions mitigating lattice strain in sodium layered cathodes

Transition-metal (TM) layered oxides have emerged as the primary cathode choice for sodium-ion batteries (SIBs) due to their high energy density and sustainable chemistry using non-critical elements. However, their anisotropic lattice strain and stress accumulation during (de)sodiation lead to severe structural degradation, yet an intrinsic strain-depressant approach remains elusive. Herein, we propose entropy regulation with zero Li/Co usage to mitigate harmful lattice displacements and enhance the electrochemical performance of sodium layered cathodes. Our findings demonstrate that high entropy design effectively inhibits TMO 6 octahedra distortions upon cycling, as evidenced by hard X-ray absorption spectroscopy, greatly reducing near-surface structural deconstruction and interface side reactions. Furthermore, multicationic interactions driven by configurational entropy thermodynamically mitigate the formation of oxygen defects and strengthen ligand-to-metal coordination. The complementarity inherent in charge compensation within complex systems is unveiled and the restrained lattice parameters deviations without interior volume residuals are successfully achieved. As a result, the multicationic cathode exhibits improved cycling stability and Na + diffusion kinetics in both half and full cells. The cathode chemistries outlined here broaden the prospects for lattice engineering to alleviate bulk fatigue and open up the possibility to develop an economically viable layered oxides with long durability.

Wang, Haoji [Central South University, Changsha (C↗
DOE OSTI2015

Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces

This Special Topic section on Advanced Electronic Structure Methods for Solids and Surfaces contains a collection of research papers that showcase recent advances in the high accuracy prediction of materials and surface properties. It provides a timely snapshot of a growing field that is of broad importance to chemistry, physics, and materials science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Mesoporous Silica-Supported Amidozirconium-Catalyzed Carbonyl Hydroboration

The hydroboration of aldehydes and ketones using a silica-supported zirconium catalyst is reported. Reaction of Zr(NMe 2 ) 4 and mesoporous silica nanoparticles (MSN) provides the catalytic material Zr(NMe 2 ) n @MSN. Exhaustive characterization of Zr(NMe 2 ) n @MSN with solid-state (SS)NMR and infrared spectroscopy, as well as through reactivity studies, suggests its surface structure is primarily ≡SiOZr(NMe 2 ) 3 . The presence of these nitrogen-containing zirconium sites is supported by 15 N NMR spectroscopy, including natural abundance 15 N NMR measurements using dynamic nuclear polarization (DNP) SSNMR. The Zr(NMe 2 ) n @MSN material reacts with pinacolborane (HBpin) to provide Me 2 NBpin and the material ZrH/Bpin@MSN that is composed of interacting surface-bonded zirconium hydride and surface-bonded borane ≡SiOBpin moieties in an approximately 1:1 ratio, as well as zirconium sites coordinated by dimethylamine. The ZrH/Bpin@MSN is characterized by 1 H/ 2 H and 11 B SSNMR and infrared spectroscopy and through its reactivity with D 2 . The zirconium hydride material or the zirconium amide precursor Zr(NMe 2 ) n @MSN catalyzes the selective hydroboration of aldehydes and ketones with HBpin in the presence of functional groups that are often reduced under hydroboration conditions or are sensitive to metal hydrides, including olefins, alkynes, nitro groups, halides, and ethers. Remarkably, this catalytic material may be recycled without loss of activity at least eight times, and air-exposed materials are catalytically active. These supported zirconium centers are robust catalytic sites for carbonyl reduction and that surface-supported, catalytically reactive zirconium hydride may be generated from zirconium-amide or zirconium alkoxide sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF)

Reactive potentials are increasingly used to study the properties of glasses and glass water reactions in a reactive molecular dynamics (MD) framework. In this study, we have simulated a ternary sodium aluminosilicate glass and investigated the initial stages of the glass surface-water reactions at 300 K using reactive force field (ReaxFF). On comparison of the simulated glass structures generated using ReaxFF and classical Buckingham potentials, our results show that the atomic density profiles calculated for the surface glass structures indicate a bond-angle distribution dependency. The atomic density profiles also show higher concentrations of non-bridging oxygens (NBOs) and sodium ions at the glass surface. Additionally, we present our results of formation of silanol species and the diffusion of water molecules at the glass surface using ReaxFF.

Chemistry↗
DOE OSTI2022

Tailoring Disordered/Ordered Phases to Revisit the Degradation Mechanism of High‐Voltage LiNi 0.5 Mn 1.5 O 4 Spinel Cathode Materials

Abstract In the spinel oxide cathode family, LiNi 0.5 Mn 1.5 O 4 (LNMO) shows a high operating voltage (≈4.7 V vs Li/Li + ) and excellent Li‐ion mobility with stable 3D conducting channels. Ni/Mn cation disordered and ordered phases usually coexist in LNMO materials, and they have distinct structural and electrochemical properties, resulting in different battery performances for LNMO materials with different phase compositions. Identifying the correlation between phase compositions and electrochemical properties is of significance to the improvement of battery performance and understanding of degradation mechanisms. Herein, the disordered/ordered phase compositions in LNMO materials are tailored by post‐annealing strategies and their impacts on electrochemical performance and degradation mechanisms from the surface to the bulk are systematically investigated. The ordered phase increases rapidly as Mn 3+ is oxidized to Mn 4+ through a post‐annealing process. LNMO with an intermediate fraction of disordered and ordered phases gives rise to improved cycling stability. This article further reports that a high ordered phase fraction can preferentially protect Ni from dissolution during cycling. However, these results suggest that the transition metal dissolution and surface structural change of LNMO do not exhibit a direct correlation with cycling stability. These results indicate the capacity fading mainly correlates with the bulk structural distortion, leading to decreased Li‐ion kinetics.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Electronic, magnetic, and magnetocrystalline anisotropy properties of light lanthanides

Theoretical understanding of interactions between localized and mobile electrons and the crystal environment in light lanthanides is important because of their key role in much needed magnetic anisotropy in permanent magnet materials that have a great impact in automobile and wind turbine applications. We report electronic, magnetic, and magnetocrystalline properties of these basic light lanthanide elements studied from advanced density functional theory (DFT) calculations. We find that the inclusion of onsite 4f electron correlation and spin orbit coupling within the full-potential band structure is needed to understand the unique magnetocrystalline properties of these light lanthanides. The onsite electron correlation, spin orbit coupling, and full potential for the asphericity of charge densities must be taken into account for the proper treatment of 4f states. We find the variation of total energy as a function of lattice constants that indicate multiple structural phases in Ce contrasting to a single stable structure obtained in other light lanthanides. The 4f orbital magnetic moments are partially quenched as a result of crystalline electric field splitting that leads to magnetocrystalline anisotropy. The charge density plots have similar asphericity and environment in Pr and Nd indicating similar magnetic anisotropy. However, Ce and Sm show completely different asphericity and environment as both orbital moments are significantly quenched. In addition, the Fermi surface structures exemplified in Nd indicate structural stability and unravel a cause of anisotropy. The calculated magnetocrystalline anisotropy energy (MAE) reveals competing c-axis and in-plane anisotropies, and also predicts possibilities of unusual structural deformations in light lanthanides. The uniaxial magnetic anisotropy is obtained in the double hexagonal closed pack structures of the most of the light lanthanides, however, the anisotropy is reduced or turned to planar in the low symmetry structures. As a result, through crystal field calculations we also illustrate the crystal field ground state 4f multiplets of light lanthanides.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Origin of Anisotropic Molecular Packing in Vapor-Deposited Alq 3 Glasses

Anisotropic molecular packing is a key feature that makes glasses prepared by physical vapor deposition (PVD) unique materials, warranting a mechanistic understanding of how a PVD glass attains its structure. To this end, we use X-ray scattering and ellipsometry to characterize the structure of PVD glasses of tris(8-hydroxyquinoline) aluminum (Alq 3 ), a molecule used in organic electronics, and compare our results to simulations of its supercooled liquid. X-ray scattering reveals a tendency for molecular layering in Alq 3 glasses that depends upon the substrate temperature during deposition and the deposition rate. Simulations reveal that the Alq 3 supercooled liquid, like liquid metals, exhibits surface layering. We propose that the layering in Alq 3 glasses observed here as well as the previously reported bulk dipole orientation are inherited from the surface structure of the supercooled liquid. This work significantly advances our understanding of the mechanism governing the formation of anisotropic structure in PVD glasses.

36 MATERIALS SCIENCE↗
DOE OSTI2015

An Assessment of Critical Dimension Small Angle X-ray Scattering Metrology for Advanced Semiconductor Manufacturing

Simultaneous migration of planar transistors to FinFET architectures, the introduction of a plurality of materials to ensure suitable electrical characteristics, and the establishment of reliable multiple patterning lithography schemes to pattern sub-10 nm feature sizes imposes formidable challenges to current in-line dimensional metrologies. Because the shape of a FinFET channel cross-section immediately influences the electrical characteristics, the evaluation of 3D device structures requires measurement of parameters beyond traditional critical dimension (CD), including their sidewall angles, top corner rounding and footing, roughness, recesses and undercuts at single nanometer dimensions; thus, metrologies require sub-nm and approaching atomic level measurement uncertainty. Synchrotron critical dimension small angle X-ray scattering (CD-SAXS) has unique capabilities to non-destructively monitor the cross-section shape of surface structures with single nanometer uncertainty and can perform overlay metrology to sub-nm uncertainty. In this dissertation, we perform a systematic experimental investigation using CD-SAXS metrology on a hierarchy of semiconductor 3D device architectures including, high-aspect-ratio contact holes, H2 annealed Si fins, and a series of grating type samples at multiple points along a FinFET fabrication process increasing in structural intricacy and ending with fully fabricated FinFET. Comparative studies between CD-SAXS metrology and other relevant semiconductor dimensional metrologies, particularly CDSEM, CD-AFM and TEM are used to determine physical limits of CD-SAXS approach for advanced semiconductor samples. CD-SAXS experimental tradeoffs, advice for model-dependent analysis and thoughts on the compatibility with a semiconductor manufacturing environment are discussed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Ultrasonic imaging of materials under unconventional circumstances

This paper reflects the contents of the plenary talk given by Nico Felicien Declercq. “Ultrasonic Imaging of materials” covers a wide technological area with main purpose to look at and to peek inside materials. In an ideal world one would manage to examine materials like a clairvoyant. Fortunately this is impossible hence nature has offered sufficient challenges to mankind to provoke curiosity and to develop science and technology. Here we focus on the appearance of certain undesired physical effects that prohibit direct imaging of materials in ultrasonic C-scans. Furthermore we try to make use of these effects to obtain indirect images of materials and therefore make a virtue of necessity. First we return to one of the oldest quests in the progress of mankind: how thick is ice? Our ancestors must have faced this question early on during migration to Northern Europe and to the America’s and Asia. If a physicist or engineer is not provided with helpful tools such as a drill or a device based on ultrasound, it is difficult to determine the ice thickness. Guided waves, similar to those used for nondestructive testing of thin plates in structural health monitoring can be used in combination with the human ear to determine the thickness of ice. To continue with plates, if an image of its interior is desired high frequency ultrasonic pulses can be applied. It is known by the physicist that the resolution depends on the wavelength and that high frequencies usually result in undesirably high damping effects inhibiting deep penetration into the material. To the more practical oriented engineer it is known that it is advantageous to polish surfaces before examination because scattering and diffraction of sound lowers the image resolution. Random scatterers cause some blurriness but cooperating scatters, causing coherent diffraction effects similar to the effects that cause DVD’s to show rainbow patterns under sunlight, can cause spooky images and erroneous measurements of material properties. However when properly understood, diffraction effects, for instance if one has no other options but to work with frequencies that are fortuitously very effectively diffracted by the surface structure of a material under investigation, can be used to obtain high contract images or to obtain information that would normally be hidden from standard C-scan techniques. Similar contrast enhancement is also obtained for oblique C-scans of composites.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Elucidating the Phase Transformation of Li 4 Ti 5 O 12 Lithiation at the Nanoscale

Here this work provides insight regarding the fundamental lithiation and delithiation mechanism of the popular lithium ion battery anode material, Li 4 Ti 5 O 12 (LTO). Our results quantify the extent of reaction between Li 4 Ti 5 O 12 and Li 7 Ti 5 O 12 at the nanoscale, during the first cycle. Lithium titanate’s discharge (lithiation) and charge (delithiation) reactions are notoriously difficult to characterize due to the zero-strain transition occurring between the end members Li 4 Ti 5 O 12 and Li 7 Ti 5 O 12 . Interestingly, however, the latter compound is electronically conductive, while the former is an insulator. We take advantage of this critical property difference by using conductive atomic force microscopy (c-AFM) to locally monitor the phase transition between the two structures at various states of charge. To do so, we perform ex situ characterization on electrochemically cycled LTO thin-films that are never exposed to air. We provide direct confirmation of the manner in which the reaction occurs, which proceeds via percolation channels within single grains. We complement scanning probe analyses with an X-ray photoelectron spectroscopy (XPS) study that identifies and explains changes in the LTO surface structure and composition. Additionally, we provide a computational analysis to describe the unique electronic differences between LTO and its lithiated form.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Improve the corrosion and cytotoxic behavior of NiTi implants with use of the ion beam technologies

The corrosion resistance behavior and cytotoxicity of binary NiTi-base alloy specimens subjected to surface modification by silicon ion beams and the proliferative ability of mesenchymal stem cells (MSC) of rat marrow on an ion-implanted surface of the alloy have been studied. The silicon ion beam processing of specimen surfaces is shown to bring about a nearly two-fold improvement in the corrosion resistance of the material to attack by acqueous solutions of NaCl and human plasma and a drastic decrease in the nickel concentration after immersion of the specimens into the solutions for ∼3400 and ∼6000 h, respectively. It is found that MSC proliferation strongly depends on the surface structure, roughness and chemical condition of NiTi implants.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

COMPOSITIONAL SIMILARITIES AND DISTINCTIONS BETWEEN TITAN’S EVAPORITIC TERRAINS

We document the similarities in composition between the equatorial basins Tui Regio, Hotei Regio, and other 5-μm-bright materials, notably the north polar evaporites, by investigating the presence and extent of an absorption feature at 4.92 μm. In most observations, Woytchugga Lacuna, Ontario Lacus, MacKay Lacus, deposits near Fensal, some of the lakes and dry lake beds south of Ligeia, and the southern shores of Kraken Mare share the absorption feature at 4.92 μm observed in the spectra of Tui and Hotei. Besides Woytchugga and at Fensal, these 5-μm-bright deposits are geomorphologically substantiated evaporites. Thus, the similarity in composition strengthens the hypothesis that Tui and Hotei once contained liquid. Other evaporite deposits, however, do not show the 4.92 μm absorption, notably Muggel Lacus and the shores of Ligeia Mare at the north pole. This difference in composition suggests that there is more than one kind of soluble material in Titan’s lakes that can create evaporite and/or that the surface properties at the Visual and Infrared Mapping Spectrometer wavelength scale are not uniform between the different deposits (crystal size, abundance, etc.). Our results indicate that the surface structure, composition, and formation history of Titan’s evaporites may be at least as dynamic and complex as their Earth counterparts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Pressurized Gas-Driven Elemental Redistribution Enables Ultrastable PtNi Catalysts for Heavy-Duty Vehicles

Gas-driven element redistribution, characterized by the preferential enrichment of one element at the surface relative to the bulk, is frequently observed in multicomponent alloys. Using L1 0 -ordered PtNi as a model system, we reveal that gas pressure plays a critical role in governing adsorption-driven surface composition during annealing in reducing gases: low pressure favors Pt surface segregation, while high pressure facilitates Ni surface enrichment. In this study, we developed a high-pressure nitriding (HPN) strategy that modulates the surface structure and composition of PtNi catalysts. The resulting HPN-PtNi exhibits enhanced performance and durability in membrane electrode assemblies for heavy-duty fuel cell applications, maintaining a high current density of 1.19 A cm −2 at 0.7 V after 90,000 voltage cycles. Through a combination of experimental and theoretical analyses, we reveal that the HPN process forms additional stabilizing Ni−N bonds and induces elemental redistribution with Ni surface enrichment and a Ni-deficient Pt subsurface. These modifications alter the atomic coordination environment of the ordered PtNi phase. This work presents a generalizable strategy to design robust and high-performing Pt-based catalysts by controlling gas-pressure-driven elemental redistribution and dopant incorporation.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2016

Synthesis and characterization of Eu{sup 3+}:Gd{sub 2}O{sub 3} hollow spheres for biomedical applications

Multifunctional magnetic Nanoparticles (MFMNPs) are potentially applicable in both drug delivery systems (DDS) and hyperthermia treatment. Structural, surface morphology and optical property were investigated by X-ray diffraction (XRD), Field emission scanning electron microscopy (FE-SEM) and photoluminescence (PL) measurement. Uniform Eu{sup 3+}:Gd{sub 2}O{sub 3} hollow microspheres of 1.8-2.0 μm diameters were synthesized by template based approach. We found that synthesized Hollow spheres are 100 nm in thickness. FE-SEM images revealed that the synthesized material are hollow in structure with good porous structure and these pores work as pathway for releasing drugs from the hollow particle inside. Luminescent properties of material were studied by room temperature photoluminescence emission spectra under the excitation of 275 nm. Material exhibit bright red emission corresponding to the {sup 5}D{sub 0}-{sup 7}F{sub 2} transition of the activator ions under ultraviolet light excitation, which might find potential applications in fields such as drug delivery or biological labeling because of their excellent luminescence properties.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Well‐Dispersed Nickel‐ and Zinc‐Tailored Electronic Structure of a Transition Metal Oxide for Highly Active Alkaline Hydrogen Evolution Reaction

Abstract The practical scale‐up of renewable energy technologies will require catalysts that are more efficient and durable than present ones. This is, however, a formidable challenge that will demand a new capability to tailor the electronic structure. Here, an original electronic structure tailoring of CoO by Ni and Zn dual doping is reported. This changes it from an inert material into one that is highly active for the hydrogen evolution reaction (HER). Based on combined density functional theory calculations and cutting‐edge characterizations, it is shown that dual Ni and Zn doping is responsible for a highly significant increase in HER activity of the host oxide. That is, the Ni dopants cluster around surface oxygen vacancy of the host oxide and provide an ideal electronic surface structure for hydrogen intermediate binding, while the Zn dopants distribute inside the host oxide and modulate the bulk electronic structure to boost electrical conduction. As a result, the dual‐doped Ni, Zn CoO nanorods achieve current densities of 10 and 20 mA cm −2 at overpotentials of, respectively, 53 and 79 mV. This outperforms reported state‐of‐the‐art metal oxide, metal oxide/metal, metal sulfide, and metal phosphide catalysts.

Ling, Tao↗
DOE OSTI2017

X-Ray Reflectometry of DMPS Monolayers on a Water Substrate

The molecular structure of dimyristoyl phosphatidylserine (DMPS) monolayers on a water substrate in different phase states has been investigated by X-ray reflectometry with a photon energy of ~8 keV. According to the experimental data, the transition from a two-dimensional expanded liquid state to a solid gel state (liquid crystal) accompanied by the ordering of the hydrocarbon tails C{sub 14}H{sub 27} of the DMPS molecule occurs in the monolayer as the surface pressure rises. The monolayer thickness is 20 ± 3 and 28 ± 2 Å in the liquid and solid phases, respectively, with the deflection angle of the molecular tail axis from the normal to the surface in the gel phase being 26° ± 8°. At least a twofold decrease in the degree of hydration of the polar lipid groups also occurs under two-dimensional monolayer compression. The reflectometry data have been analyzed using two approaches: under the assumption about the presence of two layers with different electron densities in the monolayer and without any assumptions about the transverse surface structure. Both approaches demonstrate satisfactory agreement between themselves in describing the experimental results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Surface modification of structural materials by low-energy high-current pulsed electron beam treatment

Microstructure formation in surface layers of pure titanium and ferritic-martensitic steel subjected to electron beam treatment is studied. It is shown that low energy high-current pulsed electron beam irradiation leads to the martensite structure within the surface layer of pure titanium. Contrary, the columnar ferrite grains grow during solidification of ferritic-martensitic steel. The effect of electron beam energy density on the surface morphology and microstructure of the irradiated metals is demonstrated.

36 MATERIALS SCIENCE↗