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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Janus Nanocages of Platinum-Group Metals and Their Use as Effective Dual-Electrocatalysts

Janus nanocages with distinctive platinum-group metals on the outer and inner surfaces can naturally catalyze at least two different reactions. In this work, we report a general method based on successive deposition and then selective etching for the facile synthesis of such nanocages. Herein, we have fabricated 11 different types of Janus nanocages characterized by a uniform size and well-defined {100} facets, together with porous, ultrathin, asymmetric walls up to 1.6 nm thick. When tested as dual-electrocatalysts toward oxygen reduction and evolution reactions, the Janus nanocages based on Pt and Ir exhibited superior activities depending on the thickness and relative position of the metal layer. Density functional theory studies suggest that the alloy composition and surface structure of the nanocages both play important roles in enhancing the electrocatalytic activities by modulating the stability of key reaction intermediates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Automated Experiments of Local Non–Linear Behavior in Ferroelectric Materials

An automated experiment in multimodal imaging to probe structural, chemical, and functional behaviors in complex materials and elucidate the dominant physical mechanisms that control device function is developed and implemented. Here, the emergence of non-linear electromechanical responses in piezoresponse force microscopy (PFM) is explored. Non-linear responses in PFM can originate from multiple mechanisms, including intrinsic material responses often controlled by domain structure, surface topography that affects the mechanical phenomena at the tip-surface junction, and the presence of surface contaminants. Using an automated experiment to probe the origins of non-linear behavior in ferroelectric lead titanate (PTO) and ferroelectric Al 0.93 B 0.07 N films, it is found that PTO shows asymmetric nonlinear behavior across a/c domain walls and a broadened high nonlinear response region around c/c domain walls. In contrast, for Al 0.93 B 0.07 N, well-poled regions show high linear piezoelectric responses, when paired with low non-linear responses regions that are multidomain show low linear responses and high nonlinear responses. It is shown that formulating dissimilar exploration strategies in deep kernel learning as alternative hypotheses allows for establishing the preponderant physical mechanisms behind the non-linear behaviors, suggesting that automated experiments can potentially discern between competing physical mechanisms. Furthermore, this technique can also be extended to electron, probe, and chemical imaging.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High-Resolution Imaging of Cellulose Organization in Cell Walls by Field Emission Scanning Electron Microscopy

Field emission scanning electron microscopy (FESEM) is a powerful tool for analyzing surface structures of biological and nonbiological samples. However, when it is used to study fine structures of nanometer-sized microfibrils of epidermal cell walls, one often encounters tremendous challenges to acquire clear and undistorted images because of two major issues: (1) Preparation of samples suitable for high resolution imaging; due to the delicateness of some plant materials, such as onion epidermal cell walls, many things can happen during sample processing, which subsequently result in damaged samples or introduce artifacts. (2) Difficulties to acquire clear images of samples which are electron-beam sensitive and prone to charging artifacts at magnifications over 100,000×. In this chapter we described detailed procedures for sample preparation and conditions for high-resolution FESEM imaging of onion epidermal cell walls. Lastly, the methods can be readily adapted for other wall materials.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Advances in the Application of Lasers in Materials Science, Chapter 5, Insights into Laser-Materials Interaction Through Modeling on Atomic and Macroscopic Scales

Computer simulations and theoretical analysis of laser-materials interactions are playing an increasingly important role in the advancement of modern laser technologies and broadening the range of laser applications. In this chapter, we first provide an overview of the current understanding of the laser coupling and transient variation of optical properties in metals, semiconductors and dielectrics, with the focus on the practical implications on the energy deposition and distribution in the irradiated targets. The continuum-level modeling of the dynamic evolution of laser-induced stresses, nonequilibrium phase transformations, and material redistribution within the laser spot are then discussed, and the need for the physical insights into the mechanisms and kinetics of highly nonequilibrium processes triggered by the laser excitation is highlighted. The physical insights can be provided by atomistic modeling, and several examples are discussed where large-scale molecular dynamics simulations are used for investigation of the mechanisms of the generation of crystal defects (vacancies, interstitials, dislocations, and twin boundaries) and the material redistribution responsible for the formation of laser-induced periodic surface structures in the single-pulse ablative regime. The need for the integrated computational approach fully accounting for the strong coupling between processes occurring at different time- and length-scales is highlighted.

Shugaev, Maxim V.↗
DOE OSTI2019

Pro-Degradant Effect of Talc Nanoparticles on Polypropylene Films

Pro-degradant effect of talc nanoparticles on degradation process of polypropylene (PP) films was studied. For this purpose, two talc minerals having different intrinsic characteristics and iron content were used. Films with 0, 1 and 5% w/w of talc were exposed to three different weathering scenarios: indoor, outdoor and accelerated aging. The extent of degradation in films was evaluated by analyzing chemical and surface structure as well as optical, thermal and mechanical properties. The presence of talc induced a greater degradation in nanocomposite films and this phenomenon was increased with nanoparticle concentration. Samples having talc with higher iron content were more affected by weathering conditions since iron impurities acted as promoters of the degradation process. Clearly, iron impure talc is a good environmentally friendly alternative as a pro-degradant additive for PP degradation as its low cost (less than PP) and sustainability since does not contain heavy metals.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Bimetallic Electrocatalysts for CO 2 Reduction

The increasing concentration of CO 2 in the atmosphere has caused various environmental issues. Utilizing CO 2 as the carbon feedstock to replace traditional fossil sources in commodity chemical production could be a potential solution to reduce CO 2 emissions. Electrochemical reduction of CO 2 has attracted much attention because it not only converts CO 2 into a variety of useful chemicals under mild reaction conditions but also can be powered by renewable electricity at remote locations. From this review article, we summarize recent literature works on the topic of bimetallic electrocatalysts for CO 2 reduction. Both selectivity and activity of bimetallic catalysts strongly depend on their compositions and surface structures. Tuning the properties of a bimetallic catalyst could result in a wide range of products, including carbon monoxide, hydrocarbons, carboxylate and liquid oxygenates. Here, by reviewing recent research efforts in the field of bimetallic electrocatalysts for CO 2 reduction, we aim to provide the community with a timely overview of current status of bimetallic CO 2 electrocatalysts and to stimulate new ideas to design better catalysts for more efficient CO 2 electrolysis processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Selective Catalytic Reduction of NO by NH 3 with WO 3 -TiO 2 Catalysts: Influence of Catalyst Synthesis Method

A series of supported WO 3 /TiO 2 catalysts was prepared by a new synthesis procedure involving co-precipitation of an aqueous TiO(OH) 2 and (NH 4 ) 10 W 12 O 41 *5H 2 O slurry under controlled pH conditions. The morphological properties, molecular structures, surface acidity and surface chemistry of the supported WO 3 /TiO 2 catalysts were determined with BET, in situ Raman, in situ IR and temperature-programmed surface reaction (TPSR) spectroscopy, respectively. Isotopic 18 O- 16 O exchange demonstrated that tungsten oxide was exclusively present as surface WO x species on the TiO 2 support with mono-oxo W=O coordination. In contrast to previous studies employing impregnation synthesis that found only surface one mono-oxo O=WO 4 site on TiO 2 , the co-precipitation procedure resulted in the formation of two distinct surface WO x species: mono-oxo O=WO 4 (~1010-1017 cm -1 ) on low defect density patches of TiO 2 and a second mono-oxo O=WO 4 (~983-986 cm -1 ) on high defect density patches of TiO 2 . The concentration of the second WO x surface species increases as a function of solution pH. Both surface WOx sites, however, exhibited the same NO/NH 3 SCR reactivity. The co-precipitated WO 3 -TiO 2 catalysts synthesized in alkaline solutions exhibited enhanced performance for the NO/NH 3 SCR reaction that is ascribed to the greater number of surface defects on the resulting TiO2 support. For the co-precipitated catalyst prepared at pH10, surface NH 4 + species on Br nsted acid sites were found to be more reactive than surface NH 3 * species on Lewis acid sites for SCR of NO with NH 3 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Influence of catalyst synthesis method on selective catalytic reduction (SCR) of NO by NH 3 with V 2 O 5 -WO 3 /TiO 2 catalysts

We compared the molecular structures, surface acidity and catalytic activity for NO/NH 3 /O 2 SCR of V 2 O 5 -WO 3 /TiO 2 catalysts for two different synthesis methods: co-precipitation of aqueous vanadium and tungsten oxide precursors with TiO(OH) 2 and by incipient wetness impregnation of the aqueous precursors on a reference crystalline TiO 2 support (P25; primarily anatase phase). Bulk analysis by XRD showed that co-precipitation results in small and/or poorly ordered TiO 2 (anatase) particles and that VO x and WO x do not form solid solutions with the bulk titania lattice. Surface analysis of the co-precipitated catalyst by High Sensitivity-Low Energy Ion Scattering (HS-LEIS) confirms that the VO x and WO x are surface segregated for the co-precipitated catalysts. In situ Raman and IR spectroscopy revealed that the vanadium and tungsten oxide components are present as surface mono-oxo O = VO 3 and O = WO 4 sites on the TiO 2 supports. Co-precipitation was shown for the first time to also form new mono-oxo surface VO 4 and WO 4 sites that appear to be anchored at surface defects of the TiO 2 support. IR analysis of chemisorbed ammonia showed the presence of both surface NH 3 * on Lewis acid sites and surface NH 4 +* on Brønsted acid sites. TPSR spectroscopy demonstrated that the specific SCR kinetics was controlled by the redox surface VO 4 species and that the surface kinetics was independent of TiO 2 synthesis method or presence of surface WO 5 sites. SCR reaction studies revealed that the surface WO5 sites possess minimal activity below ~325 °C and their primary function is to increase the adsorption capacity of ammonia. A relationship between the SCR activity and surface acidity was not found. The SCR reaction is controlled by the surface VO 4 sites that initiate the reaction at ~200 °C. The co-precipitated catalysts were always more active than the corresponding impregnated catalysts. Finally, we ascribe the higher activity of the co-precipitated catalysts to the presence of the new surface WO x sites associated surface defects on the TiO 2 support that increase the ammonia adsorption capacity.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Structure and magnetism in Ga-rich MnGa/GaN thin films and unexpected giant perpendicular anisotropy in the ultra-thin film limit

Here, we report structural, surface, and magnetic investigations of ferromagnetic Ga-rich MnGa thin and ultra-thin films grown on semiconducting GaN(0001) using molecular beam epitaxy. The Mn:Ga composition ratio is varied from ≈1 (stoichiometric) to ≈0.42 (very Ga-rich) for different samples. We find that the L1 0 MnGa phase is preserved down to a Mn:Ga ratio of ≈0.81. As the Ga concentration increases, we observe the coexistence of more Ga-rich phases, namely Mn3Ga5 and Mn2Ga5. Room temperature scanning tunneling microscopy imaging reveals highly epitaxial films, with atomically smooth and highly reconstructed surfaces. Magnetic characterizations show how the magnetic properties evolve with changing composition and that giant perpendicular magnetic anisotropy is induced by reducing the size of our films.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Role of defects on the surface properties of HfC

HfC has shown promise as a material for field emission due to the low work function of the (100) surface and a high melting point. Recently, HfC tips have exhibited unexpected failure after field emission at 2200K. Characterization of the HfC tips identified faceting of the parabolic tip dominated by coexisting (100) and (111) surfaces. To investigate this phenomenon, we used density functional theory (DFT) simulations to identify the role of defects and impurities (Ta, N, O) on HfC surface properties. Carbon vacancies increased the surface energy of the (100) surface from 2.35 J/m 2 to 4.75 J/m 2 and decreased the surface energy of the carbon terminated (111) surface from 8.75 J/m2 to 3.48 J/m 2 . Once 60% of the carbon on the (100) surface have been removed the hafnium terminated (111) surface becomes the lowest energy surface, suggesting that carbon depletion may cause these surfaces to coexist. The addition of Ta and N impurities to the surface are energetically favorable and decrease the work function, making them candidate impurities for improving field emission at high temperatures. Overall, DFT simulations have demonstrated the importance of understanding the role of defects on the surface structure and properties of HfC.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Triboelectric backgrounds to radio-based polar ultra-high energy neutrino (UHEN) experiments

Here, in the hopes of observing the highest-energy neutrinos (E EeV) populating the Universe, both past (RICE, AURA, ANITA) and current (RNO-G, ARIANNA, ARA and TAROGE-M) polar-sited experiments exploit the impulsive radio emission produced by neutrino interactions. In such experiments, rare single event candidates must be unambiguously identified above backgrounds. Background rejection strategies to date primarily target thermal noise fluctuations and also impulsive radio-frequency signals of anthropogenic origin. In this paper, we consider the possibility that ‘fake’ neutrino signals may also be generated naturally via the ‘triboelectric effect.’ This broadly describes any process in which force applied at a boundary layer results in displacement of surface charge, leading to the production of an electrostatic potential difference V. Wind blowing over granular surfaces such as snow can induce such a potential difference, with subsequent coronal discharge. Discharges over timescales as short as nanoseconds can then lead to radio-frequency emissions at characteristic MHz–GHz frequencies. Using data from various past (RICE, AURA, SATRA, ANITA) and current (RNO-G, ARIANNA and ARA) neutrino experiments, we find evidence for such backgrounds, which are generally characterized by: (a) a threshold wind velocity which likely depends on the experimental trigger criteria and layout; for the experiments considered herein, this value is typically $\mathscr{O}$(10 m/s), (b) frequency spectra generally shifted to the low-end of the frequency regime to which current radio experiments are typically sensitive (100–200 MHz), (c) for the strongest background signals, an apparent preference for discharges from above-surface structures, although the presence of more isotropic, lower amplitude triboelectric discharges cannot be excluded.

Background rejection↗
DOE OSTI2017

Sulfur redox reactions on nanostructured highly oriented pyrolytic graphite (HOPG) electrodes: Direct evidence for superior electrocatalytic performance on defect sites

Fundamental research of sulfur redox reactions on well-defined controlled model electrode surfaces can provide new information to design high-performance lithium-sulfur batteries. In this paper, we study the electrochemical reduction and oxidation of sulfur on the nanostructured HOPG electrodes with pure basal planes, step plans, and pure edge planes. Finally, our results directly indicate that electrochemical reduction and oxidation of sulfur is significantly affected by the carbon surface structure, namely, the electrochemical reversibility of sulfur redox reaction is much better on edge plane, compared with basal plane and step plane.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modified Coal Char Materials with High Rate Performance for Battery Applications

Global energy consumption has been rising since the early 2000s, and most of the energy supply still comes from burning fossil fuels. Considering the detrimental environmental impacts of fossil fuels, such as CO 2 emissions, it is crucial to develop clean energy technologies, such as storage devices that can advance long-term reversible and sustainable energy resources. In this work, we demonstrate the direct use of coal char in anodes tailored for both lithium-ion and sodium-ion batteries. The findings show that acid treatment followed by high-temperature argon annealing results in coal char particles with the desired porous structure, surface properties, and turbostratic nanodomains that deliver high reversible capacity and maintain good electrochemical performance at high rates up to 10C. Long-term cycling stability for 500 cycles can be achieved in cells comprising NMC cathodes at 1C with 73.2% capacity retention. In conclusion, this study sheds light on potential energy storage use cases for coal char outside its traditional utilization.

25 ENERGY STORAGE↗
DOE OSTI2016

Deep eutectic solvent approach towards nickel/nickel nitride nanocomposites

Nickel nitride is an attractive material for a broad range of applications including catalysis. However preparations and especially those targeting nanoscale particles remain a major challenge. Herein, we report a wet-chemical approach to produce nickel/nickel nitride nanocomposites using deep eutectic solvents. A choline chloride/urea deep eutectic solvent was used as a reaction medium to form gels containing nickel acetate tetrahydrate. Heat treatment of the gel in inert atmosphere forms nanoparticles embedded within a nitrogen-doped carbon matrix. Thermogravimetric analysis (TGA) and differential thermal analysis (DTA) were used to understand the decomposition profile of the precursors and to select pyrolysis temperatures located in regions of thermal stability. X-ray diffraction (XRD) confirmed the presence of metallic nickel, whereas X-ray photoelectron spectroscopy (XPS) suggested the existence of a nickel nitride surface layer. According to transmission electron microscopy (TEM) analysis these mixed phase, possibly core-shell type nanoparticles, have very defined facets. Furthermore, these materials represent a unique opportunity to tune catalytic properties of nickel-based catalysts through control of their composition, surface structure, and morphology; in addition to employing potential benefits of a nitrogen-doped carbon support.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Inorganic Chemistry Solutions to Semiconductor Nanocrystal Problems

The optoelectronic and chemical properties of semiconductor nanocrystals heavily depend on their composition, size, shape and internal structure, surface functionality, etc. Available strategies to alter these properties through traditional colloidal syntheses and ligand exchange methods place a premium on specific reaction conditions and surfactant combinations. In this invited review, we apply a molecular-level understanding of chemical precursor reactivity to reliably control the morphology, composition and intimate architecture (core/shell vs. alloyed) of semiconductor nanocrystals. We also describe our work aimed at achieving highly selective, low-temperature photochemical methods for the synthesis of semiconductor–metal and semiconductor–metal oxide photocatalytic nanocomposites. In addition, we describe our work on surface modification of semiconductor nanocrystal quantum dots using new approaches and methods that bypass ligand exchange, retaining the nanocrystal's native ligands and original optical properties, as well as on spectroscopic methods of characterization useful in determining surface ligand organization and chemistry. Using recent examples from our group and collaborators, we demonstrate how these efforts have lead to faster, wider and more systematic application of semiconductor nanocrystal-based materials to biological imaging and tracking, and to photocatalysis of unconventional substrates. We believe techniques and methods borrowed from inorganic chemistry (including coordination, organometallic and solid state chemistry) have much to offer in reaching a better understanding of the synthesis, functionalization and real-life application of such exciting materials as semiconductor nanocrystals (quantum dots, rods, tetrapods, etc.).

36 MATERIALS SCIENCE↗
DOE OSTI2022

Tuning bandgap and energy stability of Organic-Inorganic halide perovskites through surface engineering

Organohalide perovskite with a variety of surface structures and morphologies have shown promising potential owing to the choice of the type of heterostructure dependent stability. We systematically investigate and discuss the impact of 2-dimensional molybdenum-disulphide (MoS 2 ), molybdenum-diselenide (MoSe 2 ), tungsten-disulphide (WS 2 ), tungsten-diselenide (WSe 2 ), boron-nitiride (BN) and graphene monolayers on bandgap and energy stability of organic–inorganic halide perovskites. We found that MAPbI 3 deposited on BN-ML shows room temperature stability (-25 meV ~ 300 K) with an optimal bandgap of ~ 1.68 eV. The calculated absorption coefficient also lies in the visible-light range with a maximum of 4.9 × 10 4 cm –1 achieved at 2.8 eV photon energy. Furthermore, on the basis of our calculations, we suggest that the encapsulation of an organic–inorganic halide perovskite monolayers by semiconducting monolayers potentially provides greater flexibility for tuning the energy stability and the bandgap.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Impact of induced seismic events on seal integrity, Texas Gulf Coast

Recent publications have suggested that large-scale CO 2 injection could trigger earthquakes and that even small- to moderate-sized earthquakes may threaten the seal integrity of the injection zone, and potentially damage buildings and other surface structures. In this study, we compared seal thickness to estimated fault displacement due to a single hypothetical seismic event in a selected area of the Texas Gulf Coast comprising an offshore strip of state waters along two Texas counties. To evaluate the slip generated by a single seismic event, we compiled well log information on shale/sand sequences and seismic information on fault geometric characteristics of a section of Lower Miocene age. The section is thousands of feet thick and is overlain and underlain by marine shales (Amph. B and Anahuac, respectively) that are relatively easy to correlate between wells. The Amph. B. shale is the secondary and ultimate seal for all injection intervals in the Lower Miocene. Given its thickness, no realistic seismic event or small series of seismic events will offset it significantly. However, this may not be true of smaller local primary seals. An analysis of geophysical logs of a total of 71 wells yielded a total of 2,871 sand / shale binary intervals. An analysis of the dedicated 3D seismic survey counted 723 fault traces at five roughly horizontal horizons within the Lower Miocene Fault displacement estimated using the product of the fault length times an uncertain multiplier coefficient assumed to follow a triangular distribution with a 10 -3 to 10 -5 range and a mode of 8 × 10 -5 . We then compared estimated single-event fault displacements to seal thicknesses by means of a Monte-Carlo analysis. Only 1.8% of thickness/displacement pairs display a displacement greater than 20% of the seal thickness. Only 0.26% of the pairs result in a displacement of half the seal thickness and only 0.05% of thickness/displacement pairs result in a clear seal rupture. The next step was to compare the magnitude of the event generated by such a displacement to documented magnitudes of “large” earthquakes generated by waterflooding and fluid disposal. Based on this analysis, we conclude that seismicity that may arise from CO 2 injection appears not to be a serious complication for CO 2 storage integrity, at least in the Gulf Coast area.

54 ENVIRONMENTAL SCIENCES↗