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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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Amorphous Metal Fluoride Passivation Coatings Prepared by Atomic Layer Deposition on LiCoO 2 for Li-Ion Batteries
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Atomically Precise Growth of Catalytically Active Cobalt Sulfide on Flat Surfaces and within a Metal–Organic Framework via Atomic Layer Deposition
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Unlocking the Catalytic Potential of TiO 2 -Supported Pt Single Atoms for the Reverse Water–Gas Shift Reaction by Altering Their Chemical Environment
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Robust, Functional Nanocrystal Solids by Infilling with Atomic Layer Deposition
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Atomic-scale thermocapillary flow in focused ion beam milling
Focused ion beams provide a means of nanometer-scale manufacturing and material processing, which is used for applications such as forming nanometer-scale pores in thin films for DNA sequencing. We investigate such a configuration with Ga{sup +} bombardment of a Si thin-film target using molecular dynamics simulation. For a range of ion intensities in a realistic configuration, a recirculating melt region develops, which is seen to flow with a symmetrical pattern, counter to how it would flow were it driven by the ion momentum flux. Such flow is potentially important for the shape and composition of the formed structures. Relevant stress scales and estimated physical properties of silicon under these extreme conditions support the importance thermocapillary effects. A flow model with Marangoni forcing, based upon the temperature gradient and geometry from the atomistic simulation, indeed reproduces the flow and thus could be used to anticipate such flows and their influence in applications.
Velocity map imaging of O-atom products from UV photodissociation of the CH{sub 2}OO Criegee intermediate
UV excitation of jet-cooled CH{sub 2}OO X{sup 1}A′ to the excited B{sup 1}A′ electronic states results in dissociation to two spin-allowed product channels: H{sub 2}CO X{sup 1}A{sub 1} + O {sup 1}D and H{sub 2}CO a{sup 3}A″ + O {sup 3}P. In this study, the higher energy H{sub 2}CO a{sup 3}A″ + O {sup 3}P channel is characterized by velocity map imaging and UV action spectroscopy, in both cases utilizing 2 + 1 resonance enhanced multiphoton ionization detection of O {sup 3}P products, which complements a prior experimental study on the lower energy H{sub 2}CO X{sup 1}A{sub 1} + O {sup 1}D channel [Lehman et al., J. Chem. Phys. 139, 141103 (2013)]. Anisotropic angular distributions indicative of rapid dissociation are obtained at 330 and 350 nm, along with broad and unstructured total kinetic energy distributions that provide insight into the internal excitation of the H{sub 2}CO a{sup 3}A″ co-fragment. A harmonic normal mode analysis points to significant vibrational excitation of the CH{sub 2} wag and C–O stretch modes of the H{sub 2}CO a{sup 3}A″ fragment upon dissociation. At each UV wavelength, the termination of the kinetic energy distribution reveals the energetic threshold for the H{sub 2}CO a{sup 3}A″ + O {sup 3}P product channel of ca. 76 kcal mol{sup −1} (378 nm) and also establishes the dissociation energy from CH{sub 2}OO X{sup 1}A′ to H{sub 2}CO X{sup 1}A{sub 1} + O{sup 1}D products of D{sub 0} ≤ 49.0 ± 0.3 kcal mol{sup −1}, which is in accord with prior theoretical studies. The threshold for the H{sub 2}CO a{sup 3}A″ + O {sup 3}P channel is also evident as a more rapid falloff on the long wavelength side of the O {sup 3}P action spectrum as compared to the previously reported UV absorption spectrum for jet-cooled CH{sub 2}OO [Beames et al., J. Am. Chem. Soc. 134, 20045 (2012)]. Modeling suggests that the O {sup 3}P yield increases uniformly from 378 to 300 nm.
Atomic chemistry in turbulent astrophysical media. I. EFFECT OF Atomic cooling
We carry out direct numerical simulations of turbulent astrophysical media that explicitly track ionizations, recombinations, and species-by-species radiative cooling. The simulations assume solar composition and follows the evolution of hydrogen, helium, carbon, oxygen, sodium, and magnesium, but they do not include the presence of an ionizing background. In this case, the medium reaches a global steady state that is purely a function of the one-dimensional turbulent velocity dispersion, σ{sub 1D}, and the product of the mean density and the driving scale of turbulence, nL. Our simulations span a grid of models with σ{sub 1D} ranging from 6 to 58 km s{sup −1} and nL ranging from 10{sup 16} to 10{sup 20} cm{sup −2}, which correspond to turbulent Mach numbers from M = 0.2 to 10.6. The species abundances are well described by single-temperature estimates whenever M is small, but local equilibrium models can not accurately predict the global equilibrium abundances when M≳1. To allow future studies to account for nonequilibrium effects in turbulent media, we gather our results into a series of tables, which we will extend in the future to encompass a wider range of elements, compositions, and ionizing processes.
Dynamics of iron atoms across the pressure-induced Invar transition in Pd 3 Fe
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Strain Control of Magnetism in Graphene Decorated by Transition-Metal Atoms
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Effective Control of the Charge and Magnetic States of Transition-Metal Atoms on Single-Layer Boron Nitride
Developing approaches to effectively control the charge and magnetic states is critical to the use of magnetic nanostructures in quantum information devices but is still challenging. Here we suggest that the magnetic and charge states of transition-metal (TM) doped single-layer boron-nitride (SLBN) systems can be easily controlled by the (internal) defect engineering and (external) electric fields (E{sub ext}). The relative positions and symmetries of the in-gap levels induced by defect engineering and the TM d-orbital energy levels effectively determine the charge states and magnetic properties of the TM/SLBN system. Remarkably, the application of an E{sub ext} can easily control the size of the crystal field splitting of the TM d orbitals and thus, leading to the spin crossover in TM/SLBN, which could be used as E{sub ext}-driven nonvolatile memory devices. Our conclusion obtained from TM/SLBN is valid generally in other TM adsorbed layered semiconductors.
Performance of Polymer Electrolyte Fuel Cell Electrodes with Atomically Dispersed (AD) Fe-C-N ORR Catalyst
Activity of (AD)Fe-N-C catalyst with low Fe content is investigated in differential cells prepared by hot pressing anode gas diffusion electrodes (0.2 mgPt/cm2) to N211 membrane and brush painting the cathode catalyst ink. Polarization curves obtained in H2/O2 show double Tafel slopes which, in conjunction with the redox potential observed in cyclic voltammetry traces, forms the basis for a distributed ORR (oxygen reduction reaction) kinetic model with potential-dependent available sites. Application of this model to polarization data in H2/air provides the basis for formulating an oxygen transport model and leads to 7.7 ± 0.6 mA/cm2 catalyst activity at 0.9 V, 31.5-34.3 mA/cm2 cell performance at 0.8 V, and 0.8-2 s/cm O2 transport resistance. A coupled kinetic, O2 transport and proton transport illustrates the projected improvements needed in catalyst activity and electrode structure to approach the automotive target of 1000 mW/cm2 stack power density while meeting the 1.45 kW/oC heat rejection constraint at 1.5 cathode stoichiometry. The model indicates that we need twelve-fold higher mass activity for reducing the kinetic losses, doubling of active site density and an engineered electrode structure for 50% lower proton transport resistance, as well as a 50% reduction in electrode thickness to limit the O2 transport losses
Atomic chemistry in turbulent astrophysical media II: Effect of the redshift zero metagalactic background
Here, we carry out direct numerical simulations of turbulent astrophysical media exposed to the redshift zero metagalactic background. The simulations assume solar composition and explicitly track ionizations, recombinations, and ion-by-ion radiative cooling for hydrogen, helium, carbon, nitrogen, oxygen, neon, sodium, magnesium, silicon, sulfur, calcium, and iron. Each run reaches a global steady state that depends not only on the ionization parameter, $U,$ and mass-weighted average temperature, ${T}_{{\rm{MW}}},$ but also on the one-dimensional turbulent velocity dispersion, ${\sigma }_{{\rm{1D}}}$. We carry out runs that span a grid of models with U ranging from 0 to 10 –1 and ${\sigma }_{{\rm{1D}}}$ ranging from 3.5 to 58 km s –1 , and we vary the product of the mean density and the driving scale of the turbulence, ${nL},$ which determines the average temperature of the medium, from ${nL}={10}^{16}$ to ${nL}={10}^{20}$ cm –2 . The turbulent Mach numbers of our simulations vary from $M\approx 0.5$ for the lowest velocity dispersion cases to $M\approx 20$ for the largest velocity dispersion cases. When $M\lesssim 1,$ turbulent effects are minimal, and the species abundances are reasonably described as those of a uniform photoionized medium at a fixed temperature. On the other hand, when $M\gtrsim 1,$ dynamical simulations such as the ones carried out here are required to accurately predict the species abundances. We gather our results into a set of tables to allow future redshift zero studies of the intergalactic medium to account for turbulent effects.
Atomic Layer Engineering of Perovskite Oxides for Chemically Sharp Heterointerfaces
Abstract not provided
In Situ Atomic-Scale Imaging of Phase Boundary Migration in FePO 4 Microparticles During Electrochemical Lithiation
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Atomic-Level-Designed Catalytically Active Palladium Atoms on Ultrathin Gold Nanowires
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Nucleic Acid-Modified Nanostructures as Programmable Atom Equivalents: Forging a New “Table of Elements”
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Three-Dimensional Structural Analysis of MgO-Supported Osmium Clusters by Electron Microscopy with Single-Atom Sensitivity
Size, shape, nuclearity: Aberration-corrected scanning transmission electron microscopy was used to determine the 3D structures of MgO-supported Os3, Os4, Os5, and Os10 clusters, which have structures nearly matching those of osmium carbonyl compounds with known crystal structures. The samples are among the best-defined supported catalysts.