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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Investigation of sodium insertion–extraction in olivine Na x FePO 4 (0 ≤ x ≤ 1) using first-principles calculations

Olivine NaFePO4 has recently attracted the attention of the scientific community as a promising cathode material for Na-ion batteries. In this work we combine density functional theory (DFT) calculations and high resolution synchrotron X-ray diffraction (HRXRD) experiments to study the phase stability of NaxFePO4 along the whole range of sodium compositions (0 ≤ x ≤ 1). DFT calculations reveal the existence of two intermediate structures governing the phase stability at x = 2/3 and x = 5/6. This is in contrast to isostructural LiFePO4, which is a broadly used cathode in Li-ion batteries. Na2/3FePO4 and Na5/6FePO4 ground states both align vacancies diagonally within the ab plane, coupled to a Fe2+/Fe3+ alignment. HRXRD data for NaxFePO4 (2/3 < x < 1) materials show common superstructure reflections up to x = 5/6 within the studied compositions. The computed intercalation voltage profile shows a voltage difference of 0.16 V between NaFePO4 and Na2/3FePO4 in agreement with the voltage discontinuity observed experimentally during electrochemical insertion.

Saracibar, A.↗
DOE OSTI2020

Targeted synthesis and reaction mechanism discussion of Mo 2 C based insertion-type electrodes for advanced pseudocapacitors

Mo 2 C is one of the few compounds that possess good electronic conductivity. Meanwhile, it possesses a natural 1D zigzag tunnel structure that is ideally suited for fast ion diffusion. Here, an effective approach is demonstrated for fabrication of structurally stable N-doped Mo 2 C/C nanobelts. They demonstrate high and fast energy storage ability with initial capacitances of 1139 C g -1 at 1 mV s-1, 151 C g -1 at an extremely high scan rate of 2000 mV s -1 and 208 C g -1 at a discharge current density of 200 A g -1 . After electrochemical activation of cycling, the capacity is continuously enhanced and much higher capacitances of 2523 C g -1 at 1 mV s -1 and 1403 C g -1 at 50 A g -1 are achieved after 15,000 cycles at 50 mV s -1 . Using the power law, it is evaluated that a surface-controlled capacitive process makes the main contribution to the capacity, which is over 90% when the scan rates are higher than 10 mV s -1 and still high as 73% at 1 mV s -1 . From in situ synchrotron XRD, it is found that there is a negligible change in the crystal structure and volume during charging/discharging, reflecting an insertion-type charge storage mechanism.

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

Probing borafluorene B–C bond insertion with gold acetylide and azide

In this study, the reaction of Ph 3 PAuN 3 with 9-Ph-9-borafluorene resulted in complexation of the azide to boron while a gold acetylide reacted with 9-Ph-9-borafluorene to insert the acetylide carbon to access a six-membered boracycle with an exocyclic double bond.

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

Realization of compressively strained GaN films grown on Si(110) substrates by inserting a thin AlN/GaN superlattice interlayer

We investigate the strain properties of GaN films grown by plasma-assisted molecular beam epitaxy on Si(110) substrates. It is found that the strain of the GaN film can be converted from a tensile to a compressive state simply by inserting a thin AlN/GaN superlattice structure (SLs) within the GaN film. The GaN layers seperated by the SLs can have different strain states, which indicates that the SLs plays a key role in the strain modulation during the growth and the cooling down processes. Using this simple technique, we grow a crack-free GaN film exceeding 2-{mu}m-thick. The realization of the compressively strained GaN film makes it possible to grow thick GaN films without crack generation on Si substrates for optic and electronic device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Theoretical prediction of rare gas inserted hydronium ions: HRgOH{sub 2}{sup +}

A possibility of existence of new species through insertion of a rare gas atom in hydronium ion resulting into HRgOH{sub 2}{sup +} cation (Rg = He, Ar, Kr, and Xe) has been explored by using various ab initio quantum chemical techniques. Structure, harmonic vibrational frequencies, stability, and charge distribution of HRgOH{sub 2}{sup +} species as obtained using density functional theory, second order Moller-Plesset perturbation theory, and coupled-cluster theory based methods are reported in this work. All the calculated results suggest that the HRgOH{sub 2}{sup +} species are stable enough with respect to all the dissociation channels, except the 2-body dissociation path (H{sub 3}O{sup +}+ Rg). Nevertheless, this 2-body dissociation channel connected through the relevant transition state is associated with a finite barrier, which in turn would prevent the metastable species in transforming to global minimum products. The calculated values of topological properties within the framework of quantum theory of atoms-in-molecules are found to be consistent with the bond length values. Structural and energetic parameters clearly suggest that it might be possible to prepare and characterize the HRgOH{sub 2}{sup +} species (except HHeOH{sub 2}{sup +}) using electron bombardment matrix isolation technique in a way similar to that of the preparation of (Rg{sub 2}H){sup +} or mixed (RgHRg{sup Prime }){sup +} cations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Effect of CoFe insertion in Co{sub 2}MnSi/CoFe/n-GaAs junctions on spin injection properties

The CoFe thickness (t{sub CoFe}) dependence of spin injection efficiency was investigated for Co{sub 2}MnSi/CoFe/n-GaAs junctions. The ΔV{sub NL}/I value, which is a measure of spin injection efficiency, strongly depended on t{sub CoFe}, where ΔV{sub NL} is the amplitude of a nonlocal spin-valve signal, and I is an injection current. Importantly, the maximum value of ΔV{sub NL}/I for a Co{sub 2}MnSi/CoFe/n-GaAs junction was one order of magnitude higher than that for a CoFe/n-GaAs junction, indicating that a Co{sub 2}MnSi electrode works as a highly polarized spin source. No clear spin signal, on the other hand, was observed for a Co{sub 2}MnSi/n-GaAs junction due to diffusion of Mn atoms into the GaAs channel. Secondary ion mass spectrometry analysis indicated that the CoFe insertion effectively suppressed the diffusion of Mn into GaAs, resulting in improved spin injection properties compared with those for a Co{sub 2}MnSi/n-GaAs junction.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Comparative ion insertion study into a nanostructured vanadium oxide in aqueous salt solutions

We present a comparative study for the electrochemical insertion of different cations into a nanostructured vanadium oxide material. The oxide is hydrothemally synthesized and electrically characterized by variable temperature measurements. The electrochemical reactions are performed in aqueous chloride solutions of lithium, sodium, potassium, and ammonium, and the electrochemical behavior of various cycles are correlated with visual changes in the vanadium oxide nanosheets as observed by scanning electron microscopy. We note an increase in the specific charge per cycle in the cases of sodium and ammonium ions only, correlated with minimal physical changes to the nanosheets. The differing behavior of the various ions has implications for their use in electrical energy storage applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Grain size engineering for ferroelectric Hf{sub 0.5}Zr{sub 0.5}O{sub 2} films by an insertion of Al{sub 2}O{sub 3} interlayer

The degradation of ferroelectric (FE) properties of atomic layer deposited Hf{sub 0.5}Zr{sub 0.5}O{sub 2} films with increasing thickness was mitigated by inserting 1 nm-thick Al{sub 2}O{sub 3} interlayer at middle position of the thickness of the FE film. The large P{sub r} of 10 μC/cm{sup 2}, which is 11 times larger than that of single layer Hf{sub 0.5}Zr{sub 0.5}O{sub 2} film with equivalent thickness, was achieved from the films as thick as 40 nm. The Al{sub 2}O{sub 3} interlayer could interrupt the continual growth of Hf{sub 0.5}Zr{sub 0.5}O{sub 2} films, and the resulting decrease of grain size prevented the formation of non-ferroelectric monoclinic phase. The Al{sub 2}O{sub 3} interlayer also largely decreased the leakage current of the Hf{sub 0.5}Zr{sub 0.5}O{sub 2} films.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Electron density modification in ionospheric E layer by inserting fine dust particles

In this paper, we have developed the kinetics of E-region ionospheric plasma comprising of fine dust grains and shown that the electron density in E-layer can purposely be reduced/enhanced up to desired level by inserting fine dust particles of appropriate physical/material properties; this may certainly be promising for preferred rf-signal processing through these layers. The analytical formulation is based on average charge theory and includes the number and energy balance of the plasma constituents along with charge balance over dust particles. The effect of varying number density, work function, and photo-efficiency of dust particles on ionospheric plasma density at different altitude in E-layer has been critically examined and presented graphically.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗