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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A heterogeneous iridium single-atom-site catalyst for highly regioselective carbenoid O–H bond insertion

Transition-metal-catalysed carbenoid insertion of hydroxyl groups represents a robust and versatile method to forge C–O bonds. Achieving site-selective functionalization of alcohols using this transformation has undoubted synthetic value but remains challenging. Here we report a strategy for selective carbenoid O–H insertion that exploits an engineered heterogeneous iridium single-atom catalyst, thus providing opportunities for organic transformations by merging material science and catalysis. This catalytic protocol delivers excellent selectivities (up to 99:1) for the functionalization of aliphatic over phenolic O–H bonds, whereas the analogous homogeneous catalyst, Ir(ttp)COCl (ttp = 5,10,15,20-tetra-p-tolylporphyrinato), provided modest preferences. Density-functional-theory calculations suggest that the site-selectivity derives from the lower oxidation state of the iridium metal centre in the heterogeneous catalyst and its impact on the absorption energies of the reactants. These results showcase an example of a heterogeneous single-atom catalyst providing superior site-selectivity and provide a complementary strategy to address challenges in catalysis for organic synthesis. [Figure not available: see fulltext.]

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

A smart strategy to fabricate Ru nanoparticle inserted porous carbon nanofibers as highly efficient levulinic acid hydrogenation catalysts

Herein, we first put forward a smart strategy to in situ fabricate Ru nanoparticle (NP) inserted porous carbon nanofibers by one-pot conversion of Ru-functionalized metal organic framework fibers. Such fiber precursors are skillfully constructed by cooperative assembly of different proportional RuCl3 and Zn(Ac)2·2H2O along with trimesic acid (H3BTC) in the presence of N,N-dimethylformamide. The following high-temperature pyrolysis affords uniform and evenly dispersed Ru NPs (ca. 12-16 nm), which are firmly inserted into the hierarchically porous carbon nanofibers formed simultaneously. The resulting Ru-carbon nanofiber (Ru-CNF) catalysts prove to be active towards the liquid-phase hydrogenation of levulinic acid (LA) to γ-valerolactone (GVL), a biomass-derived platform molecule with wide applications in the preparation of renewable chemicals and liquid transportation fuels. The optimal GVL yield of 96.0% is obtained, corresponding to a high activity of 9.23 molLAh–1gRu–1, 17 times of that using the commercial Ru/C catalyst. Moreover, the Ru-CNF catalyst is extremely stable, and can be cycled up to 7 times without significant loss of reactivity. Our strategy demonstrated here reveals new possibilities to make proficient metal catalysts, and provides a general way to fabricate metal-carbon nanofiber composites available for other applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Facile Insertion of Ethylene into a Group 14 Element-Carbon Bond: Effects of the HOMO-LUMO Energy Gap on Reactivity

The diarylstannylenes, Sn(Ar iPr 4 ) 2 and Sn(Ar iPr 6 ) 2 , (Ar iPr 4 = C 6 H 3 -2,6-(C 6 H 3 -2,6- i Pr 2 ) 2 , Ar iPr 6 = C 6 H 3 -2,6-(C 6 H 2 -2,4,6- i Pr 3 ) 2 ), undergo a facile migratory insertion reaction with ethylene at 60 °C to afford the alkyl aryl stannylenes Ar iPr 4 SnCH 2 CH 2 Ar iPr 4 and Ar iPr 6 SnCH 2 CH 2 Ar iPr 6 which were characterized via 1 H, 13 C and 119 Sn NMR, UV-vis and IR spectroscopy, as well as by X-ray crystallography. In this work, quantum mechanical calculations were performed, and two potential mechanisms were identified, with a migratory insertion reaction pathyway being energetically preferred.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Nanoribbons or weakly connected acenes? The influence of pyrene insertion on linearly extended ring systems

Derived from the lateral fusion of benzene rings, acenes are a class of π-conjugated molecules containing a single aromatic sextet, where system size is inversely correlated with chemical stability. In the pursuit of creating graphene nanoribbons/nanowires, several extended-ring structures have been synthesized through linear combinations of azaacenes and pyrene. Importantly, these extended systems demonstrate enhanced chemical stability and allow for the construction of macromolecular-sized structures. In this report we present a combined quantum-chemical and experimental study to reveal the cost of these improved characteristics in fully carbon-based systems. The results clearly show that pyrene moieties inserted among acene units do not result in long acene-like structures, rather the pyrene-inserted acene is, electronically, a series of (nearly) isolated acenes. The origin of pyrene's electronic blocking effect and implications on oxidized and photoexcited states of these extended-ring systems are detailed. The results of this investigation definitively show that coupling pyrene in an orthogonal orientation (through the 4, 5/9, 10 positions or e/l faces) to acenes should be eschewed if nanographene-/nanowire-like structures are desired.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Adhesion strength of sputtered TiAlN-coated WC insert tool

The adhesion strength of TiAlN coating that deposited by using DC magnetron sputtering on WC insert tool are studied. TiAlN coating are deposited on Tungsten Carbide (WC) insert tool by varying negatively substrate bias from 79 to 221 volt and nitrogen flow rate from 30 to 72 sccm. The adhesion strength are obtained by using Rockwell indentation test method with a Brale diamond at applied load of 60,100 and 150 kgf. The lateral diameter of indentation is plotted on three different applied loads and the adhesion strength of TiAlN coating was obtained from the curved slopes at 100 and 150 kgf. The lower curve slop indicated better adhesion strength. The results shows that the adhesion strength of sputterred TiAlN coating tend to increase as the negatively substrate bias and nitrogen flow rate are increased.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Selective area growth and characterization of GaN nanocolumns, with and without an InGaN insertion, on semi-polar (11–22) GaN templates

The aim of this work is the selective area growth (SAG) of GaN nanocolumns, with and without an InGaN insertion, by molecular beam epitaxyon semi-polar (11–22) GaN templates. The high density of stacking faults present in the template is strongly reduced after SAG. A dominant sharp photoluminescence emission at 3.473 eV points to high quality strain-free material. When embedding an InGaN insertion into the ordered GaN nanostructures, very homogeneous optical properties are observed, with two emissions originating from different regions of each nanostructure, most likely related to different In contents on different crystallographic planes.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Schottky barrier height reduction for metal/n-InP by inserting ultra-thin atomic layer deposited high-k dielectrics

Fermi level pinning at metal/n-InP interface and effective Schottky barrier height (Φ{sub B,eff}) were optimized by inserting ultrathin dielectrics in this work. Comparing the inserted monolayer and bilayer high-k dielectrics, we demonstrated that the introduction of bilayer dielectrics can further reduce Φ{sub B,eff} (from 0.49 eV to 0.22 eV) than the monolayer dielectric (from 0.49 eV to 0.32 eV) even though the overall dielectric thickness was thicker. The additional dipole formed at high-k/high-k interfaces could be used to expound the mechanism. This work proposed an effective solution to reduce resistance contacts for InP based transistors and Schottky barrier transistors.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Design parameters and commissioning of vertical inserts used for testing the XFEL superconducting cavities

The European XFEL is a new research facility currently under construction at DESY in the Hamburg area in Germany. From 2015 on, it will generate extremely intense X-ray flashes that will be used by researchers from all over the world. The superconducting XFEL linear accelerator consists of 100 accelerator modules with more than 800 RF-cavities inside. The accelerator modules, superconducting magnets and cavities will be tested in the accelerator module test facility (AMTF). This paper gives an overview of the design parameters and the commissioning of the vertical insert, used in two cryostats (XATC) of the AMTF-hall. The Insert serves as a holder for 4 nine-cell cavities. This gives the possibility to cool down 4 cavities to 2K in parallel and, consequently, to reduce the testing time. The following RF measurement, selected as quality check, will be done separately for each cavity. Afterwards the cavities will be warmed up again and will be sent to the accelerator module assembly.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Cryogenic test of the 4 K / 2 K insert for the ARIEL e-Linac cryomodule

The ARIEL project at TRIUMF requires a 50 MeV superconducting electron linac consisting of five nine cell 1.3 GHz cavities divided into three cryomodules with one, two and two cavities in each module respectively. LHe is distributed in parallel to each module at 4 K and at ∼1.2 bar. Each module has a cryogenic insert on board that receives the 4 K liquid and produces 2 K into a cavity phase separator. The module combines a 4 K phase separator, a plate and fin heat exchanger from DATE and a J-T valve expanding into the 2 K phase separator. The unit also supplies 4 K liquid to thermal intercepts in the module in siphon loops that return the vaporized liquid to the 4 K reservoir. For testing purposes the unit is outfitted with a dummy 2 K phase separator and thermal intercepts with variable heaters that mimic the final heat loads in order to test the cryogenic performance. The design of the 4 K / 2 K insert, the results of the cold tests and a summary of the test infrastructure including cryogenics services will be presented.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Fermi-level depinning and contact resistance reduction in metal/n-Ge junctions by insertion of W-encapsulating Si cluster films

We demonstrate Fermi-level depinning in metal/Ge junctions and a significant reduction of specific contact resistivity of n-Ge by inserting an ultra-thin semiconducting Si-rich W silicide film (WSi{sub n}, n = 12–14) composed of W-encapsulating Si clusters. Dependence of the specific contact resistivity on the electron Schottky barrier height followed the ideal exponential relation for various contact metal species. This result indicates that the insertion of the WSi{sub n} film provides a negligible contribution to contact resistivity because its tunneling resistance is very low owing to the low offset of the conduction band edge of Ge.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Stability improvement of organic light emitting diodes by the insertion of hole injection materials on the indium tin oxide substrate

The degradation of organic light-emitting diodes (OLEDs) is a very complex issue, which might include interfacial charge accumulation, material diffusion, and electrical-induced chemical reaction during the operation. In this study, the origins of improvement in device stability from inserting a hole injection layer (HIL) at the indium tin oxide (ITO) anode are investigated. The results from aging single-layer devices show that leakage current increases in the case of ITO/hole transport layer contact, but this phenomenon can be prevented by inserting molybdenum oxide (MoO{sub 3}) or 1,4,5,8,9,11-hexaazatriphenylene hexacarbonitrile (HAT-CN{sub 6}) as an HIL. Moreover, X-ray photoemission spectroscopy suggests that the diffusion of indium atoms and active oxygen species can be impeded by introducing MoO{sub 3} or HAT-CN{sub 6} as an HIL. These results reveal that the degradation of OLEDs is related to indium and oxygen out-diffusion from the ITO substrates, and that the stability of OLEDs can be improved by impeding this diffusion with HILs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Spectral photoresponse of ZnSe/GaAs(001) heterostructures with CdSe ultra-thin quantum well insertions

We present a study of the spectral photoresponse (SPR) of ZnSe/GaAs(001) heterostructures for different ZnSe film thickness with and without CdSe ultra-thin quantum well (UTQW) insertions. We observe a significant increase of the SPR of heterostructures containing 3 monolayer thick CdSe UTQW insertions; these results encourage their use in photodetectors and solar cells.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

The comprehensive study and the reduction of contact resistivity on the n-InGaAs M-I-S contact system with different inserted insulators

Five different kinds of insulators including BaTiO{sub 3}, TiO{sub 2}, Al{sub 2}O{sub 3}, CdO and ZnO on the n-type InGaAs metal-insulator-semiconductor (M-I-S) ohmic contact structure are studied. The effect for the dielectric constant (ε) of inserted insulator and the conduction band offset (CBO) between an insulator and semiconductor substrate is analyzed by a unified M-I-S contact model. Based on the theoretical model and experimental data, we demonstrates that the inserted ZnO insulator with the high electron affinity and the low CBO (∼0.1 eV) to the InGaAs substrate results in ∼10 times contact resistivity reduction, even the ε of ZnO is not pretty high (∼10)

36 MATERIALS SCIENCE↗
DOE OSTI2015

Interface engineering in epitaxial growth of layered oxides via a conducting layer insertion

There is a long-standing challenge in the fabrication of layered oxide epitaxial films due to their thermodynamic phase-instability and the large stacking layer number. Recently, the demand for high-quality thin films is strongly pushed by their promising room-temperature multiferroic properties. Here, we find that by inserting a conducting and lattice matched LaNiO{sub 3} buffer layer, high quality m = 5 Bi{sub 6}FeCoTi{sub 3}O{sub 18} epitaxial films can be fabricated using the laser molecular beam epitaxy, in which the atomic-scale sharp interface between the film and the metallic buffer layer explains the enhanced quality. The magnetic and ferroelectric properties of the high quality Bi{sub 6}FeCoTi{sub 3}O{sub 18} films are studied. This study demonstrates that insertion of the conducting layer is a powerful method in achieving high quality layered oxide thin films, which opens the door to further understand the underline physics and to develop new devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Magnetoelectric coupling and spin-dependent tunneling in Fe/PbTiO{sub 3}/Fe multiferroic heterostructure with a Ni monolayer inserted at one interface

We report on first-principles calculations of a Ni monolayer inserted at one interface in the epitaxial Fe/PbTiO{sub 3}/Fe multiferroic heterostructure, focusing on the magnetoelectric coupling and the spin-dependent transport properties. The results of magnetoelectric coupling calculations reveal an attractive approach to realize cumulative magnetoelectric effects in the ferromagnetic/ferroelectric/ferromagnetic superlattices. The underlying physics is attributed to the combinations of several different magnetoelectric coupling mechanisms such as interface bonding, spin-dependent screening, and different types of magnetic interactions. We also demonstrate that inserting a Ni monolayer at one interface in the Fe/PbTiO{sub 3}/Fe multiferroic tunnel junction is an efficient method to produce considerable tunneling electroresistance effect by modifying the tunnel potential barrier and the interfacial electronic structure. Furthermore, coexistence of tunneling magnetoresistance and tunneling electroresistance leads to the emergence of four distinct resistance states, which can be served as a multistate-storage device. The complicated influencing factors including bulk properties of the ferromagnetic electrodes, decay rates of the evanescent states in the tunnel barrier, and the specific interfacial electronic structure provide us promising opportunities to design novel multiferroic tunnel junctions with excellent performances.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Suppression of surface segregation of the phosphorous δ-doping layer by insertion of an ultra-thin silicon layer for ultra-shallow Ohmic contacts on n-type germanium

We demonstrate the formation of abrupt phosphorus (P) δ-doping profiles in germanium (Ge) by the insertion of ultra-thin silicon (Si) layers. The Si layers at the δ-doping region significantly suppress the surface segregation of P during the molecular beam epitaxial growth of Ge and high-concentration active P donors are confined within a few nm of the initial doping position. The current-voltage characteristics of the P δ-doped layers with Si insertion show excellent Ohmic behaviors with low enough resistivity for ultra-shallow Ohmic contacts on n-type Ge.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗