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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Development and Elucidation of Superior Turnover Rates and Selectivity of Supported Molecular Catalysts

Abstract Supported molecular catalysts consist of nanomaterials immobilized on a solid support. Important factors that control catalyst properties (reactivity, product selectivity, and stability) include the structure and compositions of both nanomaterials and supports. This review focuses on recent studies of supported molecular catalysts with controlled activity and selectivity in our group. We will first introduce the development of previously unexplored supported molecular catalysts. We will demonstrate the controllable selectivity of catalysts based on acidified mesoporous silica, metal‐organic frameworks (MOFs), hydrogen‐activated tungsten oxides, and noble metal doped Mn x O y /Na 2 WO 4 catalyst supported on mesoporous silica. We will then discuss advanced characterization techniques under reaction conditions, which offer mechanistic explanations of activity and selectivity of supported molecular catalysts. The applications of chemical transient kinetics (CTK) analysis, ambient pressure X‐ray photoelectron spectroscopy (APXPS), and sum‐frequency generation vibrational spectroscopy (SFG‐VS) are discussed. Next, we will describe new insights into catalysis at the nanoparticle‐support interfaces, which are catalytic environments unique to supported molecular catalysts. Examples include reactions at oxide‐metal interfaces and alcohol oxidation reactions at solid–gas and solid–liquid interfaces. Lastly, we will discuss heterogenized homogeneous catalysts and heterogenized enzyme catalysts as future directions of supported molecular catalysts.

Ye, Rong↗
DOE OSTI2014

Enhanced magnetism and ferroelectricity in epitaxial Pb(Zr{sub 0.52}Ti{sub 0.48})O{sub 3}/CoFe{sub 2}O{sub 4}/La{sub 0.7}Sr{sub 0.3}MnO{sub 3} multiferroic heterostructures grown using dual-laser ablation technique

PbZr{sub 0.52}Ti{sub 0.48}O{sub 3}/CoFe{sub 2}O{sub 4}/La{sub 0.7}Sr{sub 0.3}MnO{sub 3} (PZT/CFO/LSMO) and PZT/LSMO heterostructures were grown on single-crystal MgO (100) substrates using the dual-laser ablation technique. X-ray diffraction confirmed the epitaxial relationship between the layers in the heterostructures. Magnetization measurements showed in-plane uniaxial magnetic anisotropy in PZT/CFO/LSMO with enhanced saturation magnetization of 288 emu/cm{sup 3} as compared to 244 emu/cm{sup 3} for PZT/LSMO. With the introduction of the hard magnetic CFO, the low coercivity of PZT/LSMO increased from 0.1 kOe to 1.4 kOe. Polarization measurements showed well-saturated square hysteresis loops for PZT/CFO/LSMO with enhanced remanent polarization (P{sub r}) values of 69 μC/cm{sup 2} at a coercive field (E{sub c}) of 88 kV/cm as compared to P{sub r} = 51 μC/cm{sup 2} at E{sub c} = 39 kV/cm for PZT/LSMO. The improved hard ferromagnetic and ferroelectric properties in PZT/CFO/LSMO as compared to PZT/LSMO make it desirable for multiferroic device applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Very low resistance alloyed Ni-based ohmic contacts to InP-capped and uncapped n{sup +}-In{sub 0.53} Ga{sub 0.47}As

Successful application of the silicide-like Ni{sub x}InGaAs phase for self-aligned source/drain contacts requires the formation of low-resistance ohmic contacts between the phase and underlying InGaAs. We report Ni-based contacts to InP-capped and uncapped n{sup +}- In{sub 0.53}Ga{sub 0.47}As (N{sub D} = 3 × 10{sup 19 }cm{sup −3}) with a specific contact resistance (ρ{sub c}) of 4.0 × 10{sup −8 }± 7 × 10{sup −9} Ω·cm{sup 2} and 4.6 × 10{sup −8 }± 9 × 10{sup −9} Ω·cm{sup 2}, respectively, after annealing at 350 °C for 60 s. With an ammonium sulfide pre-metallization surface treatment, ρ{sub c} is further reduced to 2.1 × 10{sup −8 }± 2 × 10{sup −9} Ω·cm{sup 2} and 1.8 × 10{sup −8 }± 1 × 10{sup −9} Ω·cm{sup 2} on epilayers with and without 10 nm InP caps, respectively. Transmission electron microscopy reveals that the ammonium sulfide surface treatment results in more complete elimination of the semiconductor's native oxide at the contact interface, which is responsible for a reduced contact resistance both before and after annealing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Systems and methods for organic semiconductor devices with sputtered contact layers

Systems and methods for organic semiconductor devices with sputtered contact layers are provided. In one embodiment, an organic semiconductor device comprises: a first contact layer comprising a first sputter-deposited transparent conducting oxide; an electron transport layer interfacing with the first contact layer; a second contact layer comprising a second sputter-deposited transparent conducting oxide; a hole transport layer interfacing with the second contact layer; and an organic semiconductor active layer having a first side facing the electron transport layer and an opposing second side facing the hole transport layer; wherein either the electron transport layer or the hole transport layer comprises a buffering transport layer.

Hammond, Scott R.↗
DOE OSTI2024

Systems and methods for organic semiconductor devices with sputtered contact layers

Systems and methods for organic semiconductor devices with sputtered contact layers are provided. In one embodiment, an organic semiconductor device comprises: a first contact layer comprising a first sputter-deposited transparent conducting oxide; an electron transport layer interfacing with the first contact layer; a second contact layer comprising a second sputter-deposited transparent conducting oxide; a hole transport layer interfacing with the second contact layer; and an organic semiconductor active layer having a first side facing the electron transport layer and an opposing second side facing the hole transport layer; wherein either the electron transport layer or the hole transport layer comprises a buffering transport layer.

Hammond, Scott R.↗
DOE OSTI2011

Preface to ISIF 2009 special issue of Journal of Applied Physics : science and technology of integrated functionalities.

The science and technology of ferroelectric thin films and their applications have attracted many researchers and experienced tremendous progress in the past 20 years. The recent worldwide increase in commercial applications of ferroelectric devices such as smart cards based on nonvolatile ferroelectric random access memories is a symbol of both the maturity and the acceptance of the technology. The 21st International Symposium on Integrated Ferroelectrics (ISIF 2009), held on September 22 to October 2, 2009 in Colorado Springs, CO, provided a forum for the academic and national laboratories research community and industry to present and share their new findings, achievements, and opinions on integrated ferroelectrics and their applications. The International Symposium on Integrated Ferroelectrics hosted the ISIF 2009. This was the first year where the ISIF held the conference in its new format under the name of International Symposium on Integrated Functionalities. The General Chairs of the ISIF in consultation with the Advisory Board and the ISIF community decided to revise the focus of the conference in order to broaden the scope to the science and technology of multifunctional materials and devices. This decision was taken in view that a new paradigm in materials, materials integration, and devices is emerging with a view to the development of a new generation of micro- and nanoscale multifunctional devices. The program included three plenary presentations on diverse topics such as 'The Role of Nonvolatile Memory in Ubiquitous Computing,' 'Ferroelectrics and High Density Memory Technology,' 'Nanoscale Ferroelectrics and Interfaces: Size Effects,' four tutorial lectures on diverse topics, such as 'Magnetic Memory Applications,' 'Ferroelectrics and Ferroelectric Devices,' 'Challenges for High-K Dielectrics on High Mobility Channels,' 'Solar Cell Materials,' one poster session, and eight oral sessions. Thanks to the great efforts made by the ISIF organization committee and the session chairs, the conference successfully achieved its objectives and the work presented reflected very well the most recent advances of integrated ferroelectrics and their applications, as well as advances in other areas related to the new theme of Integrated Functionalities. Many aspects of ferroelectric, piezoelectric, high-K dielectric, magnetic, and phase change materials, including the science and technology of these materials in thin film form, integration with other thin film materials (metals or oxide electrodes), and fabrication of micro- and nanostructures based on these heterostructure layers, and device architecture and physics, were addressed from the experimental point of view. Work on theory and computer simulations of the mentioned materials and devices were discussed also with a view to the promising applications to multifunctional devices. In addition, the ISIF 2009 featured discussions of alternative nonvolatile memory concepts and materials, such as phase change memories, research on multiferroics and magnetoelectric materials, ferroelectric photovoltaics, and new directions on the science of perovskites such as biomolecular/polarizable interfaces, and bio-ferroelectric and other oxide interfaces. Following the standard submission and peer review process of Journal of Applied Physics, the selected papers presented in ISIF 2009 in Colorado Springs are published in this special issue. We believe that the papers in this special issue represent the forefront contributions to ISIF 2009 in the various areas of fundamental and applied science of integrated ferroelectrics and functionalities and their applications. We would like to take this opportunity to thank the following organizations and companies for their support and sponsorship for ISIF 2009, namely: Aixact Systems GMBH, Radiant Technologies, Symetrix Corporation, and Taylor and Francis Publishers. We would also like to thank the conference and session chairs, advisory and organizing committee members for their hard work that resulted in a very successful ISIF 2009, now in its new future-looking modality of Integrated Functionalities.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Silicate-free growth of high-quality ultrathin cerium oxide films on Si(111)

Ultrathin Ce{sub 2}O{sub 3} layers have been grown on Si(111) by reactive metal deposition in an oxygen background and characterized by x-ray standing waves, x-ray diffraction, x-ray photoelectron spectroscopy, and low-energy electron diffraction to elucidate and quantify both atomic structure and chemical composition. It is demonstrated that highly ordered, mostly B-oriented, epitaxial ceria films can be achieved by preadsorption of a monolayer of atomic chlorine, effectively passivating the substrate and thereby suppressing cerium silicate and silicon oxide formation at the interface.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Processing dependence of metal/tunnel-oxide/silicon junctions

The effects of process variations on the fixed-charge density, interface-state density, and tunneling properties of tunnel oxides on (100) silicon are discussed. Annealing the oxide in nitrogen reduces the fixed-charge and interface-state densities substantially, but also causes a marked increase in oxide capacitance. Anneals in forming gas before metallization alter the interface-state distribution and decrease the insulating qualities of the tunneling oxides. Postmetallization anneals in forming gas reduce the interface-state density to 1 x 10 to the 11th e/sq cm V or below, and appear not to affect the current through the oxide. No evidence for metal-induced interface states is observed.

Dressendorfer, P. V.↗
DOE OSTI2015

Evaluation of the Mechanical Properties of Naturally Grown Multilayered Oxides Formed on HCM12A Using Small Scale Mechanical Testing

The microstructure and mechanical integrity of protective multilayered oxide films grown in liquid metal on F/M steel HCM12A was investigated utilizing Raman spectroscopy, nanoindentation and micro-cantilever testing methods. Here, the Raman spectra showed a Fe3O4 outer layer and a Cr-rich spinel structure inner layer. The nanoindentation results showed a higher hardness value for the inner layer than for the outer layer. In addition, the hardness of the diffusion layer in between the inner layer and the bulk steel was measured. Quantitative fracture properties were obtained of the steel/oxide interface and within the oxide layers utilizing microcantilever testing. Furthermore the strength and elastic properties of the multilayered oxide film were measured and it was found that the porous structure in the inner Fe–Cr oxide limits the integrity of the steel/oxide interface.

14 SOLAR ENERGY↗
DOE OSTI2022

Electro–Oxidation of Nitroxide Radicals: Adsorption–Mediated Charge Transfer Probed Using SERS and Potentiometry

Organic compounds containing nitroxide radicals such as 4–hydroxy–2,2,6,6–tetramethylpiperidine–1–oxyl (4–hydroxy–TEMPO) are redox–active and are of interest for potential applications in redox flow batteries. The mechanisms governing charge–transfer reactions of such compounds are not well understood. Specifically, the anodic charge transfer coefficient (αa) corresponding to the electro–oxidation of 4–hydroxy–TEMPO in an aqueous medium is ~0.9, i.e., αa deviates considerably from the expected value (0.5) for a symmetric single–step one–electron transfer redox reaction. In a previous publication (J. Electrochem. Soc., 2020, 167, 143505), we have proposed a reaction mechanism to explain such asymmetric behavior by invoking adsorption–desorption processes. In the proposed mechanism, reversible oxidation of 4–hydroxy–TEMPO leads to the adsorption of the oxidation product, which then undergoes slow rate–limiting desorption from the electrode surface. In the present contribution, supporting evidence is provided for this mechanism. In situ surface–enhanced Raman spectroscopy combined with density functional theory simulations are employed to confirm the presence of surface–adsorbed species at a Au electrode during electro–oxidation of 4–hydroxy–TEMPO. Furthermore, we employ chronopotentiometry to track the gradual re–equilibration of the electrode–electrolyte interface following the electro–oxidation of 4–hydroxy–TEMPO. Analysis of the chronopotentiometry data further suggests the presence of adsorbed species, which were previously proposed and are now confirmed by direct spectroscopic evidence.

25 ENERGY STORAGE↗
DOE OSTI2021

Mechanistic understanding of support effect on the activity and selectivity of indium oxide catalysts for CO 2 hydrogenation

Herein we present a mechanistic study on the support effect (ZrO 2 and CeO 2 ) of In 2 O 3 catalysts in CO 2 hydrogenation by a combined experimental and computational approach. Kinetic experiments and surface characterization suggested that the activity of In 2 O 3 catalysts cannot be simply correlated with the abundance of surface oxygen vacancies (O v ) formed by either H 2 -reduction or thermal treatment, which has been frequently invoked in previous studies. The support effect should originate from the electronic interactions between In 2 O 3 and the support oxide, rather than geometric factors or the difference in the particle size of In 2 O 3 . Theoretical modelling revealed that surface O v facilitate the formation and stabilization of the formate (HCOO*) intermediate. While a carbonate-like structure is favored for CO 2 adsorption on CeO 2 -supported or unsupported In 2 O 3 catalysts, CO 2 tends to bind strongly in a bent configuration on the O v site at the In 2 O 3 -ZrO 2 interface. The distinct CO 2 adsorption structures on different supported In 2 O 3 catalysts may account for the different reaction energy profiles in the subsequent hydrogenation reactions, especially the rate-limiting step, i.e., hydrogenation of HCOO* to CH 2 O* and methoxy (CH 3 O*). The relatively higher methanol selectivity of In 2 O 3 catalyst supported on ZrO 2 with respect to that on CeO 2 are suggested to stem from the greater energy difference (Δ$E_a$) between the parallel hydrogenation and C-O bond cleavage of HCOO*, which leads to the formation of methanol and CO, respectively. We report this study underlines the important role of metal-oxide-interface in determining the catalytic behavior of oxide-supported In 2 O 3 catalysts in CO 2 conversion.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2024

Insight into the interfacial microstructure and chemistry of hot isostatically pressed AA6061-AA6061 bonds for U-10Mo fuel cladding application

Here, in the present study, hot isostatic pressing (HIP) bonding was carried out using AA6061-AA6061 plates for U-10Mo monolithic fuel cladding application. HIP was performed at 560°C with an applied isostatic pressure of 103 MPa for 90 min. Interfacial microstructure characterizations were performed using scanning electron microscopy (SEM) combined with electron backscatter diffraction (EBSD) to quantify precipitate fractions and study recrystallization, grain growth, and orientation relationships across the interface. EBSD results confirmed that no interfacial grain growth occurred during the HIP process. Transmission electron microscopy (TEM) was also employed to quantify composition and identify phases of various precipitates and an oxide layer that formed at the interface during HIP bonding. Microstructural analyses revealed the formation of a large fraction of Mg 2 Si precipitate and a ~50 nm thick Mg-oxide layer at the interface. Further TEM analysis confirmed that the oxide layer was not continuous, and Mg 2 Al 2 O 5 oxide particles with an average size of 18 nm were present in the oxide layer. Finite element modeling analysis was performed to study the stress distribution at the interface during HIP processing.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Modeling the aqueous interface of amorphous TiO 2 using deep potential molecular dynamics

Amorphous titanium dioxide (a-TiO 2 ) is widely used as a coating material in applications such as electrochemistry and self-cleaning surfaces where its interface with water has a central role. However, little is known about the structures of the a-TiO 2 surface and aqueous interface, particularly at the microscopic level. In this work, we construct a model of the a-TiO 2 surface via a cut-melt-and-quench procedure based on molecular dynamics simulations with deep neural network potentials (DPs) trained on density functional theory data. After interfacing the a-TiO 2 surface with water, we investigate the structure and dynamics of the resulting system using a combination of DP-based molecular dynamics (DPMD) and ab initio molecular dynamics (AIMD) simulations. Both AIMD and DPMD simulations reveal that the distribution of water on the a-TiO 2 surface lacks distinct layers normally found at the aqueous interface of crystalline TiO 2 , leading to an ~10 times faster diffusion of water at the interface. Bridging hydroxyls (Ti 2 –O b H) resulting from water dissociation decay several times more slowly than terminal hydroxyls (Ti–O w H) due to fast Ti–O w H 2 → Ti–O w H proton exchange events. These results provide a basis for a detailed understanding of the properties of a-TiO 2 in electrochemical environments. Moreover, the procedure of generating the a-TiO 2 -interface employed here is generally applicable to studying the aqueous interfaces of amorphous metal oxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Aerobic sulfur-oxidizing bacteria: Environmental selection and diversification

Sulfur-oxidizing bacteria oxidize reduced inorganic compounds to sulfuric acid. Lithotrophic sulfur oxidizer use the energy obtained from oxidation for microbial growth. Heterotrophic sulfur oxidizers obtain energy from the oxidation of organic compounds. In sulfur-oxidizing mixotrophs energy are derived either from the oxidation of inorganic or organic compounds. Sulfur-oxidizing bacteria are usually located within the sulfide/oxygen interfaces of springs, sediments, soil microenvironments, and the hypolimnion. Colonization of the interface is necessary since sulfide auto-oxidizes and because both oxygen and sulfide are needed for growth. The environmental stresses associated with the colonization of these interfaces resulted in the evolution of morphologically diverse and unique aerobic sulfur oxidizers.

Caldwell, D.↗
NASA NTRS1982

Behavior of the Si/SiO2 interface observed by Fowler-Nordheim tunneling

Thin-oxide (40-50 A) metal oxide semiconductor (MOS) structures are shown to exhibit, before large levels of electron tunnel injection, the near-ideal behavior predicted for a uniform trapezoidal barrier with thick-oxide properties. The oscillatory field dependence caused by electron-wave interference at the Si/SiO2 interface suggests an abrupt, one-monolayer barrier transition (approximately 2.5 A) consistent with earlier work. After tunnel injection of 10 to the 17th - 5 x 10 to the 18th electrons/sq cm, the barrier undergoes appreciable degradation, leading to enhanced tunneling conductance. Reproducible behavior is observed among different samples. This effect is found to be consistent with the generation of positive states in the region of the oxide near the Si/SiO2 interface (less than 20 A), where the tunneling electrons emerge into the oxide conduction band.

Maserjian, J.↗
DOE OSTI2017

Enhancement of voltage-controlled magnetic anisotropy through precise control of Mg insertion thickness at CoFeB|MgO interface

We studied the impact of different insertion layers (Ta, Pt, and Mg) at the CoFeB|MgO interface on voltage-controlled magnetic anisotropy (VCMA) effect and other magnetic properties. Inserting a very thin Mg layer of 0.1–0.3 nm yielded a VCMA coefficient of 100 fJ/V-m, more than 3 times higher than the average values of around 30 fJ/V-m reported in Ta|CoFeB|MgO-based structures. Ta and Pt insertion layers also showed a small improvement, yielding VCMA coefficients around 40 fJ/V-m. Electrical, magnetic, and X-ray diffraction results reveal that a Mg insertion layer of around 1.2 nm gives rise to the highest perpendicular magnetic anisotropy, saturation magnetization, as well as the best CoFe and MgO crystallinity. Other Mg insertion thicknesses give rise to either under- or over-oxidation of the CoFe|MgO interface; a strong over-oxidation of the CoFe layer leads to the maximum VCMA effect. These results show that precise control over the Mg insertion thickness and CoFe oxidation level at the CoFeB|MgO interface is crucial for the development of electric-field-controlled perpendicular magnetic tunnel junctions with low write voltage.

36 MATERIALS SCIENCE↗
DOE OSTI2025

How Interface Evolution at the Nanoscale Dictates Protonic Ceramic Cell Behavior

Understanding the effects of heterointerfaces in nanodevices remains a challenge in interface engineering for systems applied in solid oxide fuel cells, catalysis, sensors, and memristors [1]. Previous studies have shown that the presence of interfaces in ceramic oxide nanodevices affects their impedance properties compared to bulk systems [2]. In this work, we analyze a thin-film model system designed to study the interfaces between representative electrode and electrolyte materials employed in protonic ceramic electrochemical cells for the reversible conversion of hydrogen o electricity. The investigated device features a 21-layer architecture that alternates between an electrode material PBSCF (PrBa 0.5 Sr 0.5 Co 1.5 Fe 0.5 O 5+ϵ ) and a proton-conducting electrolyte BZY (BaZr 0.8 Y 0.2 O 3-δ ), with uniform 20 nm thickness for each layer. Here, the device was fabricated using Pulsed Laser Deposition (PLD) and supported on a conductive Nb-doped STO (Nb-SrTiO 3 ) substrate.

dos Santos, Gabriel T. [Northwestern University, E↗