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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 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Support Induced Control of Surface Composition in Cu–Ni/TiO 2 Catalysts Enables High Yield Co-Conversion of HMF and Furfural to Methylated Furans

5-(hydroxymethyl)furfural (HMF) and furfural (FF) have been confirmed as valuable biomass-derived fuel precursors suitable for catalytic hydrodeoxygenation (HDO) to produce high octane fuel additives such dimethyl furan (DMF) and methyl furan (MF), respectively. In order to realize economically viable production of DMF and MF from biomass, catalytic processes with high yields, low catalyst costs, and process simplicity are needed. In this work, we demonstrate simultaneous co-processing of HMF and FF over Cu-Ni/TiO 2 catalysts, achieving 87.5% yield of DMF from HMF and 88.5% yield of MF from FF in a one pot reaction. The Cu-Ni/TiO 2 catalyst also exhibited improved stability and regeneration compared to Cu/TiO 2 and Cu/Al 2 O 3 catalysts for FF HDO, exhibiting a ~7% loss in FF conversion over 4 sequential recycles, compared to a ~50% loss in FF coversion for Cu/Al 2 O 3 and a ~30% loss in coversion for Cu/TiO 2 . Characterization of the Cu-Ni/TiO 2 catalyst by X-ray Photoelectron Spectroscopy, Scanning Transmission Electron Microscopy, and H 2 -Temperature Programmed Reduction and comparison to monometallic Cu and Ni on Al 2 O 3 and TiO 2 and bimetallic Cu-Ni/Al 2 O 3 catalysts suggest that the unique reactivity and stability of Cu-Ni/TiO 2 derives from support-induced metal segregation in which Cu is selectively enriched at the catalyst surface, while Ni is enriched at the TiO 2 interface. Our findings demonstrate that Cu-Ni/TiO 2 catalysts promise to be a catalyst system capable of integrating directly with a combined HMF and FF product stream from biomass processing to realize lower cost production of liquid fuels from biomass.

09 BIOMASS FUELS↗
DOE OSTI2015

Elucidation of Peptide-Directed Palladium Surface Structure for Biologically Tunable Nanocatalysts

Peptide-enabled synthesis of inorganic nanostructures represents an avenue to access catalytic materials with tunable and optimized properties. This is achieved via peptide complexity and programmability that is missing in traditional ligands for catalytic nanomaterials. Unfortunately, there is limited information available to correlate peptide sequence to particle structure and catalytic activity to date. As such, the application of peptide-enabled nanocatalysts remains limited to trial and error approaches. In this paper, a hybrid experimental and computational approach is introduced to systematically elucidate biomolecule-dependent structure/function relationships for peptide-capped Pd nanocatalysts. Synchrotron X-ray techniques were used to uncover substantial particle surface structural disorder, which was dependent upon the amino acid sequence of the peptide capping ligand. Nanocatalyst configurations were then determined directly from experimental data using reverse Monte Carlo methods and further refined using molecular dynamics simulation, obtaining thermodynamically stable peptide-Pd nanoparticle configurations. Sequence-dependent catalytic property differences for C-C coupling and olefin hydrogenation were then eluddated by identification of the catalytic active sites at the atomic level and quantitative prediction of relative reaction rates. This hybrid methodology provides a clear route to determine peptide-dependent structure/function relationships, enabling the generation of guidelines for catalyst design through rational tailoring of peptide sequences

atomic pair distribution function↗
DOE OSTI2015

Simple, benign, aqueous-based amination of polycarbonate surfaces

Here we report a simple, safe, environmentally-friendly aqueous method that uses diamines to functionalize a polycarbonate surface with amino groups. We demonstrate the ability of this facile method to serve as a foundation upon which other functionalities may be attached, including anti-fouling coatings and oriented membrane proteins. The use of water as the solvent for the functionalization ensures that solvent induced swelling does not affect the optical or mechanical properties of the polycarbonate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Self-optimizing, highly surface-active layered metal dichalcogenide catalysts for hydrogen evolution [Surface-active metal dichalcogenide electrocatalysts with self-improving performance for hydrogen evolution]

Low-cost, layered transition-metal dichalcogenides (MX 2 ) based on molybdenum and tungsten have attracted substantial interest as alternative catalysts for the hydrogen evolution reaction (HER). These materials have high intrinsic per-site HER activity; however, a significant challenge is the limited density of active sites, which are concentrated at the layer edges. Here we unravel electronic factors underlying catalytic activity on MX 2 surfaces, and leverage the understanding to report group-5 MX 2 (H-TaS 2 and H-NbS 2 ) electrocatalysts whose performance instead mainly derives from highly active basal-plane sites, as suggested by our first-principles calculations and performance comparisons with edge-active counterparts. Beyond high catalytic activity, they are found to exhibit an unusual ability to optimize their morphology for enhanced charge transfer and accessibility of active sites as the HER proceeds, offering a practical advantage for scalable processing. In conclusion, the catalysts reach 10 mA cm –2 current density at an overpotential of ~50–60 mV with a loading of 10–55 μg cm –2 , surpassing other reported MX 2 candidates without any performance-enhancing additives.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Chemical instability at chalcogenide surfaces impacts chalcopyrite devices well beyond the surface

The electrical and optoelectronic properties of materials are determined by the chemical potentials of their constituents. The relative density of point defects is thus controlled, allowing to craft microstructure, trap densities and doping levels. Here, we show that the chemical potentials of chalcogenide materials near the edge of their existence region are not only determined during growth but also at room temperature by post-processing. In particular, we study the generation of anion vacancies, which are critical defects in chalcogenide semiconductors and topological insulators. The example of CuInSe 2 photovoltaic semiconductor reveals that single phase material crosses the phase boundary and forms surface secondary phases upon oxidation, thereby creating anion vacancies. The arising metastable point defect population explains a common root cause of performance losses. This study shows how selective defect annihilation is attained with tailored chemical treatments that mitigate anion vacancy formation and improve the performance of CuInSe 2 solar cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Atomic-scale identification of Pd leaching in nanoparticle catalyzed C–C coupling: Effects of particle surface disorder

C–C coupling reactions are of great importance in the synthesis of numerous organic compounds, where Pd nanoparticle catalyzed systems represent new materials to efficiently drive these reactions. Despite their pervasive utility, the catalytic mechanism of these particle-based reactions remains highly contested. Herein we present evidence of an atom leaching mechanism for Stille coupling under aqueous conditions using peptide-capped Pd nanoparticles. EXAFS analysis revealed Pd coordination changes in the nanoparticle consistent with Pd atom abstraction, where sizing analysis by SAXS confirmed particle size changes associated with a leaching process. It is likely that recently discovered highly disordered surface Pd atoms are the favored catalytic active sites and are leached during oxidative addition, resulting in smaller particles. Thus, probing the mechanism of nanoparticle-driven C–C coupling reactions through structural analyses provides fundamental information concerning these active sites and their reactivity at the atomic-scale, which can be used to improve catalytic performance to meet important sustainability goals.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Rotational Dynamics and Transition Mechanisms of Surface-Adsorbed Proteins

Assembly of biomolecules at solid-water interfaces requires molecules to traverse complex orientation-dependent energy landscapes through processes that are poorly understood, largely due to the dearth of in-situ single molecule measurements and statistical analyses of the rotational dynamics that define directional selection. Emerging capabilities in high-speed atomic force microscopy and machine learning have allowed us to directly determine the orientational energy landscape and observe and quantify the rotational dynamics for protein nanorods on the surface of muscovite mica under a variety of conditions. Comparisons with kinetic Monte Carlo simulations show that the transition rates between adjacent orientation-specific energetic minima can largely be understood through traditional models of in-plane Brownian rotation across a biased energy landscape, with resulting transition rates that are exponential in the energy-barriers between states. However, transitions between more distant angular states are decoupled from barrier height, with jump-size distributions showing a power-law decay that is characteristic of a non-classical Levy-flight random walk, indicating that large jumps are enabled by alternative modes of motion via activated states. The findings provide new insights into the dynamics of biomolecules at solid-liquid interfaces that lead to self-assembly, epitaxial matching and other orientationally anisotropic outcomes and define a general procedure for exploring such dynamics with implications for hybrid biomolecular-inorganic materials design.

Orientational energy landscapes, Rotational dynami↗
DOE OSTI2015

In situ characterization of the formation of a mixed conducting phase on the surface of yttria-stabilized zirconia near Pt electrodes

The electrochemical reactions of solid oxide fuel cells occur in the region where gas-phase species, electrode, and electrolyte coincide. When the electrode is an ionic insulator and the electrolyte is an electronic insulator, this triple phase boundary is assumed to have atomic dimensions. For this study, we use photoemission electron microscopy to show that the reduced surface of the electrolyte yttria-stabilized zirconia (YSZ) has a sharp electronic metal-insulator boundary near Pt negative electrodes. The electronic conductivity of the reduced YSZ allows for oxygen reduction, allowing the reduced YSZ to behave as an extended triple phase boundary. This extended triple phase boundary can be many microns in size, depending on oxygen pressure, temperature, applied voltage, and time.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2018

Deep crustal heating by neutrinos from the surface of accreting neutron stars

Here, we present a new mechanism for deep crustal heating in accreting neutron stars. Charged pions (π + ) are produced in nuclear collisions on the neutron star surface during active accretion and upon decay they provide a flux of neutrinos into the neutron star crust. For massive and/or compact neutron stars, neutrinos deposit ≈ 1 – 2 MeV of heat per accreted nucleon into the inner crust. The strength of neutrino heating is comparable to the previously known sources of deep crustal heating, such as from pycnonuclear fusion reactions, and is relevant for studies of cooling neutron stars. We model the thermal evolution of a transient neutron star in a low-mass x-ray binary, and in the particular case of the neutron star MXB 1659-29 we show that additional deep crustal heating requires a higher thermal conductivity for the neutron star inner crust. A better knowledge of pion-production cross sections near threshold would improve the accuracy of our predictions.

79 ASTRONOMY AND ASTROPHYSICS↗