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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

A Density Functional Theory Analysis of Trends in Glycerol Decomposition on Close-Packed Transition Metal Surfaces

We describe an accelerated density functional theory (DFT)-based computational strategy to determine trends in the decomposition of glycerol via elementary dehydrogenation, C–C, and C–O bond scission reactions on close-packed transition metal surfaces. Beginning with periodic DFT calculations on Pt(111), the thermochemistry of glycerol dehydrogenation on Pd(111), Rh(111), Cu(111) and Ni(111) is determined using a parameter-free, bond order-based scaling relationship. By combining the results with Brønsted–Evans–Polanyi (BEP) relationships to estimate elementary reaction barriers, free energy diagrams are developed on the respective metal surfaces, and trends concerning the relative selectivity and activity for C–C and C–O bond scission in glycerol on the various metals are obtained. The results are consistent with available theoretical and experimental literature and demonstrate that scaling relationships are capable of providing powerful insights into the catalytic chemistry of complex biomolecules.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

Optimizing conditions for utilization of an H 2 oxidation catalyst with outer coordination sphere functionalities

[Ni(PCy2NArginine2)2]2+ ( CyArg ) or [Ni(PCy2NBenzyl2)2]2+ ( CyBn ) were evaluated for H 2 oxidation as a function of temperature, pressure, and solvent. 70 °C and 100 atm H 2 result in a TOF of 1.1 × 106 s -1 and an overpotential of 240 mV for CyArg in water. In methanol the rates were 280 s -1 for CyArg and 80 s -1 for CyBn , demonstrating the importance of water and the outer coordination sphere ( OCS ).

bio-inspired↗
DOE OSTI2019

Control of formation of viscoelastic droplets and distribution of nano-inclusions in functional deposition for lithium–sulfur batteries

The electrospray process produces micro/nanodroplets for various applications such as thin and uniform coatings, drug carriers and mass spectrometry. In this paper, we study the spray processes of viscoelastic jets using simulations and experiments. In discretized modeling, the jet is perturbed with axisymmetric instability and the growth of this instability causes the jet to break into droplets. For the experiments, a solution of polyvinyl alcohol in water is sprayed and is visualized using a high-speed camera. The droplet size distribution is studied from simulations with experiments for three spray cases: electrospray, air spray, and air-controlled electrospray. Our simulations and experiments reveal that the electric field is effective in reducing the droplet size, while air flow offers more jet break-ups and thus a larger number of droplets. As a result, air-controlled electrospray where these two driving forces are synergistically combined leads to a larger number of smaller droplets than electrospray or air spray. As a result, we applied three spray processes to obtain a deposition of sulfur/mesoporous carbon/graphene/polymer binder composites as a lithium sulfur battery cathode and demonstrated that air-controlled electrospray leads to a higher capacity and rate capability than other processes, exhibiting 800 mA h g –1 at 0.5C and 600 mA h g –1 at 2C.

25 ENERGY STORAGE↗
DOE OSTI2019

β-Functionalized push–pull opp-dibenzoporphyrins as sensitizers for dye-sensitized solar cells: the role of the phenylethynyl bridge

A novel class of β-functionalized push–pull zinc opp-dibenzoporphyrins was designed and synthesized as sensitizers for dye-sensitized solar cells. Dibenzoporphyrin YH7 displayed strong push–pull characteristics, which included clearly segregated HOMO/LUMO and fast charge injection from the singlet excited state of zinc porphyrin to the conduction band of TiO 2 . The incorporation of both the phenylethynyl bridge and amino group was critical to achieve the enhanced push–pull effect. The highest PCE value in this series obtained with the YH6 cell was 6.7%, which is comparable to that of the best ruthenium dye, N719 (η = 7.4%), under similar conditions. The high PCE of the YH6 cell is ascribed to its high light harvesting ability and favorable cell kinetics, which is supported by electrochemical impedance spectroscopy studies and femtosecond transient absorption studies. An unusual illumination-induced photodegradation was observed for YH7, which was attributed as the major reason for the unexpected lower PCE of the YH7 cell (η = 5.7%). Furthermore, this work demonstrates the applicability of π-extended porphyrins as a new generation of sensitizers for high performance dye-sensitized solar cells.

Hu, Yi↗
DOE OSTI2014

K{sub α} and bremsstrahlung x-ray radiation backlighter sources from short pulse laser driven silver targets as a function of laser pre-pulse energy

Measurements of silver K-shell and bremsstrahlung emission from thin-foil laser targets as a function of laser prepulse energy are presented. The silver targets were chosen as a potential 22 keV backlighter source for the National Ignition Facility Experiments. The targets were irradiated by the Titan laser with an intensity of 8 × 10{sup 17} W/cm{sup 2} with 40 ps pulse length. A secondary nanosecond timescale laser pulse with controlled, variable energy was used to emulate the laser prepulse. Results show a decrease in both K{sub α} and bremsstrahlung yield with increasing artificial prepulse. Radiation hydrodynamic modeling of the prepulse interaction determined that the preplasma and intact target fraction were different in the three prepulse energies investigated. Interaction of the short pulse laser with the resulting preplasma and target was then modeled using a particle-in-cell code PSC which explained the experimental results. The relevance of this work to future Advanced Radiographic Capability laser x-ray backlighter sources is discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Redox-active on-surface polymerization of single-site divalent cations from pure metals by a ketone-functionalized phenanthroline

Metallic iron, chromium, or platinum mixing with a ketone-functionalized phenanthroline ligand on a single crystal gold surface demonstrates redox activity to a well-defined oxidation state and assembly into thermally stable, one dimensional, polymeric chains. The diverging ligand geometry incorporates redox-active sub-units and bi-dentate binding sites. The gold surface provides a stable adsorption environment and directs growth of the polymeric chains, but is inert with regard to the redox chemistry. These systems are characterized by scanning tunnelling microscopy, non-contact atomic force microscopy, and X-ray photoelectron spectroscopy under ultra-high vacuum conditions. The relative propensity of the metals to interact with the ketone group is examined, and it is found that Fe and Cr more readily complex the ligand than Pt. The formation and stabilization of well-defined transition metal single-sites at surfaces may open new routes to achieve higher selectivity in heterogeneous catalysts.

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

Research Update: Towards designed functionalities in oxide-based electronic materials

One of the grand challenges facing materials-by-design approaches for complex oxide deployment in electronic devices is how to balance transformative first-principles based predictions with experimental feasibility. Here, we briefly review the functionality-driven approach (inverse design) for materials discovery, encapsulated in three modalities for materials discovery (m{sup 3}D) that integrate experimental feedback. We compare it to both traditional theoretical and high-throughput database-directed approaches aimed at advancing oxide-based materials into technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Average neutron time-of-flight instrument response function inferred from single D-T neutron events within a plastic scintillator

The apparent ion temperature and neutron-reaction history are important characteristics of a fusion plasma. Extracting these quantities from a measured neutron-time-of-flight signal requires accurate knowledge of the instrument response function (IRF). This paper describes a novel method for obtaining the IRF directly for single DT neutron interactions by utilizing n-alpha coincidence. The t(d,α)n nuclear reaction was produced at Sandia National Laboratories’ Ion Beam Laboratory using a 300 keV Cockcroft-Walton generator to accelerate a 2.5 μA beam of 175 keV D + ions into a stationary ErT 2 target. The average neutron IRF was calculated by taking a time-corrected average of individual neutron events within an EJ-228 plastic scintillator. The scintillator was coupled to two independent photo-multiplier tubes operated in the current mode: a Hamamatsu 5946 mod-5 and a Photek PMT240. Finally, the experimental setup and results will be discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗