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Results for “Surface functionalization”

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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Scanning Kelvin Probe Force Microscopy and Density Functional Theory Studies on the Surface Potential of the Intermetallics in AA7075-T6 Alloys

The surface potentials of Mg{sub 2}Si and Al{sub 7}Cu{sub 2}Fe intermetallic particles in AA7075-T6 alloys were investigated by scanning Kelvin probe force microscopy (SKPFM) technique. The experimental surface potentials of Mg{sub 2}Si and Al{sub 7}Cu{sub 2}Fe intermetallic particles relative to Al matrix were ranging from − 368 to − 265 mV and 480–500 mV, respectively. A theoretical method for assessing relative nobility of intermetallics in Al alloys was discussed through first principle calculation. The work functions and surface energies of Mg{sub 2}Si and Al{sub 7}Cu{sub 2}Fe surfaces were calculated by using density functional theory (DFT) method. The results showed that work functions and surface energies of Mg{sub 2}Si and Al{sub 7}Cu{sub 2}Fe intermetallics were influenced by the orientations of crystal face and terminal types. At the oxygen coverage of 1/4 ML and 1 ML, the theoretical surface potential differences between Mg{sub 2}Si intermetallics and Al matrix were increased by 10–560 mV and 0–620 mV, while those between Al{sub 7}Cu{sub 2}Fe intermetallics and Al matrix were increased by 62–360 mV and 102–331 mV. For the adsorption of oxygen atom, theoretical surface potentials of Mg{sub 2}Si and Al{sub 7}Cu{sub 2}Fe intermetallics relative to Al matrix had a close agreement with the experimental surface potentials. It was verified that DFT method was a valuable theoretical approach to assess the relative nobility of different phases in alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Structure, Magnetism, and the Interaction of Water with Ti-Doped Fe3O4 Surfaces

The functionality of magnetite, Fe3O4, for catalysis and spintronics applications is dependent on the molar ratio of Fe2+ and Fe3+ and their distribution at the surface. In turn, this depends on a poorly understood interplay between crystallographic orientation, dopants, and the reactive adsorption of atmospheric species such as water. Here, (100), (110), and (111) oriented films of titano-magnetite, Fe(3-x)TixO4, were grown by pulsed laser deposition and their composition, 2 valence distribution, magnetism, and interaction with water were studied by ambient pressure Xray photoelectron spectroscopy (APXPS) and X-ray magnetic circular dichroism (XMCD). Although the bulk compositions match the targeted stoichiometry, the surfaces were found to be enriched in Ti4+, especially the top 1 nm. The highest surface energy (110) film was the most reduced, tied to local Ti enrichment and a corresponding decreased magnetic moment. APXPS showed that incorporation of x=0.25 Ti dramatically lowered the propensity to form hydroxyl species at a given relative humidity, and also that hydroxylation is relatively invariant with orientation. In contrast, the affinity for water is similar across orientations, regardless of Ti incorporation, suggesting that relative humidity controls its uptake. The findings may help demystify the interactions that lead to specific distributions of Fe2+ and Fe3+ at magnetite surfaces, towards design of more deliberately active catalysts and magnetic devices.

magnetism, water, Fe3O4, surfaces, ambient pressur↗
NASA NTRS2005

Insulator Surface Charge as a Function of Pressure: Theory and Simulation

A two-phase equilibrium model was developed to explain the discontinuous surface charge decay versus atmospheric pressure of insulators that had been charged triboelectrically. The two-phase model is an electrostatic form of the Langmuir Isotherm for ions adsorbed on a surface in equilibrium with ions in the gas phase. In this paper, the model was extended to account for vibrational states of the adsorbed surface ions via the vibrational partition function. An analysis is performed that rules out Paschen discharge as the cause of the discharge observed. Also, a numerical simulation is performed using NWChem to calculate the adsorption energies of ions on insulator surfaces for comparison to curve fit adsorption energies developed from the model and experimental data.

Hogue, Michael D.↗
DOE OSTI2018

Method of producing catalytic material for fabricating nanostructures

Methods of fabricating nano-catalysts are described. In some embodiments the nano-catalyst is formed from a powder-based substrate material and is some embodiments the nano-catalyst is formed from a solid-based substrate material. In some embodiments the substrate material may include metal, ceramic, or silicon or another metalloid. The nano-catalysts typically have metal nanoparticles disposed adjacent the surface of the substrate material. The methods typically include functionalizing the surface of the substrate material with a chelating agent, such as a chemical having dissociated carboxyl functional groups (--COO), that provides an enhanced affinity for metal ions. The functionalized substrate surface may then be exposed to a chemical solution that contains metal ions. The metal ions are then bound to the substrate material and may then be reduced, such as by a stream of gas that includes hydrogen, to form metal nanoparticles adjacent the surface of the substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Atomic defects, functional groups and properties in MXenes

MXenes, a new family of functional two-dimensional (2D) materials, have shown great potential for an extensive variety of applications within the last decade. Atomic defects and functional groups in MXenes are known to have a tremendous influence on the functional properties. In this review, we focus on recent progress in the characterization of atomic defects and functional group chemistry in MXenes, and how to control them to directly influence various properties ( e.g ., electron transport, Li + adsorption, hydrogen evolution reaction (HER) activity, and magnetism) of 2D MXenes materials. Dynamic structural transformations such as oxidation and growth induced by atomic defects in MXenes are also discussed. The review thus provides perspectives on property optimization through atomic defect engineering, and bottom-up synthesis methods based on defect-assisted homoepitaxial growth of MXenes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Carbene Functionalization of Monolayer Tungsten Disulfide for Enhanced Quantum Emission

Semiconducting two-dimensional (2D) transition metal dichalcogenides (TMDs) are promising materials for an array of applications, ranging from conventional field-effect transistors, photodetectors, and light-emitting diodes to their more recent use in quantum photonic technologies. Chemical functionalization of 2D TMDs with organic ligands and adlayers provides an additional means for customizing their electronic and optical properties. While many pathways have been reported for the chemical functionalization of 2D TMDs, their frequent reliance on solution-based methods results in limited control over adlayer thickness and coverage, thus hindering utility in high-performance applications. Here, in this study, we describe the vapor-phase functionalization of a 2D TMD with carbene ligands, specifically tungsten disulfide (WS 2 ) with N-heterocyclic carbenes (NHCs), resulting in molecularly smooth, thin, and uniform adlayers. Reacting NHCs with monolayer WS 2 reduces the broad photoluminescence background observed at cryogenic temperatures by 58%, which facilitates the detection of single-photon emitters from strained monolayer WS 2 , as indicated by second order correlation values ( g (2) ) as low as 0.17 ± 0.07. Chemical characterization coupled with density functional theory calculations suggests that the NHC adlayer has a dual defect-passivation and doping effect on monolayer WS 2 that results in enhanced single-photon emission. Overall, this study establishes vapor-phase carbene functionalization as a homogeneous surface modification scheme for tailoring the quantum emission properties of semiconducting 2D TMDs.

N-heterocyclic carbenes↗
DOE OSTI2017

Exploiting the flexibility and the polarization of ferroelectric perovskite surfaces to achieve efficient photochemistry and enantiospecificity

This research project explored the catalytic properties of complex surfaces of functional materials. The PI used first-principles density functional theory (DFT) calculations to explore a tightly integrated set of properties. The physical properties of complex functional materials that influence surface chemistry were explored, including bulk and surface electric dipoles, and surface conductivity. The energetic, compositional, electronic, and chemical properties of the surfaces of these materials were explored in detail, and connections between material properties and chemical reactivity were established. This project led to 28 publications, including Nat. Comm., JACS, 3 PRL, 7 PRB, 2 ACS Nano, 2 Nano Lett., 4 JPCL, 2 JCP, Chem. Mater., ACS Appl. Mater. Interfaces, Phys. Rev. Appl., and a U.S. Patent on surface catalysts. The key accomplishments in this project involved work in six coordinated areas: pioneering ways to control bulk dipoles in order to dynamically affect catalysis, exploring novel ways of bringing charge to the surface for redox catalysis, nonstoichiometric surfaces offering new sites for heterogeneous catalysis, illustrating how surface catalysis responds to applied pressure, catalytic growth of carbon-based materials, and new computational methods allowing more accurate exploration of molecule-surface interactions

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1981

An analysis of the effect of hemispheric land-ocean areal distribution upon earth's emitted longwave radiation

Energy balance climate models are used to approximate the global climate based on a zonally-defined land and water area grid. A comparison is made between linear earth-atmosphere-emitted longwave radiation parameterization and a satellite data representation of the same radiation budget available. The satellite data indicate sharp differences between monthly averaged profiles of emitted LW radiation over land and water surfaces in low latitudes, which range from 40 watts/sq m in January, to 9 watts/sq m in May. It is concluded that the linear representation over land and water surfaces which are primarily functions of surface temperature do not characterize the differences in the land/water profiles shown to exist in the Nimbus 6 ERB data.

Stephenson-Graves, D.↗
NASA NTRS1985

AAFE RADSCAT 13.9-GHz measurements and analysis - Wind-speed signature of the ocean

The Advanced Applications Flight Experiment Radiometer Scatterometer, or 'AAFE RADSCAT', was developed as a research tool for the evaluation of the use of microwave remote sensors in gathering data on wind speed at the ocean's surface. The most important function of AAFE RADSCAT was to furnish a data base of ocean normalized radar cross section (NRCS) measurements as a function of surface wind vector at 13.9 GHz. The NRCS measurements cover a wide parametric range of incidence and azimuth angles and winds. Attention is presently given to analyses of data from the 26 RADSCAT flights during which the quality of the sensors and the surface wind measurements were felt to be understood; subsets of the data base are used to model the relationship between the Ku-band radar signature and the ocean surface wind vector.

Schroeder, L. C.↗
NASA NTRS2013

Sub-micron surface plasmon resonance sensor systems

Wearable or implantable devices combining microfluidic control of sample and reagent flow and micro-cavity surface plasmon resonance sensors functionalized with surface treatments or coatings capable of specifically binding to target analytes, ligands, or molecules in a bodily fluid are provided. The devices can be used to determine the presence and concentration of target analytes in the bodily fluids and thereby help diagnose, monitor or detect changes in disease conditions.

Glazier, James A.↗
NASA NTRS1987

Determination of surface shear stress with the naphthalene sublimation technique

Aeolian entrainment and transport are functions of surface shear stress and particle characteristics. Measuring surface shear stress is difficult, however, where logarithmic wind profiles are not found, such as regions around large roughness elements. An outline of a method whereby shear stress can be mapped on the surface around an object is presented. The technique involves the sublimation of naphthalene (C10H8) which is a function of surface shear stress and surface temperature. This technique is based on the assumption that the transfer of momentum, heat and mass are analogous (Reynolds analogy). If the Reynolds analogy can be shown to be correct for a given situation, then knowledge of the diffusion of one property allows the determination of the others. The analytical framework and data acquisition for the method are described. The technique was tested in the Planetary Geology Wind Tunnel. Results show that the naphthalene sublimation technique is a reasonably accurate method for determining shear stress, particularly around objects where numerous point values are needed.

Lee, J. A.↗
DOE OSTI2023

A prescription for the asteroseismic surface correction

In asteroseismology, the surface effect refers to a disparity between the observed and the modelled frequencies in stars with solar-like oscillations. It originates from improper modelling of the surface layers. Correcting the surface effect usually requires using functions with free parameters, which are conventionally fitted to the observed frequencies. On the basis that the correction should vary smoothly across the H–R diagram, we parameterize it as a simple function of surface gravity, effective temperature, and metallicity. We determine this function by fitting a wide range of stars. The absolute amount of the surface correction decreases with luminosity, but the ratio between it and νmax increases, suggesting the surface effect is more important for red giants than dwarfs. Applying the prescription can eliminate unrealistic surface correction, which improves parameter estimations with stellar modelling. Using two open clusters, we found a reduction of scatter in the model-derived ages for each star in the same cluster. As an important application, we provide a new revision for the Δν scaling relation that, for the first time, accounts for the surface correction. The values of the correction factor, f Δν , are up to 2 percent smaller than those determined without the surface effect considered, suggesting decreases of up to 4 percent in radii and up to 8 percent in masses when using the asteroseismic scaling relations. This revision brings the asteroseismic properties into an agreement with those determined from eclipsing binaries. The new correction factor and the stellar models with the corrected frequencies are available at https://www.github.com/parallelpro/surface.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Computational Investigation on Hydrodeoxygenation (HDO) of Acetone to Propylene on α-MoO 3 (010) Surface

Density functional theory (DFT) calculations were performed on the multistep hydrodeoxygenation (HDO) of acetone (CH 3 COCH 3 ) to propylene (CH 3 CHCH 2 ) on a molybdenum oxide (α-MoO 3 ) catalyst following an oxygen vacancy-driven pathway. First, a perfect O-terminated α-MoO 3 (010) surface based on a 4 × 2 × 4 supercell is reduced by molecular hydrogen (H 2 ) to generate a terminal oxygen (O t ) defect site. This process occurs via a dissociative chemisorption of H 2 on adjacent surface oxygen atoms, followed by an H transfer to form a water molecule (H 2 O). Next, adsorption of CH 3 COCH 3 on the oxygen-deficient Mo site forms an O–Mo bond and then the chemisorbed CH 3 COCH 3 forms CH 3 COCH 2 by transfer of an H atom to an adjacent O t site. The surface bound hydroxyl (OH) then transfers the H atom to the immobilized O atom to form surface-bound enol, CH 3 CHOCH 2 . The next step releases CH 3 CHCH 2 into the gas phase, while simultaneously oxidizes the surface back to a perfect O-terminated α-MoO 3 (010) surface. The adsorption of H 2 , and the formation of a terminal oxygen (Ot) vacancy, moves the conduction band minimum (CBM) from 1.2 eV to 0 and 0.3 eV, respectively. Climbing image-nudged elastic band (CI-NEB) calculations using a Perdew–Burke–Ernzerhof (PBE) functional in combination with double-ζ valence (DZV) basis sets indicate that the dissociative adsorption of H 2 is the rate-limiting step for the catalytic cycle with a barrier of 1.70 eV. Furthermore, the lower barrier for surface-mediated H transfer from primary-to-secondary carbon atom (0.63 eV) compared to that of a concerted direct H transfer to the secondary C atom with simultaneous desorption (2.02 eV) emphasizes the key role played by the surface in H transfer for effective deoxygenation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations

We compare several established approaches for propagating wave functions and calculating hopping probabilities within the fewest switches surface hopping (FSSH) algorithm for difficult cases with many electronic states and many trivial crossings. If only a single time step (Δt c ) is employed, we find that no published approach can accurately capture the dynamics correctly unless Δt c → 0 (which is not computationally feasible). If multiple time steps are employed, for a fixed classical time step (Δt c ), a robust scheme can be found for dynamically choosing quantum time steps (δt q1 and δt q2 ) and calculating hopping probabilities so that one can systematically reduce all errors and achieve maximally efficient accuracy; scattering calculations confirm that one can choose a fairly large classical time step. Furthermore, the robust scheme presented here uses both the “local diabatic” and adiabatic interpolation and thus borrows elements from both the Granucci/Persico and Meek/Levine algorithms. Our findings should be broadly applicable in the future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗