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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Enhanced Raman spectroscopic study of rotational isomers on metal surfaces

Surfaced-enhanced Raman spectroscopy has been used to study rotational isomers of succinonitrile and N-methyl-thioacetamide on Cu and Ag surfaces. Both the gauche and trans conformers of succinonitrile are found to chemisorb on the metal surface. The doubly degenerate nu(C-triple bond-N) in the free molecules is removed when succinonitrile adsorbs on copper, which indicates that the two (C-triple bond-N) groups are no longer chemically equivalent. Both conformers are found to coordinate to the copper surface through the pi system of one of the two (C-triple bond-N) groups. In the case of N-methyl-thioacetamide, the population of the cis isomer is greatly increased on Cu and Ag surfaces. This is probably due to surface-induced cis-trans isomerization, in which the predominant trans isomer is converted to the cis isomer.

Loo, B. H.↗
DOE OSTI2024

2D Ionic Liquid-Like State of Charged Rare-Earth Clusters on a Metal Surface

Rare-earth complexes are vital for separation chemistry and useful in many advanced applications including emission and energy upconversion. Here, 2D rare-earth clusters having net charges are formed on a metal surface, enabling investigations of their structural and electronic properties on a one-cluster-at-a-time basis using scanning tunneling microscopy. While these ionic complexes are highly mobile on the surface at ≈100 K, their mobility is greatly reduced at 5 K and reveals stable and self-limiting clusters. In each cluster, a pair of charged rare-earth complexes formed by electrostatic and dispersive interactions act as a basic unit, and the clusters are chiral. Unlike other non-ionic molecular clusters formed on the surfaces, these rare-earth clusters show mechanical stability. Moreover, their high mobility on the surface suggests that they are in a 2D liquid-like state.

36 MATERIALS SCIENCE↗
NASA NTRS1930

Rate of Heat Transfer from Finned Metal Surfaces

The object was to evaluate the factors which control the rate of heat transfer to a moving current of air from finned metal surfaces similar to those used on aircraft engine cylinders. The object was to establish data which will enable the finning of cooling surfaces to be designed to suit the particular needs of any specific application. Most of the work was done on flat copper specimens 6 inches square, upon which were mounted copper fins with spacings varying from 1/2 inch to 1/12 inch. All fins were 1 inch deep, 6 inches long, and .020 inch thick. The results of the investigation are given in the form of curves included here. In general, it was found that for specimens of this kind, the effectiveness of a given fin does not decrease very rapidly until its distance from adjacent fins has been reduced to 1/9 or 1/10 of an inch. A formula for the heat transfer from a flat surface without fins was developed, and an approximate formula for the finned specimens is suggested.

Taylor, G Fayette↗
NASA NTRSDate not supplied

Mitigation of Silver Ion Loss from Solution by Polymer Coating of Metal Surfaces, Part IV

Ionic silver (Ag+) biocide is a leading candidate to provide residual microbial control in spacecraft potable water systems, but suffers from rapid concentration loss due to interactions with the metallic storage containers and tubing. One approach to resolve this problem is the coating of metal surfaces with an inert barrier film. In previous reports, we have described our investigations addressing Ag+ loss mitigation and adhesion performance of parylene barrier coatings on coupons of several metal alloys and 316Ltubing under static immersion. In such conditions, parylene-C and -AF4 coatings have shown excellent Ag+loss mitigation and mixed long-term adhesion performance, depending on parylene species and substrate surface chemistry/structure. In Part IV of this series, we report on our work to investigate the performance of parylene-C barrier coatings, under more challenging and realistic conditions, in order to evaluate potential suitability for use. The resilience and associated Ag+ loss with Parylene-C coating on½” (12.7 mm)316L tubing and fittings under medium-term immersion and repeated fitting dis/reassembly were investigated. Potential mechanical challenges to barrier coatings in spacecraft potable water systems were investigated, with two main focuses being identified: liquid flow/pressure cycling in tubing and cyclic operation of bellows in positive-expulsion storage tanks. Two corresponding testbeds for experimental characterization of coating performance were developed. In the Flow/Pressure Testbed System, Ag+ solution will be pumped through internally coated 316L tubing, with optional pressure cycling. In the Bellows Tank Testbed System, an internally coated edge-welded 316L bellows containing Ag+ solution will be cyclically extended and compressed, analogous to the operation of bellows tanks used for potable water storage and delivery on the International Space Station. The design and operation of these testbeds are described. Finally, the Ag+ adsorption and saturation behaviors of Kalrez and Viton, for potential use as seal materials in fittings and other connections, were characterized in limited experiments.

mitigation↗
NASA NTRS1995

The local metallicity-surface brightness relationship in galactic disks

We present the results of a first attempt to employ multiaperture masks to obtain spectrophotometry of H II regions in nearby galaxies. A total of 97 H II regions in six southern spiral galaxies were observed using a combination of multiaperture masks and conventional long-slit spectrophotometry. The oxygen abundances derived from the multiaperture mask observations using the empirical abundance diagnostic R(sub 23) are shown to be consistent with those from long-slit spectra and generally show better reproducibility and object definition. Although the number of objects that can be observed simultaneously with this particular system is still quite limited compared with either imaging spectrophotometry or fiber-fed spectrographs, the spectral resolution offered and high throughput in the blue help make multiaperture spectrophotometry a competitive technique for increasing the sampling of H II regions in both radial distance and luminosity. There is still no clear trend of abundance gradient with either the galaxy's luminosity or its Hubble type, although the extrapolated central abundance does appear to correlate with galaxy luminosity/mass. In order to avoid difficulty in choosing an appropriate normalizing radius, we instead plot the oxygen abundance against the underlying I-band surface brightness at the radial distance of the H II region and confirm the existence of a local metallicity-surface brightness reltaionship within the disks of spiral galaxies. Although the simple closed-boc model of galaxy evolution predicts almost the right form of this relationship, a more realistic multizone model employing expnentially decreasing gas infall provides a more satisfactory fit to the observational data, provided the expected enriched gas return from dying low-mass stars shedding their envelopes at late epochs is properly taken into account. This same model, with a star formation law based upon self-regulating star formation in a three-dimensional disk (Dopita & Ryder 1994), is equally capable of accounting for the observed relationship between recent massive star formation and stellar surface brightness (Ryder & Dopita 1994).

Ryder, Stuart D.↗
DOE OSTI2021

AIMD simulations of water over transition metal surfaces

AIMD simulations of water molecules over (111) surfaces of Ag, Au, Cu, Pt, Pd, and Rh, (211) and (100) surfaces of Ag, Au, Cu, and Pt, and (0001) surface of Ru. Data used for analysis in "OH binding energy as a universal descriptor of the potential of zero charge on transition metal surfaces," which can be found on ChemRxiv with DOI 10.26434/chemrxiv-2021-dkb6l.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Exploring Electrocatalysis of Methane on Transition Metal Surfaces (Final Technical Report)

The original primary objective of this project focused on detailed and systematic molecular-level mechanistic studies of low-temperature (~100 °C) electrochemical (EC) direct methane-to-methanol (DMTM) conversion on selected transition metal surfaces. The latter include PtRu, PdAu, and NiCu electrocatalysts. Specifically, the proposed studies aimed to test a bifunctional hypothetical DMTM reaction mechanism on these electrocatalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Generalized Brønsted‐Evans‐Polanyi Relationships for Reactions on Metal Surfaces from Machine Learning

Abstract Brønsted‐Evans‐Polanyi (BEP) relationships, i. e., a linear scaling between reaction and activation energies, lie at the core of computational design of heterogeneous catalysts. However, BEPs are not general and often require reparameterization for each class of reactions. Here we construct generalized BEPs (gBEPs), which can predict activation energies for a diverse dataset of reactions of C, O, N and H containing molecules on metal surfaces. In a first step we develop a set of descriptors based on scaling relationships that can capture the change in chemical identity of reactants during the reaction. Subsequently, we use the reaction energy, these descriptors and a single descriptor for the surface structure to parameterize machine learning based regression approaches for the prediction of activation energies. The best approach we developed shows a Mean Absolute Error (MAE) of 0.11 eV for the training set (80 % of the data set) and 0.23 eV for the test set (20 % of the data set). The methodology presented here allows to calculate activation energies within fractions of seconds on a typical personal computer and due to its generality, accuracy and simplicity in application it might prove to be useful in transition metal catalyst design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Above-threshold multiphoton photoemission from noble metal surfaces

Exciting solids with intense femtosecond laser pulses prompts electrons of the interrogated material to respond in a highly nonlinear manner, as is evident in the emission of high-order harmonic radiation and photoelectrons with kinetic energies well above that of the driving photons. Such high-field interactions can be resolved, for example, in above-threshold multiphoton photoemission (ATP) spectroscopy. In this work, we interrogate the nonlinear photoelectric responses of the pristine copper, silver, and gold noble metal surfaces in (111) and (100) crystal orientations in the perturbative regime. Using multiphoton photoemission spectroscopy (mPP) excited by finely tuned optical fields, we characterize enhancement of the mPP and ATP yields from (111) surfaces in selected k||-momentum ranges when the occupied Shockley surface (SS) states are (near-)resonantly coupled by multiphoton transitions to image potential (IP) intermediate states in the excitation process. The ATP signal from the IP states of (111) surfaces is largely defined by their formation through polarization of SS electrons; this observation is contrasted with ATP experiments from the Ag(100) surface, for which the SS becomes an unoccupied resonance and the IP states can only be excited from bands with significantly more bulk character. In addition, based on the optical power and nonlinear order-dependent mPP spectra, we provide evidence for ATP being a one-step, rather than a sequential process, as previously postulated.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

When do hydrocarbons dewet metal surfaces? The case of coronene on Cu(111)

Here, we have used scanning tunneling microscopy and density functional theory calculations to study molecular layers of coronene on Cu(111). The structure and stability of these layers is determined by the balance between coronene-substrate and coronene-coronene interactions. Here, we characterize this balance by measuring the maximum coverage before coronene dewets the substrate to form three-dimensional islands. We find that coronene molecules lie parallel to the substrate at the maximum coverage, in contrast to previous observations of tilted coronene on metal surfaces. We attribute this previously reported tilt to a metastability caused by an activation barrier to nucleate three-dimensional islands.

36 MATERIALS SCIENCE↗
NASA NTRS1975

Binding of an adatom to a simple metal surface

The density functional formalism of Hohenberg and Kohn is used to investigate the energies, charge densities and forces which hold an adatom on the surface of a simple metal. The valence wavefunction of the adatom is fitted to the Herman-Skillman solutions at large distance and is simplified somewhat in the core region. The field of the ion is represented by the Ashcroft pseudopotential. For the metal the jellium model is used. Detailed calculations are carried out for a sodium adatom on a sodium surface. Simply juxtaposing adatom and surface gives a binding energy of about 1/3 eV. This value is approximately twice the surface energy per atom in the close-packed plane. Charge redistributions as determined variationally increase the binding energy by about 10%. The equilibrium distance for the adatom turns out to be 1.66 A from the surface, as compared with 1.52 A, the observed value for one-half the distance between the close-packed planes.

Huntington, H. B.↗
NASA NTRS1971

Surface field analysis of splitting of orbitals of atoms and ions approaching a metal surface.

The splitting of p- and d-orbitals of an atom or an ion which is caused by the locally varying potential near the surface of a realistic metal has been studied for bcc and fcc substrates. A quasi-ionic model is reasonable at close distance, inasmuch as the electron gas does not completely screen the ionic cores. The arrangement of ion cores near the surface causes the potential to vary in three dimensions. Expressions for energy levels were derived for an unsymmetric group using the quasi-ionic model and techniques used in the treatment of crystal field of nearest neighbors. A number of cases involving ions, as well as atoms in the vicinity of a metal substrate were numerically evaluated.

Rao, P. V. S.↗
DOE OSTI2020

Exploring Electrocatalysis of Methane on Transition Metal Surfaces

Methane is a potent greenhouse gas because it has a heat-absorbing ability that is 20 times stronger than the better-known carbon dioxide. It is also the dominant component of nature gas (>70%). Its current greenhouse effect is only second to carbon dioxide largely because of its relatively low atmospheric concentration. Alarmingly, however, the latter has seen a 1.5-time increase since 1750, mainly due to anthropogenic livestock farming, coal and natural gas mining, and organic matter decomposing in waste landfills. Mitigating such a trend effectively and efficiently is therefore highly desirable and intensely sought for. This final technical report describes some exciting research progresses made over the last three years supported financially by the aforementioned award. The research conducted focused on exploring electrochemical direct methane to methanol (DMTM) conversion under mild conditions. The goal of research was to explore the possibility of developing potentially game-changing electrocatalysts and electrocatalysis that can convert methane directly to methanol in a most sustainable way for curbing its effect on global warming. Progress has been made in the following three directions. First, by adapting a hydrogen fuel-cell configuration that enables gaseous methane to be transported directly to the electrocatalyst surface, we have overcome the perennial difficulty in measuring activity of methane electro-oxidation at low temperature and ambient pressure that has prevented any meaningful studies of electrocatalysis of methane conversion thus far. Second, we have developed a novel and operational in situ electrochemical infrared (IR) spectral cell for studying electrocatalysis of direct methane to methanol conversion. This novel cell is also expected to alleviate the measuring difficulty caused by low solubility of methane in aqueous electrolyte and low sticking coefficient for methane adsorption onto transition metal surface. It will improve significantly the IR’s signal to noise ratio. Third, we have successfully synthesized nano-sizing copper (Cu) exchanged zeolite mordenite (Cu-ZMOR) and coated it with carbon that enabled electrochemical access to the encaged Cu ions. This opens a door to unravel the chemistry of Cu ions in catalyzing direct methane to methanol conversion under mild experimental conditions. Altogether, these progresses achieved have laid a solid foundation for further exploring electrocatalysis of direct methane to methanol conversion in general where there exists “a plenty of room” for new discoveries and developments.

03 NATURAL GAS↗
NASA NTRS1992

Evaluation of ultrasonic cavitation of metallic and non-metallic surfaces

1,1,2 trichloro-1,2,2 trifluoro ethane (CFC-113) commercially known as Freon-113 is the primary test solvent used for validating the cleaned hardware at the Kennedy Space Center (KSC). Due to the ozone depletion problem, the current United States policy calls for the phase out of Freons by 1995. NASAs chlorofluorocarbon (CFC) replacement group at KSC has opted to use water as a replacement fluid for the validation process since water is non-toxic, inexpensive, and is environmentally friendly. The replacement validation method calls for the ultrasonification of the small parts with water at 52 C for a cycle or two of 10 min duration wash using commercial ultrasonic baths. In this project, experimental data was obtained to assess the applicability of the proposed validation method for any damage of the metallic and non-metallic surfaces resulting from ultrasonic cavitation.

Mehta, Narinder K.↗
NASA NTRS1986

Nonlocal screening in metal surfaces

Due to the effect of the nonuniform environment on the static screening of the Coulomb potential, the local-density approximation for the particle-hole interaction is found to be inadequate to determine the surface energy of simple metals. Use of the same set of single-particle states, and thus the same one-body density and the same work function, has eliminated the single-electron states in favor of the structure of the short-ranged correlations as the basis of this effect. A posteriori simplifications of the Fermi hypernetted-chain theory may be found to allow the same calculational accuracy with simpler computational tools.

Krotscheck, E.↗
DOE OSTI2023

Theoretical assessments of CO 2 activation and hydrogenation pathways on transition-metal surfaces

Carbon dioxide (CO 2 ) hydrogenation on transition-metal active sites offers a promising carbon utilization route toward mitigating greenhouse gas emissions. C 1 products are often formed in parallel during CO 2 hydrogenation, prompting investigations into the intrinsic properties of transition metals that drive activity and product selectivity. Here, in this work, close-packed surfaces of a selection of transition-metal catalysts (Ni, Co, Rh, Ru, Pd, and Pt) were studied with density functional theory (DFT) calculations to understand their fundamental reactivities for CO 2 transformation reactions. Results indicate that CO 2 conversion proceeds through CO* formation and hydrogenation to form C 1 products (* denotes an adsorbed species). Ni, Co, Rh, and Ru favor CO/CH 4 formation, while Pd and Pt favor CO/CH 3 OH formation. The ability of a metal to dissociate C-O bonds drives selectivity between CH 4 and CH 3 OH, while competition between CO* desorption and surface hydrogenation describes CO selectivities. The C-O bond dissociation steps often impose the highest barrier along CH 4 formation reaction profiles, suggesting their kinetic relevance for CH 4 formation rates. The provided DFT-derived data sets detail a comprehensive reaction network of elementary steps relevant to C 1 chemistries, ultimately offering a benchmark for insights into design strategies for materials that exploit transition-metal active sites in carbon capture or utilization processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Emission FTIR analyses of thin microscopic patches of jet fuel residue deposited on heated metal surface

Deposits laid down in patches on metal strips in a high pressure/high temperature fuel system simulator operated with aerated fuel at varying flow rates were analyzed by emission FTIR in terms of functional groups. Significant differences were found in the spectra and amounts of deposits derived from fuels to which small concentrations of oxygen-, nitrogen-, or sulfur-containing heterocyclics or metal naphthenates were added. The spectra of deposits generated on strips by heating fuels and air in a closed container were very different from those of the flowing fluid deposits. One such closed-container dodecane deposit on silver gave a strong surface-enhanced Raman spectrum.

Lauer, J. L.↗