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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Covalent surface modifications and superconductivity of two-dimensional metal carbide MXenes

Versatile chemical transformations of surface functional groups in two-dimensional transition-metal carbides (MXenes) open up a previously unexplored design space for this broad class of functional materials. We introduce a general strategy to install and remove surface groups by performing substitution and elimination reactions in molten inorganic salts. Successful synthesis of MXenes with oxygen, imido, sulfur, chlorine, selenium, bromine, and tellurium surface terminations, as well as bare MXenes (no surface termination), was demonstrated. These MXenes show distinctive structural and electronic properties. For example, the surface groups control interatomic distances in the MXene lattice, and Ti n +1 C n ( n = 1, 2) MXenes terminated with telluride (Te 2− ) ligands show a giant (>18%) in-plane lattice expansion compared with the unstrained titanium carbide lattice. The surface groups also control superconductivity of niobium carbide MXenes.

Kamysbayev, Vladislav↗
DOE OSTI2024

Electrochemical Capacitance Traces with Interlayer Spacing in Two‐dimensional Conductive Metal–Organic Frameworks

Abstract Electrically conductive metal–organic frameworks (MOFs) are promising candidates for electrochemical capacitors (EC) for fast energy storage due to their high specific surface areas and potential for redox activity. To maximize energy density, traditional inorganic pseudocapacitors have utilized faradaic processes in addition to double‐layer capacitance. Although conductive MOFs are usually comprised of redox active ligands which allow faradaic reactions upon electrochemical polarization, systematic studies providing deeper understanding of the charge storage processes and structure‐function relationships have been scarce. Here, we investigate the charge storage mechanisms of a series of triazatruxene‐based 2D layered conductive MOFs with variable alkyl functional groups, Ni 3 (HIR 3 ‐TAT) 2 (TAT=triazatruxene; R=H, Et, n ‐Bu, n ‐Pent). Functionalization of the triazatruxene core allows for systematic variation of structural parameters while maintaining in‐plane conjugation between ligands and metals. Specifically, R groups modulate interlayer spacing, which in turn shifts the charge storage mechanism from double‐layer capacitance towards pseudocapacitance, leading to an increase in molar specific capacitance from Ni 3 (HIH 3 ‐TAT) 2 to Ni 3 (HIBu 3 ‐TAT) 2 . Partial exfoliation of Ni 3 (HIBu 3 ‐TAT) 2 renders redox active ligand moieties more accessible, and thus increases the dominance of faradaic processes. Our strategy of controlling charge storage mechanism through tuning the accessibility of redox‐active sites may motivate further design and engineering of electrode materials for EC.

Su, Alice Y.↗
DOE OSTI2024

Electrochemical Capacitance Traces with Interlayer Spacing in Two‐dimensional Conductive Metal–Organic Frameworks

Abstract Electrically conductive metal–organic frameworks (MOFs) are promising candidates for electrochemical capacitors (EC) for fast energy storage due to their high specific surface areas and potential for redox activity. To maximize energy density, traditional inorganic pseudocapacitors have utilized faradaic processes in addition to double‐layer capacitance. Although conductive MOFs are usually comprised of redox active ligands which allow faradaic reactions upon electrochemical polarization, systematic studies providing deeper understanding of the charge storage processes and structure‐function relationships have been scarce. Here, we investigate the charge storage mechanisms of a series of triazatruxene‐based 2D layered conductive MOFs with variable alkyl functional groups, Ni 3 (HIR 3 ‐TAT) 2 (TAT=triazatruxene; R=H, Et, n ‐Bu, n ‐Pent). Functionalization of the triazatruxene core allows for systematic variation of structural parameters while maintaining in‐plane conjugation between ligands and metals. Specifically, R groups modulate interlayer spacing, which in turn shifts the charge storage mechanism from double‐layer capacitance towards pseudocapacitance, leading to an increase in molar specific capacitance from Ni 3 (HIH 3 ‐TAT) 2 to Ni 3 (HIBu 3 ‐TAT) 2 . Partial exfoliation of Ni 3 (HIBu 3 ‐TAT) 2 renders redox active ligand moieties more accessible, and thus increases the dominance of faradaic processes. Our strategy of controlling charge storage mechanism through tuning the accessibility of redox‐active sites may motivate further design and engineering of electrode materials for EC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Machine‐Learning‐Driven Exploration of Surface Reconstructions of Reduced Rutile TiO 2

Titanium dioxide (TiO 2 ) is widely used as a catalyst support due to its stability, tunable electronic properties, and surface oxygen vacancies, which are crucial for catalytic processes such as the reverse water-gas shift (RWGS) reaction. Reduced TiO 2 surfaces undergo complex surface reconstructions that endow unique properties but are computationally challenging to describe. In this study, we utilize machine-learning interatomic potentials (MLIPs) integrated with an active-learning workflow to efficiently explore reduced rutile TiO 2 surfaces. This approach enabled the prediction of a phase diagram as a function of oxygen chemical potential, revealing a variety of reconstructed phases, including a previously unreported subsurface shear plane structure. We further investigate the electronic properties of these surfaces and validate our results by comparing experimental and theoretical high-resolution transmission electron microscopy (HRTEM). Our findings provide new insights into how extreme surface reductions influence the structural and electronic properties of TiO 2 , with potential implications for catalyst design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Stable Pentagonal Layered Palladium Diselenide Enables Rapid Electrosynthesis of Hydrogen Peroxide

Electrosynthesis of hydrogen peroxide (H 2 O 2 ) via the two-electron oxygen reduction reaction (2e – ORR) is promising for various practical applications, such as wastewater treatment. However, few electrocatalysts are active and selective for 2e – ORR yet are also resistant to catalyst leaching under realistic operating conditions. Here, a joint experimental and computational study reveals active and stable 2e – ORR catalysis in neutral media over layered PdSe 2 with a unique pentagonal puckered ring structure type. Computations predict active and selective 2e – ORR on the basal plane and edge of PdSe 2 , but with distinct kinetic behaviors. Further, electrochemical measurements of hydrothermally synthesized PdSe 2 nanoplates show a higher 2e – ORR activity than other Pd–Se compounds (Pd 4 Se and Pd 17 Se 15 ). PdSe 2 on a gas diffusion electrode can rapidly accumulate H 2 O 2 in buffered neutral solution under a high current density. The electrochemical stability of PdSe 2 is further confirmed by long device operational stability, elemental analysis of the catalyst and electrolyte, and synchrotron X-ray absorption spectroscopy. This work establishes a new efficient and stable 2e – ORR catalyst at practical current densities and opens catalyst designs utilizing the unique layered pentagonal structure motif.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1983

Effect of flow on the acoustic performance of extended reaction lined ducts

A model is developed for the effects of uniform and boundary-layer mean flow on the attenuation and propagation of harmonically excited sound waves in an extended reaction lined cylindrical duct. A duct geometry consisting of an annular outer region of bulk material surrounding an inner cylinder of air is utilized. A numerical solution is obtained for the coupled wave equations governing the motion of the sound in both the inner and annular regions. It is found that the numerically predicted attenuation and propagations constants are in excellent agreement with measured values using Kevlar as the liner material for plane-wave mode (O,O) excitation over a wide range of mean flows and sound frequency. The boundary-layer effects are determined to be unimportant, at least for plane-wave sound. In addition, numerical studies indicate small differences between the use of either the radial velocity or the radial displacement boundary conditions.

Hersh, A. S.↗
NASA NTRS1994

Formation of thin sulfide rinds on the CM parent body

Many of the textures that are observed in CM chondrites have been alternately assigned nebular, parent-body, or combined nebular-parent body origins. Since it is very difficult to substantiate the production of complex textures in the nebula, an alternate approach to this problem is to rigorously determine which of the observable textures could have been produced by reasonable aqueous alteration processes on the CM parent body. Potential parent body reactions involving S deserve special attention because S-bearing phase define many important CM textures, such as rims. We have examined the possibility that the thin (about 5 microns) rinds of sulfides observed around some partially dissolved olivines within the chondrules and matrixes of CM chondrites were formed by the preferential precipitation of sulfides at or near dissolving olivine boundaries during parent-body alteration. Our model defines two infinite and parallel planes of olivine that are separated by pure water. Average separation distances between olivine grains in CM chondrites at the time of accretion (about 100-200 microns) were estimated by assuming a closed system fluid/rock ratio of 45% and varying the bimodal grain-size distribution. We restrict our calculations to the case of an isochemical system with sufficient bisulfide in solution to account for precipitation of pyrrhotite at STP. Our model examines the possibility that dissolving olivines with compositions between Fo(sub 0.9) and Fo(sub 0.4) can produce a strong gradient of Fe(2+) at pHs from 7 to 12 such that the precipitation of pyrrhotite will be initiated at the olivine-fluid boundary. Since CM phase equilibria is consistent with highly reducing conditions, Fe released by olivines would largely remain in solution as Fe(2+) until the solubility product of a Fe(2+) bearing phase was exceeded. Our calculations indicate that all examined combinations of olivine composition and pH yield a strong Fe(2+) gradient at the time the pyrrhotite solubility is exceeded near the olivine-fluid boundary. This favors the initiation of sulfide precipitation around dissolving olivines. However, sulfide rinds are not observed around all partially dissolved olivine grains in CM chondrites, which suggests that the availability of aqueous sulfide species limits the production of the thin sulfide rinds.

Browning, L. B.↗
DOE OSTI2025

Computational insights into hydrogen adsorption energies on medium-entropy oxides

High entropy oxides (HEOs) have emerged as promising catalysts for several important chemical transformations including alkane activation. Hydrogen adsorption energy (HAE) has been used as a key descriptor for many reactions including methane C–H activation and hydrogen evolution reactions. Hence, understanding the relationship between HAEs and the surface chemistry of HEO surfaces could lay the foundation for meaningful correlations among methane C–H activation, HAE, and the complex, local environment of HEO surfaces. Here, we used a medium-entropy oxide as a prototypical system – Mg 0.25 Ni 0.25 Cu 0.25 Zn 0.25 O with a rock-salt structure – to interrogate these relationships. We sampled 2000 different surfaces of its (100) plane and calculated the HAEs at randomly chosen surface O sites using density functional theory (DFT). Our analysis of the 2000 data points reveals that the HAEs at the surface O sites are significantly influenced by the local environment around the adsorption sites, particularly the nature of the metal atom directly below the surface O site where H adsorbs. After comparing several popular graph-neural-network-based machine learning models, we found that the DimeNet++ model performed best achieving satisfactory accuracy in predicting HAEs for both Mg 0.25 Ni 0.25 Cu 0.25 Zn 0.25 O and slightly varied compositions. Our work underscores the promise of such models and the need for further refinement to address the complexity of HEOs.

Song, Haohong [Vanderbilt Univ., Nashville, TN (Un↗
NASA NTRS2004

Corrugated and Composite Nozzle-Inlets for Thrust and Noise Benefits

The following research results are based on development of an approach previously proposed and investigated in for optimum nozzle design to obtain maximum thrust. The design was denoted a Telescope nozzle. A Telescope nozzle contains one or several internal designs, which are inserted at certain locations into a divergent conical or planar main nozzle near its exit. Such a design provides additional thrust augmentation over 20% by comparison with the optimum single nozzle of equivalent lateral area, What is more, experimental acoustic tests have discovered an essential noise reduction due to application of Telescope nozzles. In this paper, some additional theoretical results are presented for Telescope nozzles and a similar approach is applied for aero-performance improvement of a supersonic inlet. Numerical simulations were conducted for supersonic flow into the divergent portion of a 2D or axisymmetric nozzle with several plane or conical designs as well as into a 2D or axisymmetric supersonic inlet with a forebody. The Kryko-Godunov marching numerical scheme for inviscid supersonic flows was used. Several cases were tested using the NASA CFL3d and IM/MSU Russian codes based on the full Navier-Stokes equations. Numerical simulations were conducted for non reacting flows (both codes) as well as for real high temperature gas flows with non-equilibrium chemical reactions (the latter code). In general, these simulations have confirmed essential benefits of Telescope design applications in propulsion system. Some preliminary numerical simulations of several typical inlet designs were conducted with the goal of inlet design optimization for maneuvering flight conditions.

Gilinsky, M.↗
NASA NTRS1986

Measurements of n-p correlations in the reaction of relativistic neon with uranium

We report a preliminary measurement of coincident neutron-proton pairs emitted at 45 degrees in the interaction of 400, 530, and 650 MeV/A neon beams incident on uranium. Charged particles were identified by time of flight and momentum, as determined in a magnetic spectrometer. Neutral particles were detected using a thick plastic scintillator, and their time of flight was measured between an entrance scintillator, triggered by a charged particle, and the neutron detector. The scatter plots and contour plots of neutron momentum vs. proton momentum appear to show a slight correlation ridge above an uncorrelated background. The projections of this plane on the n-p momentum difference axis are essentially flat, showing a one standard deviation enhancement for each of the three beams energies. At each beam energy, the calculated momentum correlation function for the neutron-proton pairs is enhanced near zero neutron-proton momentum difference by approximately one standard deviation over the expected value for no correlation. This enhancement is expected to occur as a consequence of the attractive final state interaction between the neutron and proton (i.e., virtual or "singlet" deuterons). The implications of these measurements are discussed.

NASA Program Space Medicine↗
DOE OSTI2026

Pulsed laser synthesis of mesoporous metal chalcogenide thin films

Mesoporous films of the metal chalcogenide B-FeSe were grown on MgO substrates by KrF pulsed laser deposition (PLD) in an argon background. At 100 mTorr, gated intensified charge-coupled device imaging and ion probe measurements showed that the plasma plume responsible for crystal growth initially comprised three components, with distinct expansion velocities. Plume interactions with the substrate heater and ablation target gave rise to complex dynamics, including collisions between the charged leading edge—rebounding between the substrate and the target—and slower-moving species in the plume interior. Film growth was dominated by species with kinetic energies ≤0.5 eV/atom. X-ray reflectivity revealed that films grown in this environment—with a substrate temperature of 350 ° C, a laser fluence of 1.0 J cm −2 , and a 7.5 mm 2 spot area—formed a porous framework with 15% porosity. Atomic force microscopy showed surface features that suggest pore sizes below 100 nm. X-ray diffraction indicated that the porous films were epitaxial with respect to the substrate and likely grew by oriented-attachment of gas-phase molecular clusters or very small nanoparticles, in contrast to the conventional epitaxy of vacuum films from atomic constituents. The in-plane orientation of the mesoporous films was B-FeSe [100]||[110] MgO, attributed to the soft landing of pre-formed crystallites on the MgO substrates, where protruding Se rows of B-FeSe aligned with corrugations of the MgO surface. In conclusion, this work implies that growth of candidate electrocatalyst materials by PLD in inert gas background may allow mesoporous frameworks with a single crystallographic orientation that expose specific crystal facets for electrochemical reactions and active site engineering.

cluster epitaxy↗
NASA NTRS2002

Performance of a Model Rich Burn-quick Mix-lean Burn Combustor at Elevated Temperature and Pressure

As interest in pollutant emission from stationary and aero-engine gas turbines increases, combustor engineers must consider various configurations. One configuration of increasing interest is the staged, rich burn - quick mix - lean burn (RQL) combustor. This report summarizes an investigation conducted in a recently developed high pressure gas turbine combustor facility. The model RQL combustor was plenum fed and modular in design. The fuel used for this study is Jet-A which was injected from a simplex atomizer. Emission (CO2, CO, O2, UHC, NOx) measurements were obtained using a stationary exit plane water-cooled probe and a traversing water-cooled probe which sampled from the rich zone exit and the lean zone entrance. The RQL combustor was operated at inlet temperatures ranging from 367 to 700 K, pressures ranging from 200 to 1000 kPa, and combustor reference velocities ranging from 10 to 20 m/s. Variations were also made in the rich zone and lean zone equivalence ratios. Several significant trends were observed. NOx production increased with reaction temperature, lean zone equivalence ratio and residence time and decreased with increased rich zone equivalence ratio. NOx production in the model RQL combustor increased to the 0.4 power with increased pressure. This correlation, compared to those obtained for non-staged combustors (0.5 to 0.7), suggests a reduced dependence on NOx on pressure for staged combustors. Emissions profiles suggest that rich zone mixing is not uniform and that the rich zone contributes on the order of 16 percent to the total NOx produced.

Peterson, Christopher O.↗
NASA NTRS2007

Jitter Test Program and On-Orbit Mitigation Strategies for Solar Dynamic Observatory

The Solar Dynamic Observatory (SDO) aims to study the Sun's influence on the Earth, the source, storage, and release of the solar energy, and the interior structure of the Sun. During science observations, the jitter stability at the instrument focal plane must be maintained to less than a fraction of an arcsecond for two of the SDO instruments. To meet these stringent requirements, a significant amount of analysis and test effort has been devoted to predicting the jitter induced from various disturbance sources. This paper presents an overview of the SDO jitter analysis approach and test effort performed to date. It emphasizes the disturbance modeling, verification, calibration, and validation of the high gain antenna stepping mechanism and the reaction wheels, which are the two largest jitter contributors. This paper also describes on-orbit mitigation strategies to protect the system from analysis model uncertainties. Lessons learned from the SDO jitter analyses and test programs are included in the paper to share the knowledge gained with the community.

Liu, Kuo-Chia↗
NASA NTRS2017

Synergies Between the Kepler, K2 and TESS Missions with the PLATO Mission (Revised)

Two transit survey missions will have been flown by NASA prior to the launch of ESA's PLATO Mission in 2026, laying the groundwork for exoplanet discovery via the transit method. The Kepler Mission, which launched in 2009, collected data on its 100+ square degree field of view for four years before failure of a reaction wheel ended its primary mission. The results from Kepler include 2300+ confirmed or validated exoplanets, 2200+ planetary candidates, 2100+ eclipsing binaries. Kepler also revolutionized the field of asteroseismology by measuring the pressure mode oscillations of over 15000 solar-like stars spanning the lifecycle of such stars from hydrogen-burning dwarfs to helium-burning red giants. The re-purposed Kepler Mission, dubbed K2, continues to observe fields of view in and near the ecliptic plane for 80 days each, significantly broadening the scope of the astrophysical investigations as well as discovering an additional 156 exoplanets to date. The TESS mission will launch in 2017 to conduct an all-sky survey for small exoplanets orbiting stars 10X closer and 100X brighter than Kepler exoplanet host stars, allowing for far greater follow-up and characterization of their masses as well as their sizes for at least 50 small planets. Future assets such as James Webb Space Telescope, and ground-based assets such as ESOs Very Large Telescope (VLT) array, the Exremely Large Telescope (ELT), and the Thirty Meter Telescope (TMT) will be able to characterize the atmospheric composition and properties of these small planets. TESS will observe each 24 X 96 field of view for 30 days and thereby cover first the southern and then the northern hemisphere over 13 pointings during each year of the primary mission. The pole-most camera will observe the James Webb continuous viewing zone for one year in each hemisphere, permitting much longer period planets to be detected in this region. The PLATO mission will seek to detect habitable Earth-like planets with an instrument composed of 26 small telescopes in several 2232 square deg FOVs with a range of observation durations over a mission lifetime of up to eight years. This paper summarizes the findings of the KeplerK2 missions, previews the likely results from the TESS mission, and explores the lessons learned and to be learned from these prior missions that can be incorporated into the observation and data reduction strategy for the PLATO Mission so as to maximize the science return.

exoplanet detection↗
DOE OSTI2020

Complex Fluorine Chemical Potential Effects on the Shape and Compositional Heterogeneity of KTa 1– x Nb x O 3 Nanoparticles

When kinetic conditions dominate and dictate the growth in a nanoparticle synthesis, properties of the synthesis environment can have considerable effects on the properties of the products. Such effects were studied here, where the solution environment was changed via the addition of KF to the hydrothermal syntheses of KTa 1– x Nb x O 3 and KTaO 3 . One result demonstrated the straightforward cause-and-effect relationship between the solution and reaction kinetics: KF directly increased the solution stability of the Ta species and therefore decreased its reaction rate, resulting in a change in composition heterogeneity of Ta and Nb in the KTa 1– x Nb x O 3 particles. However, not all effects are so simple; changing the chemical potential of the solution with KF can also promote the formation of particles with anisotropic defect enhanced kinetic Wulff shapes instead of cuboidal shapes. The increased F chemical potential in the solution enabled the formation of planar defects in the bulk, which accelerated growth in-plane to form particles characterized by flat rectangular flake geometries. In this work, thermodynamic modeling with density functional theory calculations confirmed that sufficient KF concentrations can drive the formation of a defect phase K n +1 Ta n O 3 n F.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

Some observations on the oscillatory behavior of carbon monoxide oxidation

The oscillatory behavior of the oxidation of carbon monoxide was experimentally studied in an attempt to further elucidate the reaction at low pressure. The phenomenon is observed as multiple explosions and involves successive flashes of light accompanying the slow reaction in a static system, including over 450 flashes in one case. Electronically excited hydroxyl radicals (water impurity) and carbon dioxide have been identified as components of the emission. The phase difference between the two was seen to be negligible. The nature of the temperature and pressure changes during a cycle indicates that the oscillation is purely kinetic rather than thermokinetic. A procedure is presented whereby sustained oscillations can be obtained for particular regions in the pressure-temperature plane, vessel surface pretreatments, and H2O-containing reactants.

Mccaffrey, B. J.↗
NASA NTRS1984

Highly photoconducting O2-doped CdS films deposited by spray pyrolysis

CdS films have been prepared by spraying in air solutions of thiourea with either cadmium chloride or cadmium acetate with varying mole ratio and substrate temperature, and subsequently heat treating in oxygen. Substrates included both bare glass or sapphire and transparent conducting oxide-coated sapphire for electrical measurements lateral and transverse to the CdS plane, respectively. Dark resistances of over 10 to the 14th ohms and light-to-dark conductivities of up to 10 to the 7th were obtained using uncoated substrates. The use of Cd(C2H3O2)2 in place of CdCl2 greatly increased the speed of response although with some sacrifice in photoconductivity. Deposition of CdS on ITO-coated surfaces led to greatly reduced dark resistances for the case of CdCl2, but not Cd(C2H3O2)2, presumably due to HCl reaction with the ITO coating in the course of spraying with the former. Ion microprobe analysis detected indium within the CdS films exhibiting low dark resistance. Measurements of the dark and light conductivities at temperatures down to 77 K are given as are the response times for unetched and HCl-etched surfaces.

Richards, D.↗