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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Discovering Ni/Cu Single-Atom Alloy as a Highly Active and Selective Catalyst for Direct Methane Conversion to Ethylene: A First-Principles Kinetic Study

Direct methane conversion to liquid fuels or value-added chemicals is a promising technology to utilize natural resources without resorting to further petroleum extraction. However, discovering efficient catalysts for this reaction is challenging due to either coke formation or unfavorable C-H bond activation. Herein, we design single-atom alloy (SAA) catalysts to simultaneously eliminate the above two bottlenecks based on mechanism-guided strategies: (1) the active single atom enables favorable C-H bond breaking and (2) the less reactive host metal facilitates C-C coupling and thus avoids strong binding of carbonaceous species. Employing electronic structure theory calculations, we screened the stability of multiple SAAs with 3d-5d transition metals atomically dispersed on a copper surface in terms of avoiding dopant aggregation and segregation. We then evaluated reactivities of the stable SAAs as catalysts for direct methane conversion to C2 products, including methane dehydrogenation and C-C coupling mechanisms. Combining selectivity analysis with kinetic modeling, we predicted that nickel dispersed on copper, i.e., Ni/Cu SAA, is a highly active and selective catalyst that can efficiently transform methane to ethylene. This work designs efficient SAA catalysts for direct methane activation and provides chemical insights into engineering compositions of SAAs to tune their catalytic performances.

Kothakonda, Manish↗
DOE OSTI2020

Methanol Synthesis from CO 2 Hydrogenation over a Potassium-Promoted Cu x O/Cu(111) ( x ≤ 2) Model Surface: Rationalizing the Potential of Potassium in Catalysis

Alkalis have been reported as a promotor in the heterogeneous catalysis, being able to enhance the activity and selectivity of catalysts. The effective utilization of alkalis in catalyst optimization requires the fundamental understanding of the underlying mechanism. In this work, we take a potassium (K)-modified Cu x O/Cu(111) (x ≤ 2) model surface as a case study to rationalize the nature of K during the carbon dioxide hydrogenation using combined density functional theory (DFT) calculation and the kinetic Monte Carlo (KMC) simulation. Our result demonstrates the significant tuning of selectivity from carbon monoxide to methanol on going from Cu(111) to K-modified Cu x O/Cu(111). The deposited K + stabilizes the Cu x O thin film under the reducing condition of carbon dioxide hydrogenation. More importantly, our study reveals that K + acts as an active center for selective tuning in the binding, an accelerator for charge transfer, and a mediator for the electron tunneling. As a result, the K-modified Cu x O/Cu(111) opens a methanediol [H 2 C(OH) 2 ]-mediated formate pathway to facilitate the selective conversion of carbon dioxide to methanol. Our study develops the intrinsic rules of design to tune the catalytic performance using alkali metals.

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

Can the Rate of a Catalytic Turnover Be Altered by Ligands in the Absence of Direct Binding Interactions?

Second sphere coordination effects ubiquitous in enzymatic catalysis occur through direct interactions, either covalent or non-covalent, with reaction intermediates and transition states. Here, we present herein evidence of indirect second sphere coordination effects in which ligation of water/alkanols far removed from the primary coordination sphere of the active site nevertheless alter energetic landscapes within catalytic redox cycles in the absence of direct physicochemical interactions with surface species mediating catalytic turnovers. Density functional theory, in situ X-ray absorption and infrared spectroscopy, and a wide array of steady-state and transient CO oxidation rate data suggest that the presence of peripheral water renders oxidation half-cycles within two-electron redox cycles over μ m -oxo-bridged trimers in MIL-100(M) more kinetically demanding. Communication between ligated water and the active site appears to occur through the Fe-O-Fe backbone, as inferred from spin density variations on the central μ m -oxygen 'junction'. Evidence is provided for the generality of these second sphere effects in that they influence different types of redox half-cycles or metals, and can be amplified or attenuated through choice of coordinating ligand. Specifically in the case of MIL-100(M) materials, the Cr isostructure can be made to kinetically mimic the Fe variant by disproportionately hindering oxidation half-cycles relative to the reduction half-cycles. Kinetic and spectroscopic inferences presented here significantly expand both the conceptual definition of second sphere effects as well as the palette of synthetic levers available for tuning catalytic redox performance through chemical ligation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Low-Temperature Restructuring of CeO 2 -Supported Ru Nanoparticles Determines Selectivity in CO 2 Catalytic Reduction

CO 2 reduction to higher value products is a promising way to produce fuels and key chemical building blocks while reducing CO 2 emissions. The reaction at atmospheric pressure mainly yields CH 4 via methanation and CO via the reverse water-gas shift (RWGS) reaction. Describing catalyst features that control the selectivity of these two pathways is important to determine the formation of specific products. At the same time, identification of morphological changes occurring to catalysts under reaction conditions can be crucial to tune their catalytic performance. In this contribution we investigate the dependency of selectivity for CO 2 reduction on the size of Ru nanoparticles (NPs) and on support. We find that even at rather low temperatures (210 °C), oxidative pretreatment induces redispersion of Ru NPs supported on CeO 2 and leads to a complete switch in the performance of this material from a well-known selective methanation catalyst to an active and selective RWGS catalyst. By utilizing in situ X-ray absorption spectroscopy, we demonstrate that the low-temperature redispersion process occurs via decomposition of the metal oxide phase with size-dependent kinetics, producing stable single-site RuO x /CeO 2 species strongly bound to the CeO 2 support that are remarkably selective for CO production. Furthermore, these results show that reaction selectivity can be heavily dependent on catalyst structure and that structural changes of the catalyst can occur even at low temperatures and can go unseen in materials with less defined structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Electrolytic conditioning of a magnesium aluminum chloride complex for reversible magnesium deposition

We describe in this report the electrochemistry of Mg deposition and dissolution from the magnesium aluminum chloride complex (MACC). The results define the requirements for reversible Mg deposition and definitively establish that voltammetric cycling of the electrolyte significantly alters its composition and performance. Elemental analysis, scanning electron microscopy, and energy-dispersive X-ray spectroscopy (SEM-EDS) results demonstrate that irreversible Mg and Al deposits form during early cycles. Electrospray ionization-mass spectrometry (ESI-MS) data show that inhibitory oligomers develop in THF-based solutions. These oligomers form via the well-established mechanism of a cationic ring-opening polymerization of THF during the initial synthesis of the MACC and under resting conditions. In contrast, MACC solutions in 1,2-dimethoxyethane (DME), an acyclic solvent, do not evolve as dramatically at open circuit potential. Furthermore, we propose a mechanism describing how the conditioning process of the MACC in THF improves its performance by both tuning the Mg:Al stoichiometry and eliminating oligomers.

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

Room-temperature multiferroicity in sliding van der Waals semiconductors with sub-0.3 V switching

The search for van der Waals (vdW) multiferroic materials has been challenging but also holds great potential for the next-generation multifunctional nanoelectronics. The group-IV monochalcogenide, with an anisotropic puckered structure and an intrinsic in-plane polarization at room temperature, manifests itself as a promising candidate with coupled ferroelectric and ferroelastic order as the basis for multiferroic behavior. Unlike the intrinsic centrosymmetric AB stacking, we demonstrate a multiferroic phase of tin selenide (SnSe), where the inversion symmetry breaking is maintained in AA-stacked multilayers over a wide range of thicknesses. We observe that an interlayer-sliding-induced out-of-plane (OOP) ferroelectric polarization couples with the in-plane (IP) one, making it possible to control out-of-plane polarization via in-plane electric field and vice versa. Notably, thickness scaling yields a sub-0.3 V ferroelectric switching, which promises future low-power-consumption applications. Furthermore, coexisting armchair- and zigzag-like structural domains are imaged under electron microscopy, providing experimental evidence for the degenerate ferroelastic ground states theoretically predicted. Non-centrosymmetric SnSe, as the first layered multiferroic at room temperature, provides a novel platform not only to explore the interactions between elementary excitations with controlled symmetries, but also to efficiently tune the device performance via external electric and mechanical stress.

Chen, Rui [University of California, Berkeley, CA ↗
DOE OSTI2021

Side chain engineering control of mixed conduction in oligoethylene glycol-substituted polythiophenes

A major limitation for polymeric mixed ionic/electronic conductors (MIECs) is the trade-off between ionic and electronic conductivity; changes made that improve one typically hinder the other. In order to address this fundamental problem, this work provides insight into ways that we could improve one type of conduction without hindering the other. Here, we investigated a common oligoethylene glycol side chain polymer by adjusting the oxygen atom content and position, providing structural insights for materials that better balanced the two conduction pathways. The investigated polymer series showed the prototypical conflict between ionic and electronic conduction for oxygen atom content, with increasing oxygen atom content increasing ionic conductivity, but decreasing electronic conductivity; however, by increasing the oxygen atom distance from the polymer backbone, both ionic and electronic conductivity could be improved. Following these rules, we show that poly(3-(methoxyethoxybutyl)thiophene), when blended with lithium bistrifluoromethanesulfonimide (LiTFSI), matches the ionic conductivity of a comparable MIEC [poly(3-(methoxyethoxyethoxymethyl)thiophene)], while simultaneously showing higher electronic conductivity, highlighting the potential of this design strategy. We also provide strategies for tuning the MIEC performance to fit a desired application, depending on if electronic, ionic, or balanced conduction is most important. These results have implications beyond just polythiophene-based MIECs, as these strategies for balancing backbone crystallization and coordinating group interconnectivity apply for all semicrystalline conjugated polymers.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Development of Computer Tomography System for the Soft X-ray Microscope at Ritsumeikan University

A synchrotron-based full-field imaging soft x-ray microscope was tuned appropriately to perform computer tomography. The contrast and focal depth of the optical system were evaluated by using a Fresnel zone plate as a test object of variable spatial frequency. A focal depth of 15 {mu}m was obtained at the spatial frequency of 4.3 {mu}m{sup -1} according to Rayleigh's criterion. As a first trial of three-dimensional observation using this system, the cerebral cortex of the brain of a mouse, trimmed to a columnar shape by focused ion beam milling, was studied using a wavelength of 1.87-nm.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Graphene spin diode: Strain-modulated spin rectification

Strain effects on spin transport in a ferromagnetic/strained/normal graphene junction are explored theoretically. It is shown that the spin-resolved Fermi energy range can be controlled by the armchair direction strain because the strain-induced pseudomagnetic field suppresses the current. The spin rectification effect for the bias reversal occurs because of a combination of ferromagnetic exchange splitting and the broken spatial symmetry of the junction. In addition, the spin rectification performance can be tuned remarkably by manipulation of the strains. In view of this strain-modulated spin rectification effect, we propose that the graphene-based ferromagnetic/strained/normal junction can be used as a tunable spin diode.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

PSO algorithm enhanced with Lozi Chaotic Map - Tuning experiment

In this paper it is investigated the effect of tuning of control parameters of the Lozi Chaotic Map employed as a chaotic pseudo-random number generator for the particle swarm optimization algorithm. Three different benchmark functions are selected from the IEEE CEC 2013 competition benchmark set. The Lozi map is extensively tuned and the performance of PSO is evaluated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Local thermal resonance control of GaInP photonic crystal membrane cavities using ambient gas cooling

We perform spatially dependent tuning of a GaInP photonic crystal cavity using a continuous wave violet laser. Local tuning is obtained by laser heating of the photonic crystal membrane. The cavity resonance shift is measured for different pump positions and for two ambient gases: He and N{sub 2}. We find that the width of the temperature profile induced in the membrane depends strongly on the thermal conductivity of the ambient gas. For He gas, a narrow spatial width of the temperature profile of 2.8 μm is predicted and verified in experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Brillouin light scattering study of transverse mode coupling in confined yttrium iron garnet/barium strontium titanate multiferroic

Using the space-resolved Brillouin light scattering spectroscopy we study the transformation of dynamic magnetization patterns in a bilayer multiferroic structure. We show that in the comparison with a single yttrium iron garnet (YIG) film magnetization distribution is transformed in the bilayer structure due to the coupling of waves propagating both in an YIG film (magnetic layer) and in a barium strontium titanate slab (ferroelectric layer). We present a simple electrodynamic model using the numerical finite element method to show the transformation of eigenmode spectrum of confined multiferroic. In particular, we demonstrate that the control over the dynamic magnetization and the transformation of spatial profiles of transverse modes in magnetic film of the bilayer structure can be performed by the tuning of the wavevectors of transverse modes. The studied confined multiferroic stripe can be utilized for fabrication of integrated dual tunable functional devices for magnonic applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Cryogenic distillation facility for isotopic purification of protium and deuterium

Isotopic purification of the protium and deuterium is an important requirement of many physics experiments. A cryogenic facility for high-efficiency separation of hydrogen isotopes with a cryogenic distillation column as the main element is described. The instrument is portable, so that it can be used at the experimental site. It was designed and built at the Petersburg Nuclear Physics Institute, Gatchina, Russia. Fundamental operating parameters have been measured including a liquid holdup in the column packing, the pressure drops across the column and the purity of the product at different operating modes. A mathematical model describes expected profiles of hydrogen isotope concentration along the distillation column. An analysis of ortho-parahydrogen isomeric composition by gas chromatography was used for evaluation of the column performance during the tuning operations. The protium content during deuterium purification (≤100 ppb) was measured using gas chromatography with accumulation of the protium in the distillation column. A high precision isotopic measurement at the Institute of Particle Physics, ETH-Zurich, Switzerland, provided an upper bound of the deuterium content in protium (≤6 ppb), which exceeds all commercially available products.

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

Ultrafast dynamics of CN radical reactions with chloroform solvent under vibrational strong coupling

Polariton chemistry may provide a new means to control molecular reactivity, permitting remote, reversible modification of reaction energetics, kinetics, and product yields. A considerable body of experimental and theoretical work has already demonstrated that strong coupling between a molecular vibrational mode and the confined electromagnetic field of an optical cavity can alter chemical reactivity without external illumination. However, the mechanisms underlying cavity-altered chemistry remain unclear in large part because the experimental systems examined previously are too complex for detailed analysis of their reaction dynamics. Here, we experimentally investigate photolysis-induced reactions of cyanide radicals with strongly-coupled chloroform (CHCl 3 ) solvent molecules and examine the intracavity rates of photofragment recombination, solvent complexation, and hydrogen abstraction. Here we use a microfluidic optical cavity fitted with dichroic mirrors to facilitate vibrational strong coupling (VSC) of the C–H stretching mode of CHCl 3 while simultaneously permitting optical access at visible wavelengths. Ultrafast transient absorption experiments performed with cavities tuned on- and off-resonance reveal that VSC of the CHCl 3 C–H stretching transition does not significantly modify any measured rate constants, including those associated with the hydrogen abstraction reaction. This work represents, to the best of our knowledge, the first experimental study of an elementary bimolecular reaction under VSC. We discuss how the conspicuous absence of cavity-altered effects in this system may provide insights into the mechanisms of modified ground state reactivity under VSC and help bridge the divide between experimental results and theoretical predictions in vibrational polariton chemistry.

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

Dual-phase superconductivity in high-pressure high-temperature synthesized TaNbZrHfTi

We report on a novel TaNbZrHfTi-based high entropy alloy (HEA) which demonstrates distinctive dual-phase superconductivity. The HEA was synthesized under high pressures and high temperatures starting from a ball milled mixture of elemental metals in a large-volume Paris–Edinburgh cell with P ≈ 6 GPa and T = 2300 K. The synthesized HEA is a phase mixture of BCC (NbTa)0.45(ZrHfTi)0.55 with Tc1 = 6 K and FCC (NbTa)0.04(ZrHfTi)0.96 with Tc2 = 3.75 K. The measured magnetic field parameters for the HEA are lower critical field, Hc1(0) = 31 mT, and a relatively high upper critical field, Hc2(0) = 4.92 T. This dual-phase system is further characterized by the presence of a second magnetization peak, or the fishtail effect, observed in the virgin magnetization curves. This phenomenon, which does not distort the field-dependent magnetization hysteresis loops, suggests intricate pinning mechanisms that could be potentially tuned for optimized performance. The manifestation of these unique features in HEA superconductivity reinforces phase-dependent superconductivity and opens new avenues in the exploration of novel superconducting materials.

Materials Science↗
DOE OSTI2012

AN AFFINE-INVARIANT SAMPLER FOR EXOPLANET FITTING AND DISCOVERY IN RADIAL VELOCITY DATA

Markov chain Monte Carlo (MCMC) proves to be powerful for Bayesian inference and in particular for exoplanet radial velocity fitting because MCMC provides more statistical information and makes better use of data than common approaches like chi-square fitting. However, the nonlinear density functions encountered in these problems can make MCMC time-consuming. In this paper, we apply an ensemble sampler respecting affine invariance to orbital parameter extraction from radial velocity data. This new sampler has only one free parameter, and does not require much tuning for good performance, which is important for automatization. The autocorrelation time of this sampler is approximately the same for all parameters and far smaller than Metropolis-Hastings, which means it requires many fewer function calls to produce the same number of independent samples. The affine-invariant sampler speeds up MCMC by hundreds of times compared with Metropolis-Hastings in the same computing situation. This novel sampler would be ideal for projects involving large data sets such as statistical investigations of planet distribution. The biggest obstacle to ensemble samplers is the existence of multiple local optima; we present a clustering technique to deal with local optima by clustering based on the likelihood of the walkers in the ensemble. We demonstrate the effectiveness of the sampler on real radial velocity data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Strain-engineered optoelectronic properties of 2D transition metal dichalcogenide lateral heterostructures

Compared with their bulk counterparts, 2D materials can sustain much higher elastic strain at which optical quantities such as bandgaps and absorption spectra governing optoelectronic device performance can be modified with relative ease. Using first-principles density functional theory and quasiparticle GW calculations, we demonstrate how uniaxial tensile strain can be utilized to optimize the electronic and optical properties of transition metal dichalcogenide lateral (in-plane) heterostructures such as MoX 2 /WX 2 (X = S, Se, Te). We find that these lateral-type heterostructures may facilitate efficient electron–hole separation for light detection/harvesting and preserve their type II characteristic up to 12% of uniaxial strain. Based on the strain-dependent bandgap and band offset, we show that uniaxial tensile strain can significantly increase the power conversion efficiency of these lateral heterostructures. Our results suggest that these strain-engineered lateral heterostructures are promising for optimizing optoelectronic device performance by selectively tuning the energetics of the bandgap.

2D materials↗
DOE OSTI2025

Hard-photon-triggered jets in 𝑝−𝑝 and 𝐴−𝐴 collisions

An investigation of high-transverse-momentum (high-𝑝 𝑇 ) photon-triggered jets in proton-proton (𝑝−𝑝) and ion-ion (𝐴−𝐴) collisions at $\sqrt{s_{NN}}$=0.2 and 5.02TeV is carried out, using the multistage description of in-medium jet evolution. Monte Carlo simulations of hard scattering and energy loss in heavy-ion collisions are performed using parameters tuned in a previous study of the nuclear modification factor (𝑅 𝐴⁢𝐴 ) for inclusive jets and high-𝑝𝑇 hadrons. We obtain a good reproduction of the experimental data for photon-triggered jet 𝑅 𝐴⁢𝐴 , as measured by the ATLAS detector, the distribution of the ratio of jet to photon 𝑝 𝑇 (𝑋 𝐽⁢𝛾 ), measured by both CMS and ATLAS, and the photon-jet azimuthal correlation as measured by CMS. We obtain a moderate description of the photon-triggered jet 𝐼 𝐴⁢𝐴 , as measured by STAR. A noticeable improvement in the comparison is observed when one goes beyond prompt photons and includes bremsstrahlung and decay photons, revealing their significance in certain kinematic regions, particularly at 𝑋 𝐽⁢𝛾 >1. Moreover, azimuthal angle correlations demonstrate a notable impact of bremsstrahlung photons on the distribution, emphasizing their role in accurately describing experimental results. This work highlights the success of the multistage model of jet modification to straightforwardly predict (this set of) photon-triggered jet observables. This comparison, along with the role played by bremsstrahlung photons, has important consequences on the inclusion of such observables in a future Bayesian analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗