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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 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Electrochemical production of H 2 O 2 on palladium-based clusters driven by metal–support interaction

Utilizing palladium (Pd) clusters as active sites offers a promising route to minimize noble metal consumption in electrochemical hydrogen peroxide (H 2 O 2 ) production. In this work, we present a synthesis approach for anchoring Pd-based clusters onto carbon-supported CeO 2 nanosubstrates to enable efficient H 2 O 2 generation via the two-electron oxygen reduction reaction (ORR) pathway. By systematically adjusting Pd loading, we evaluated its impact on H 2 O 2 yield and production rate. The catalyst with the lowest Pd content (0.027 wt%) exhibited outstanding performance, achieving 97% H 2 O 2 selectivity, 94.2 faradaic efficiency at 0.7 V vs. RHE, and a peak production rate of 195.8 mol g Pd −1 h −1 . A formulation containing 0.35 wt% Pd delivered a peak ORR mass activity nearly three times as high as that of commercial 10 wt% Pd/C, while retaining comparable electrochemical stability. These enhancements are attributed to synergistic effects among isolated PdO clusters, CeO 2 nanocrystals, and the conductive carbon support, which together facilitate oxygen adsorption and promote the two-electron ORR pathway. Analysis after accelerated durability testing further revealed a tendency toward cluster agglomeration and mass transfer from smaller to larger nanocrystals, indicative of a coarsening mechanism. Overall, this study underscores the promise of low-Pd PdO–CeO 2 –carbon hybrid catalysts for scalable and efficient H 2 O 2 electrosynthesis, while highlighting stability as a critical area for future improvement.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Room temperature p-type conductivity and coexistence of ferroelectric order in ferromagnetic Li doped ZnO nanoparticles

Memory and switching devices acquired new materials which exhibit ferroelectric and ferromagnetic order simultaneously. We reported multiferroic behavior in Zn{sub 1−y}Li{sub y}O(0.00≤y≤0.10) nanoparticles. The analysis of transmission electron micrographs confirmed the hexagonal morphology and wurtzite crystalline structure. We investigated p-type conductivity in doped samples and measured hole carriers in range 2.4 × 10{sup 17}/cc to 7.3 × 10{sup 17}/cc for different Li contents. We found that hole carriers are responsible for long range order ferromagnetic coupling in Li doped samples. Room temperature ferroelectric hysteresis loops were observed in 8% and 10% Li doped samples. We demonstrated ferroelectric coercivity (remnant polarization) 2.5 kV/cm (0.11 μC/cm{sup 2}) and 2.8 kV/cm (0.15 μC/cm{sup 2}) for y = 0.08 and y = 0.10 samples. We propose that the mechanism of Li induced ferroelectricity in ZnO is due to indirect dipole interaction via hole carriers. We investigated that if the sample has hole carriers ≥5.3 × 10{sup 17}/cc, they can mediate the ferroelectricity. Ferroelectric and ferromagnetic measurements showed that higher electric polarization and larger magnetic moment is attained when the hole concentration is larger and vice versa. Our results confirmed the hole dependent coexistence of ferromagnetic and ferroelectric behavior at room temperature, which provide potential applications for switchable and memory devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Two new constraints for the cumulant matrix

We suggest new strict constraints that the two-particle cumulant matrix should fulfill. The constraints are obtained from the decomposition of 〈S-^{sup 2}〉, previously developed in our laboratory, and the vanishing number of electrons shared by two non-interacting fragments. The conditions impose stringent constraints into the cumulant structure without any need to perform an orbital optimization procedure thus carrying very small or no computational effort. These constraints are tested on the series of Piris natural orbital functionals (PNOF), which are among the most accurate ones available in the literature. Interestingly, even though all PNOF cumulants ensure correct overall 〈S{sup ^2}〉 values, none of them is consistent with the local spin structure of systems that dissociate more than one pair of electrons. A careful analysis of the local spin components reveals the most important missing contributions in the cumulant expression thus suggesting a means to improve PNOF5. The constraints provide an inexpensive tool for the construction and testing of cumulant structures that complement previously known conditions such as the N-representability or the square of the total spin angular momentum, 〈S{sup ^2}〉.

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

Optimization of permanent magnetic properties in melt spun Co{sub 82−x}Hf{sub 12+x}B{sub 6} (x = 0–4) nanocomposites

Magnetic properties of melt spun Co{sub 82−x}Hf{sub 12+x}B{sub 6} ribbons made with various wheel speeds have been studied. The ribbons with x = 0–1 are not easy to crystallize and thus display soft magnetic behavior even at wheel speed of 10 m/s. In contrast, the ribbons with x = 1.5–4 at optimized wheel speed exhibit good permanent magnetic properties of B{sub r} = 0.41–0.59 T, {sub i}H{sub c} = 120–400 kA/m, and (BH){sub max} = 10.6–48.1 kJ/m{sup 3}. The optimal magnetic properties of B{sub r} = 0.59 T, {sub i}H{sub c} = 384 kA/m, and (BH){sub max} = 48.1 kJ/m{sup 3} are achieved for Co{sub 80}Hf{sub 14}B{sub 6} ribbons at wheel speed of 30 m/s. X-ray diffraction, thermo-magnetic analysis, and transmission electron microscopy results show that good hard magnetic properties of Co{sub 82−x}Hf{sub 12+x}B{sub 6} ribbons (x = 2–4) are originated from the Co{sub 11}Hf{sub 2} phase well coupled with the Co phase. The change of magnetic properties for Co{sub 82−x}Hf{sub 12+x}B{sub 6} ribbons spun at various wheel speeds is correlated to microstructure and phase constitution. The strong exchange-coupling effect between magnetic grains for the ribbons with x = 2–3 at wheel speed = 30 m/s leads to remarkable permanent magnetic properties. The presented results suggest that the optimized Co{sub 82−x}Hf{sub 12+x}B{sub 6} (x = 2–3) ribbons are much suitable than others (x = 0–1.5 and 4) for making rare earth and Pt-free magnets.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Tribological properties of CrN coatings deposited by nitro-chromizing treatment on AISI D2 steel

In this work, the wear test of uncoated and chromium nitride coated AISI D2 cold work tool steel against alumina ball realized at 0.1 m/s sliding speeds and under the loads of 2.5N, 5N and 10N. Steel samples were nitrided at 575°C for 8 h in the first step of the coating process, and then chromium nitride coating was performed thermo-reactive deposition technique (TRD) in a powder mixture consisting of ferro-chromium, ammonium chloride and alumina at 1000°C for 2 h. Nitro-chromized samples were characterized by X-Ray diffraction analysis (XRD), scanning electron microscopy (SEM), micro-hardness and ball on disk wear tests. The coating layer formed on the AISI D2 steel was compact and homogeneous. X-ray studies showed that the phase formed in the coated layer is Cr{sub 2}N. The depth of the layer was 8.15 µm. The average hardness of the layer was 2160±15 HV{sub 0.025}. For uncoated and chromium nitride materials, wear rate increased with increasing load. The results of friction coefficient and wear rate of the tested materials showed that the CrN coating presents the lowest results.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Generating and moving Dirac points in a two-dimensional deformed honeycomb lattice arrayed by coupled semiconductor quantum dots

Analysis of the electronic properties of a two-dimensional (2D) deformed honeycomb structure arrayed by semiconductor quantum dots (QDs) is conducted theoretically by using tight-binding method in the present paper. Through the compressive or tensile deformation of the honeycomb lattice, the variation of energy spectrum has been explored. We show that, the massless Dirac fermions are generated in this adjustable system and the positions of the Dirac cones as well as slope of the linear dispersions could be manipulated. Furthermore, a clear linear correspondence between the distance of movement d (the distance from the Dirac points to the Brillouin zone corners) and the tunable bond angle α of the lattice are found in this artificial planar QD structure. These results provide the theoretical basis for manipulating Dirac fermions and should be very helpful for the fabrication and application of high-mobility semiconductor QD devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Non-vacuum growth of graphene films using solid carbon source

This study demonstrates that air annealing can grow high-quality graphene films on the surface of polycrystalline nickel film with the help of an effective SiO{sub 2} capping layer. The number of graphene layers can be modulated by the amount of carbon embedded in the Ni film before annealing. Raman analysis results, transmission electron microscopy images, and electron diffraction patterns of the samples confirm that graphene films can be grown in air with an oxygen blocking layer and a 10 °C/s cooling rate in an open-vented rapid thermal annealing chamber or an open tube furnace. The high-quality low-defect air-annealing grown graphene is comparable to commercially available graphene grown via chemical vapor deposition. The proposed graphene growth using air annealing technique is simple and low-cost, making it highly attractive for mass production. It is transfer-free to a silicon substrate and can speed up graphene development, opening up new applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Topological analysis of third-row main group dicarbides with molecular oxygen: A theoretical study

Topological analysis of third-row main group dicarbides with molecular oxygen is calculated using density functional theory (DFT). In addition, Bader topological analysis show large electron density at the bond critical point (BCP) between carbon of C{sub 2}X cluster and oxygen (of molecular oxygen), inferring that the C–O bonding to be more shared-type as compared to that of X - O bonding. This fact is also confirmed by larger positive value of electron density (ρ) and negative ∇{sup 2}ρ. Similar conclusion is also obtained from the delocalization index (δ) which, in the case of C-O is found to be comparatively large.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Study of periodic surface profile on improving the window capacity at single and repetitive pulses

The surface breakdown of dielectric windows seriously limits the transmission of high power microwaves (HPM), and has blocked the development of microwave technology in recent decades. In this paper, X-band HPM experiments of window breakdown at the vacuum/dielectric interface and the atmosphere/dielectric interface at single and repetitive pulses were conducted. The cross-linked polystyrene (CLPS) dielectric window with a periodic surface profile can significantly improve the breakdown threshold at single and repetitive pulses. Furthermore, the flat surface layer of CLPS was discovered to be carbonized to a depth of several millimeters and filled with electrical trees at repetitive pulses. Theoretical models were built to understand the underlying physics behind the phenomena in experiments. With the analysis of the electron resonance process breaking the molecular bond and the temperature rise caused by the traversing current in the dielectric material, a microscopic explanation for the carbonization of the dielectric window was introduced.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Blending Novatein{sup ®} thermoplastic protein with PLA for carbon dioxide assisted batch foaming

The convenience of polymeric foams has led to their widespread utilisation in everyday life. However, disposal of synthetic petroleum-derived foams has had a detrimental effect on the environment which needs to be addressed. This study uses a clean and sustainable approach to investigate the foaming capability of a blend of two biodegradable polymers, polylactic acid (PLA) and Novatein® Thermoplastic Protein (NTP). PLA, derived from corn starch, can successfully be foamed using a batch technique developed by the Biopolymer Network Ltd. NTP is a patented formulation of bloodmeal and chemical additives which can be extruded and injection moulded similar to other thermoplastics. However, foaming NTP is a new area of study and its interaction with blowing agents in the batch process is entirely unknown. Subcritical and supercritical carbon dioxide have been examined individually in two uniquely designed pressure vessels to foam various compositions of NTP-PLA blends. Foamed material were characterised in terms of expansion ratio, cell size, and cellular morphology in order to study how the composition of NTP-PLA affects foaming with carbon dioxide. It was found that blends with 5 wt. % NTP foamed using subcritical CO{sub 2} expanded up to 11 times due to heterogeneous nucleation. Morphology analysis using scanning electron microscopy showed that foams blown with supercritical CO{sub 2} had a finer cell structure with consistent cell size, whereas, foams blown with subcritical CO{sub 2} ranged in cell size and showed cell wall rupture. Ultimately, this research would contribute to the production of a biodegradable foam material to be used in packaging applications, thereby adding to the application potential of NTP.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Anisotropic transport in the quasi-one-dimensional semiconductor Li{sub 0.33}MoO{sub 3}

Transport measurements (electrical resistivity, Seebeck coefficient, and thermal conductivity) in the temperature range 80–500 K are presented for single crystals of the quasi-one-dimensional (Q1D) semiconductor Li{sub 0.33}MoO{sub 3}. Opposite signs are observed for the Seebeck coefficient along the trinclinic a and c axes, with S{sub c} − S{sub a} ≃ 250 μV/K near room temperature and ≃100 μV/K at 380 K. The thermal conductivity at room temperature in the a-c planes was ∼2 W/m K and ∼10 times smaller along b*. A weak structural anomaly at T{sub s} ≈ 355 K, identified in the temperature-dependent lattice constants, coincides with anomalies in the electrical properties. Analysis of the electronic transport at T > T{sub s} favors an intrinsic semiconductor picture for transport along the most conducting Q1D axis and small-polaronic transport along the other directions, providing insight into the origin of the Seebeck anisotropy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Spin-glass transition in Ni carbide single crystal nanoparticles with Ni{sub 3}C − type structure

Hexagonal shaped nanoparticles about 60 nm in size were successfully synthesized in tetraethylene glycol solution containing polyvinylpyrrolidone. By the analysis of the electron diffraction pattern, these were identified as a single crystal of Ni carbide with Ni{sub 3}C − type structure. Their magnetization curve at 5 K was not completely saturated under a magnetic field of 5 T. The thermomagnetization curves after zero-field cooling and after field cooling exhibited the magnetic cooling effect at low temperatures. Furthermore, the 2nd order nonlinear term of AC magnetic susceptibility exhibited a negative divergence at about 17 K. It is concluded that Ni carbide single crystal nanoparticles with the Ni{sub 3}C − type structure exhibit spin-glass transition at low temperatures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Difficulty of carrier generation in orthorhombic PbO

Polycrystalline β-PbO films were grown by pulsed laser deposition in atmospheres ranging from oxygen-poor (the oxygen pressure of 0.01 Pa) to oxygen-rich (13 Pa) conditions, and the oxygen chemical potential was further enhanced by ozone annealing to examine hole doping. It was found that each of the as-grown β-PbO films showed poor electrical conductivity, σ < 1.4 × 10{sup −7} S cm{sup −1}, regardless of the oxygen pressure. The density functional calculations revealed that native defects including Pb and O vacancies have deep transition levels and extremely high formation enthalpies, which indicates difficulty of carrier generation in β-PbO and explains the experimentally observed poor electrical conductivity. The analysis of the electronic structures showed that the interaction between Pb 6s and O 2p orbitals is weak due to the deep energy level of Pb 6s and does not raise the valence band maximum (VBM) level unlike that observed in SnO, which is also supported by ultraviolet photoemission spectroscopy measurements. The deep acceptor transition levels of the native defects are attributed to the deep VBM of β-PbO. On the other hand, annealing β-PbO films in reactive oxygen-containing atmospheres (i.e., O{sub 3}) led to a significantly enhanced electrical conductivity (i.e., σ > 7.1 × 10{sup 2} S cm{sup −1}) but it is the result of the formation of an n-type PbO{sub 2} phase because oxygen chemical potential exceeded the phase boundary limit. The striking difference in carrier generation between PbO and SnO is discussed based on the electronic structures calculated by density functional theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Confinement of water molecule inside (2, 2) graphyne nanotube

Using density functional theory (DFT) calculations with generalized gradient approximation, the interaction between H{sub 2}O molecule and (2, 2) graphyne nanotube (GNT) has been investigated. The stable configuration due to the insertion of H{sub 2}O molecule inside (2, 2) GNT is determined on the basis of binding energy. The band gap of the GNT decreases due to the confinement of H{sub 2}O molecule. The charge analysis reveals that electrons are shifted from the H{sub 2}O molecule to the GNT. The electronic property of the GNT is highly influenced by the presence of H{sub 2}O molecule; thus, we may design a GNT based sensor for the detection of water molecule.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Lifetime and universal distribution of seed runaway electrons

The lifetime of pre-existing runaway electrons determines how likely the runaways will undergo avalanche multiplication. We estimate the lifetime of runaway electrons via kinetic analysis. We show that the rate of runaway decay depends on the combination of parameters α≡(Z+1)/$\sqrt{{\bar{τ}}_{rad}}$ (where $τ_{rad}$ is the synchrotron timescale normalized to the collisional timescale and Z is the ion charge) compared to the electric field. We identify two cases where the decay rate is slow enough to enable a quasi-steady shape of the runaway distribution function. This distribution and its lifetime represent the eigenfunction and the lowest eigenvalue of the kinetic equation. In one case, α$\ll$1: the field required to sustain the pre-existing runaways is barely larger than the Connor-Hastie critical value. In the same manner as by Aleynikov and Breizman [Phys. Rev. Lett. 114, 155001 (2015)], we solve the kinetic equation perturbatively but extend the work to demonstrate that the lifetime grows exponentially with the field at a rate that depends on α. Finally, in the second case, α$\gg$1: the sustainment field is much greater than the Connor-Hastie value, and the largeness of the field in this case enables us to universalize the kinetic equation via the re-scaling procedure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Representing local atomic environment using descriptors based on local correlations

Statistical learning of material properties is an emerging topic of research and has been tremendously successful in areas such as representing complex energy landscapes as well as in technologically relevant areas, like identification of better catalysts and electronic materials. However, analysis of large data sets to efficiently learn characteristic features of a complex energy landscape, for example, depends on the ability of descriptors to effectively screen different local atomic environments. Thus, discovering appropriate descriptors of bulk or defect properties and the functional dependence of such properties on these descriptors remains a difficult and tedious process. To this end, we develop here a framework to generate descriptors based on many-body correlations that can effectively capture intrinsic geometric features of the local environment of an atom. These descriptors are based on the spectrum of two-body, three-body, four-body, and higher order correlations between an atom and its neighbors and are evaluated by calculating the corresponding two-body, three-body, and four-body overlap integrals. They are invariant to global translation, global rotation, reflection, and permutations of atomic indices. By systematically testing the ability to capture the local atomic environment, it is shown that the local correlation descriptors are able to successfully reconstruct structures containing 10-25 atoms which was previously not possible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

57Fe Mössbauer isomer shift of pure iron and iron oxides at high pressure—An experimental and theoretical study

The 57Fe isomer shift (IS) of pure iron has been measured up to 100 GPa using synchrotron Mössbauer spectroscopy in the time domain. Apart from the expected discontinuity due to the α→ε structural and spin transitions, the IS decreases monotonically with increasing pressure. The absolute shifts were reproduced without semi-empirical calibrations by periodic density functional calculations employing extensive localized basis sets with several common density functionals. However, the best numerical agreement is obtained with the B1WC hybrid functional. Extension of the calculations to 350 GPa, a pressure corresponding to the Earth’s inner core, predicted the IS range of 0.00 to -0.85 mm/s, covering the span from Fe(0) to Fe(VI) compounds measured at ambient pressure. The calculations also reproduced the pressure trend from polymorphs of prototypical iron oxide minerals, FeO and Fe2O3. Analysis of the electronic structure shows a strong donation of electrons from oxygen to iron at high pressure. The assignment of formal oxidation to the Fe atom becomes ambiguous under this condition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Structural heterogeneity in non-crystalline Te x Se1−x thin films

Rapid crystallization behavior of amorphous TexSe1−x thin films limits the use of these alloys as coatings and in optoelectronic devices. Understanding the short- and medium-range ordering of the amorphous structure and the fundamental physics governing the crystallization of the films is crucial. Although the lack of long range crystalline order restricts the characterization of the amorphous films, electron microscopy offers a way to extract information about the nanoscale ordering. In this paper, the local ordering of amorphous TexSe1−x thin films with x=0.22, 0.61, 0.70, 0.90, and 1 grown by thermal evaporation is investigated using radial distribution function (RDF) and fluctuation electron microscopy (FEM) analysis. RDF results show that the nearest-neighbor distances of selenium (Se) and tellurium (Te) in their crystalline structure are preserved, and their bond lengths increase with the addition of Te. Density functional theory (DFT) calculations predict structures with interatomic distances similar to those measured experimentally. Additionally, fluctuations in atomic coordination are analyzed. Medium range order (MRO) analysis obtained from FEM and DFT calculations suggests that there are at least two populations within the chain network structure, which are close to the Se–Se and Te–Te intrachain distances. For the binary alloy with x > 0.61, TexSe1−x, Te–Te like populations increase and Te fragments might form, suggesting that the glass forming ability decreases rapidly.

Sari, Bengisu (ORCID:0000000244217098)↗