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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
DOE OSTI2015

Improve First-Cycle Efficiency and Rate Performance of Layered-Layered Li 1.2 Mn 0.6 Ni 0.2 O 2 Using Oxygen Stabilizing Dopant

The poor first-cycle Coulombic efficiency and rate performance of the Li-rich layered-layered oxides are associated with oxygen gas generation in the first activation charging and sluggish charge transportation along the layers. In this work, we report that barium doping improves the first-cycle efficiency of Li-rich layered-layered Li1.2Mn0.6Ni0.2O2 via suppression of the oxidation of O2– ions in the first charging. This effect can be attributed to the stabilizing effect of the barium cations on the oxygen radical intermediates generated during the oxidation of O2–. Meanwhile, because the stabilized oxygen radicals likely facilitate the charge transportation in the layered-layered structure, the barium-doped Li1.2Mn0.6Ni0.2O2 exhibits significant improvement in rate performance. Stabilizing the oxygen radicals could be a promising strategy to improve the electrochemical performance of Li-rich layered-layered oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Stabilization of Pt monolayer catalysts under harsh conditions of fuel cells

We employed density functional theory to explore the stability of core (M = Cu, Ru, Rh, Pd, Ag, Os, Ir, Au)-shell (Pt) catalysts under harsh conditions, including solutions and reaction intermediates involved in the oxygen reduction reaction (ORR) in fuel cells. A pseudomorphic surface alloy (PSA) with a Pt monolayer (Pt{sub 1ML}) supported on an M surface, Pt{sub 1ML}/M(111) or (001), was considered as a model system. Different sets of candidate M cores were identified to achieve a stable Pt{sub 1ML} shell depending on the conditions. In vacuum conditions, the Pt{sub 1ML} shell can be stabilized on the most of M cores except Cu, Ag, and Au. The situation varies under various electrochemical conditions. Depending on the solutions and the operating reaction pathways of the ORR, different M should be considered. Pd and Ir are the only core metals studied, being able to keep the Pt{sub ML} shell intact in perchloric acid, sulfuric acid, phosphoric acid, and alkaline solutions as well as under the ORR conditions via different pathways. Ru and Os cores should also be paid attention, which only fall during the ORR via the *OOH intermediate. Rh core works well as long as the ORR does not undergo the pathway via *O intermediate. Our results show that PSAs can behave differently from the near surface alloy, Pt{sub 1ML}/M{sub 1ML}/Pt(111), highlighting the importance of considering both chemical environments and the atomic structures in rational design of highly stable core-shell nanocatalysts. Finally, the roles that d-band center of a core M played in determining the stability of supported Pt{sub 1ML} shell were also discussed.

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

Thermodynamic stabilization of nanocrystalline aluminum

Nanocrystalline metals are generally unstable due to a large volume fraction of high-energy grain boundaries associated with a small grain size. Preferential dopant segregation to the high-energy grain boundaries is observed to enhance the stability of the material’s microstructure by minimizing its energy. Nanocrystalline aluminum-dopant systems were evaluated for thermodynamic stability against grain growth and phase precipitation via the mechanism of grain boundary segregation according to a modified regular nanocrystalline solution model. Fifty-one potential dopant elements have been evaluated for their efficacy in stabilizing nanostructures with three potential candidates, magnesium, lanthanum, and silicon, identified possessing the characteristics to promote grain boundary segregation and a state of thermodynamic stability in aluminum’s nanocrystalline regime. Here, the minimum dopant content required to achieve nanocrystalline microstructure stability is identified for each of the three candidate elements. Beyond this minimum content, further addition of the dopant elements decreased the final microstructure’s stability with no effects on the existence of a stable nanocrystalline state.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Photocatalytic Facet Selectivity in BiVO 4 Nanoparticles: Polaron Electronic Structure and Thermodynamic Stability Considerations for Photocatalysis

Selective charge separation among different crystal facets of a semiconductor is an intriguing phenomenon for which there is no firm and full theoretical foundation currently. In this work, we report on a density functional theory + U characterization of band alignment and electron and hole polaron stabilities among the (010), (110), and (011) facets of bismuth vanadate BiVO 4 (BVO). Computation-derived band alignment indicates that the conduction band minima are at nearly the same level among the three facets but that the valence band maxima exhibit a shift. We also modeled electron and hole polarons as localized electrons and holes on vanadium and oxygen, respectively, and determined their relative stabilities from a “bulk” region to a surface region. Calculated stabilities reveal similar stability profiles across the various facets, with electron polarons most stable when localized on subsurface V atoms and hole polarons most stable on surface O atoms. Calculations indicate a small stability preference for electron polarons toward the (011) facet and for hole polarons toward the (110) facet, whereas, experimentally, interfacial reduction is observed to take place selectively on the (010) facet and oxidation on the (110) and (011) facets. Facet selectivity could be occurring on the basis of thermodynamics (electron or holes showing a stronger affinity for some facets over others) or kinetics (electron or hole transport and/or redox processes being more efficient toward/on some facets over others) or a combination of both. This work establishes that thermodynamic stability alone is not responsible for the observed facet selectivity in BVO. Furthermore, we surmise that polaron transport kinetics and interfacial redox kinetics are likely to have a role in facet selectivity in BVO. These issues will be the subject of future publications.

14 SOLAR ENERGY↗
DOE OSTI2022

Carbazole-Based Hole Transport Polymer for Methylammonium-Free Tin-Lead Perovskite Solar Cells with Enhanced Efficiency and Stability

As the most commonly used hole transport material (HTM) in tin-lead (Sn-Pb) perovskite solar cells (PSCs), poly(3,4-ethylenedioxythiophene) polystyrenesulfonate (PEDOT:PSS) limits the power conversion efficiency (PCE) and stability of the PSCs due to its acidic characteristics. Herein, an easily synthesized polymer HTM poly[(phenyl)imino[9-(2-ethylhexyl)carbazole]-2,7-diyl] (CzAn) with a shallow highest occupied molecular orbital (HOMO) level of -4.95 eV is used in a p-i-n structure, methylammonium-free, Sn-Pb PSC to replace PEDOT:PSS. Upon optimization using doping and surface engineering, high quality Sn-Pb PSCs could be successfully fabricated, boosting the PCE to 22.6% (stabilized PCE of 21.3%) compared with 21.2% for PEDOT:PSS. The perovskite films prepared on the modified CzAn HTM possess improved crystallinity, reduced trap-state density, and larger carrier mobility resulting in PSCs with greatly improved stability.

carrier mobility↗
DOE OSTI2014

Communication: On the stability of ice 0, ice i, and I h

Using ab initio methods, we examine the stability of ice 0, a recently proposed tetragonal form of ice implicated in the homogeneous freezing of water [J. Russo, F. Romano, and H. Tanaka, Nat. Mater. 13, 670 (2014)]. Vibrational frequencies are computed across the complete Brillouin Zone using Density Functional Theory (DFT), to confirm mechanical stability and quantify the free energy of ice 0 relative to ice I h . The robustness of this result is tested via dispersion corrected semi-local and hybrid DFT, and Quantum Monte-Carlo calculation of lattice energies. Results indicate that popular molecular models only slightly overestimate the stability of ice zero. In addition, we study all possible realisations of proton disorder within the ice zero unit cell, and identify the ground state as ferroelectric. Comparisons are made to other low density metastable forms of ice, suggesting that the ice i structure [C. J. Fennel and J. D. Gezelter, J. Chem. Theory Comput. 1, 662 (2005)] may be equally relevant to ice formation.

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

Stabilizing oscillating universes against quantum decay

We investigate the effect of vacuum corrections, due to the trace anomaly and Casimir effect, on the stability of an oscillating universe with respect to decay by tunneling to the singularity. We find that these corrections do not generally stabilize an oscillating universe. However, stability may be achieved for some specially fine-tuned non-vacuum states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Ideal MHD stability and characteristics of edge localized modes on CFETR

Investigation on the equilibrium operation regime, its ideal magnetohydrodynamics (MHD) stability and edge localized modes (ELM) characteristics is performed for the China Fusion Engineering Test Reactor (CFETR). The CFETR operation regime study starts with a baseline scenario (R = 5.7 m, B T = 5 T) derived from multi-code integrated modeling, with key parameters ${{\beta }_{{\rm N}}},{{\beta }_{{\rm T}}},{{\beta }_{{\rm p}}}$ varied to build a systematic database. These parameters, under profile and pedestal constraints, provide the foundation for the engineering design. The long wavelength low-n global ideal MHD stability of the CFETR baseline scenario, including the wall stabilization effect, is evaluated by GATO. It is found that the low-n core modes are stable with a wall at r/a = 1.2. An investigation of intermediate wavelength ideal MHD modes (peeling ballooning modes) is also carried out by multi-code benchmarking, including GATO, ELITE, BOUT++ and NIMROD. A good agreement is achieved in predicting edge-localized instabilities. Nonlinear behavior of ELMs for the baseline scenario is simulated using BOUT++. A mix of grassy and type I ELMs is identified. When the size and magnetic field of CFETR are increased (R = 6.6 m, B T = 6 T), collisionality correspondingly increases and the instability is expected to shift to grassy ELMs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Small-Signal Stability of Grid-Forming Inverters Using Current-Limiting and Frequency Stabilization

This paper presents a small-signal stability analysis of grid-forming (GFM) inverters under current-limiting conditions. It examines how adjustments in virtual impedance angles, implemented through advanced current-limiting and frequency stabilization techniques, influence small-signal stability. This paper studies a GFM inverter control integrating a fictitious power technique stabilizing primary control by adding a virtual power term and a hybrid current limiter integrating virtual impedance in the anti-wind-up feedback with current reference saturation limiting. A small-signal model is developed to assess the impact of virtual impedance angles on GFM inverter dynamics during grid disturbances, such as voltage drops. The findings indicate that although increasing the virtual impedance angle (to make it more inductive) enhances large-signal stability and voltage support during faults, it can induce oscillations and lead to instability if the angle exceeds certain thresholds. Based on the small-signal models, this paper provides design considerations for the current-limiter impedances to ensure reliable GFM inverter behavior under grid disturbances while maintaining small-signal stability.

current limiting↗
DOE OSTI2024

Frequency Stability Enhancement in a Fully Solar Power Grid: A Case Study on the Saudi Model

Recently, renewable energy sources (RES) such as solar photovoltaic (PV) have been recognized for their significant potential. Several studies have explored the issue of frequency stability with high RES penetration. A significant observation related to this issue is the decline in the weighted short circuit ratio (WSCR), which has the potential to adversely affect system stability. This research uniquely focuses on the gradual transition of the Saudi Electricity Company (SEC) system to a fully integrated solar PV grid, offering insight and methodology that can be adapted for other power systems. While a variety of mitigation methods are available, synchronous condensers (SC) were used in this study to stabilize grid frequency, and their implementation has been shown to improve the overall performance of the system. In response to the observed decline in WSCR, a comprehensive short circuit analysis was applied across all regions in the Saudi power grid model to evaluate the reduction in short circuit power and highlight areas requiring enhancement. Finally, scenarios illustrating frequency response with a gradual increase in SCR were analyzed, with the objective of establishing a stable, fully solar PV power system that is resilient to sudden power grid disturbances.

14 SOLAR ENERGY↗
DOE OSTI2017

On the Stability of Strange Dwarf Hybrid Stars

We investigate the stability of “strange dwarfs”: white-dwarf-sized stars with a density discontinuity between a small dense core of quark matter and a thick low-density mantle of degenerate electrons. Previous work on strange dwarfs suggested that such a discontinuity could stabilize stars that would have been classified as unstable by the conventional criteria based on extrema in the mass–radius relation. We investigate the stability of such stars by numerically solving the Sturm–Liouville equations for the lowest-energy modes of the star. We find that the conventional criteria are correct, and strange dwarfs are not stable.

79 ASTRONOMY AND ASTROPHYSICS↗