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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Critical shear rate and torque stability condition for a particle resting on a surface in a fluid flow

In this work, we advance a quantitative description of the critical shear rate $\dot{\gamma}_{c}$ needed to dislodge a spherical particle resting on a surface with a model asperity in laminar and turbulent fluid flows. We have built a cone-plane experimental apparatus which enables measurement of $\dot{\gamma}_{c}$ over a wide range of particle Reynolds number Re p from 10–3 to 1.5 × 10 3 . The condition to dislodge the particle is found to be consistent with the torque balance condition after including the torque component due to drag about the particle center. The data for Re p < 0.5 is in good agreement with analytical calculations of the drag and lift coefficients in the Re p → 0 limit. For higher Rep, where analytical results are unavailable, the hydrodynamic coefficients are found to approach a constant for Re p > 1000. We show that a linear combination of the hydrodynamic coefficients found in the viscous and inertial limits can describe the observed $\dot{\gamma}_{c}$ as a function of the particle and fluid properties.

02 PETROLEUM↗
DOE OSTI2020

Localized High Concentration Electrolytes for High Voltage Lithium-Metal Batteries: Correlation between the Electrolyte Composition and Its Reductive/Oxidative Stability

We demonstrate a first-principles screening methodology as an effective tool to explore electrolyte formulations for the new generation of high energy density rechargeable batteries. We study the liquid structure and electronic properties in dilute electrolytes, high concentration electrolytes (HCE), and localized high concentration electrolytes (LHCE), with focus on electrolyte formulations based on lithium bis(fluorosulfonyl)imide (LiFSI), dimethyl carbonate (DMC), and bis(2,2,2-trifluoroethyl) ether (BTFE) as a diluent. We describe the solvation complexes in the dilute electrolyte and explore structural changes triggered by the increase in lithium salt concentration for HCEs and the diluent effects in LHCEs. In HCE formulations, there is a 4-fold coordination environment of lithium-ions as in the dilute electrolyte, but the number of lithium-ion interactions with O atoms from FSI- anions dominates. In these solutions, the ability of the FSI- anions to interact with multiple lithium-ions allows complex 3D network formation and influences the reductive/oxidative behavior of the electrolyte. Interestingly, in LHCEs, the BTFE diluent molecules do not change the 3D solution structure when diluting the HCE formulation from 5.49 to 3.83 M. However, there is a composition threshold where the structural and electronic behavior may change. We show that diluting the HCE electrolyte with BTFE down to 1.77 M breaks the three-dimensional solution structure into an island-like solvation complex. We relate these structural changes to the electronic properties of the electrolytes finding a causal relationship between the reductive/oxidative behavior and the lithium-oxygen interaction mechanisms in the solvated complexes. The coordination with lithium-ions lowers the electrolyte LUMO and HOMO levels: the higher is the number of interactions with lithium-ions, the more likely the solvent molecule, FSI- anion, or diluent molecule is to be reduced and the less likely it is to become oxidized. The evolution of the solvated ion structure in HCE and LHCE suggests a close connection to a corresponding change in the lithium-ion transport mechanisms for these electrolytes.

anions, molecules, oxygen, solvents, electrolytes↗
DOE OSTI2019

Acceleration and Stabilization of Electron Transfer Products with Improved Quantum Yields upon Cation Binding to a Fused Bis-Zinc Porphyrin-Quinone Donor–Acceptor Conjugate

The role of metal ions in promoting electron transfer processes in biological coenzymes is of great significance not only to understand their mechanistic details but also due to their direct utilization in a number of chemical and biochemical processes. Here, we demonstrate an increased rate of forward electron transfer with improved reaction quantum yield, and an enhanced lifetime of electron transfer products upon cation binding to the acceptor entity in a donor-acceptor conjugate. Selective binding of cations such as Mg 2+ or Sc 3+ to the electron acceptor, quinone, in a fused, bis-zinc porphyrin-quinone donor-acceptor conjugate leads to facile reduction of the quinone making the electron transfer process thermodynamically highly feasible. Furthermore, the binding of metal ions to the electron transfer product, quinone anion, decelerates the reverse electron transfer process due to ion-pairing interactions, resulting in improving both the lifetime and quantum yields of the electron transfer products. Furthermore, systematic studies including spectral, electrochemical, computational, spectroelectrochemical, and transient absorption techniques, coupled with data analysis by Global Target Analysis (GloTarAn), are performed to demonstrate these novel findings that are relevant to further our understanding of electron transfer processes occurring in biological coenzymes and pertinent energy harvesting schemes.

Charge transfer↗
DOE OSTI2018

Phase Stability and Electronic Structure of Prospective Sb-Based Mixed Sulfide and Iodide 3D Perovskite (CH 3 NH 3 )SbSI 2

Lead-free antimony-based mixed sulfide and iodide perovskite phases have recently been reported to be synthesized experimentally and to exhibit reasonable photovoltaic performance. In this work, through a combination of experimental validation and computational analysis, we show no evidence of the formation of the mixed sulfide and iodide perovskite phase, MASbSI 2 (MA = CH 3 NH 3 + ), and instead that the main products are a mixture of the binary and ternary compounds (Sb 2 S 3 and MA 3 Sb 2 I 9 ). Density functional theory calculations also indicate that such a mixed sulfide and iodide perovskite phase should be thermodynamically less stable compared with binary/ternary anion-segregated secondary phases and less likely to be synthesized under equilibrium conditions. Additionally, band structure calculations show that this mixed sulfide and iodide phase, if possible to synthesize (e.g., under nonequilibrium conditions), should have a suitable direct band gap for photovoltaic application.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Stabilizing High Metal Loadings of Thermally Stable Platinum Single Atoms on an Industrial Catalyst Support

Single atom catalysts have attracted attention because of improved atom efficiency, higher reactivity, and better selectivity. A major challenge is to achieve high surface concentrations while preventing these atoms from agglomeration at elevated temperatures. Here we investigate the formation of Pt single atoms on an industrial catalyst support. Using a combination of surface sensitive techniques such as XPS and LEIS, X-ray absorption spectroscopy, electron microscopy, as well as density functional theory, we demonstrate that cerium oxide can support Pt single atoms at high metal loading (3 wt% Pt), without forming any clusters or 3D aggregates when heated in air at 800 °C. The mechanism of trapping involves a reaction of the mobile PtO2 with under-coordinated cerium cations present at CeO2(111) step edges, allowing Pt to achieve a stable square planar configuration. The strong interaction of mobile single atom species with the support, present during catalyst sintering and regeneration, helps explain the sinter-resistance of ceria-supported metal catalysts.

Kunwar, Deepak↗
DOE OSTI2017

Photoelectrochemical Properties and Stability of Nanoporous p-Type LaFeO 3 Photoelectrodes Prepared by Electrodeposition

LaFeO 3 is a p-type oxide that has an ideal bandgap and band edge positions for overall solar water splitting. This study reports an electrochemical synthesis method to produce LaFeO 3 as a high surface area, nanoporous photocathode. The resulting electrode generated a photocurrent density of 0.1 mA/cm 2 at a potential as positive as 0.73 V vs. RHE for photoelectrochemical oxygen reduction with a photocurrent onset potential very close to its flatband potential of 1.45 V vs. RHE. Furthermore, without a protection layer it showed a stable photocurrent generation with no sign of photocorrosion. Due to the poor catalytic nature of the LaFeO 3 surface for water reduction, photocurrent obtained for water reduction was not substantial. Furthermore, its photostability and its ability to achieve a photovoltage for water reduction greater than 1.2 V encourage further studies on doping to enhance electron-hole separation as well as interfacing appropriate hydrogen evolution catalysts.

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

Compositional Engineering for Efficient Wide Band Gap Perovskites with Improved Stability to Photoinduced Phase Segregation

Metal halide perovskites are attractive candidates for the wide band gap absorber in tandem solar cells. While their band gap can be tuned by partial halide substitution, mixed halide perovskites often have lower open-circuit voltage than would be expected and experience photoinduced trap formation caused by halide segregation. Here, we investigate solar cell performance and photostability across a compositional space of formamidinium (FA) and cesium (Cs) at the A-site at various halide compositions and show that using more Cs at the A-site rather than more Br at the X-site to raise band gap is more ideal as it improves both VOC and photostability. We develop band gap maps and design criteria for the selection of perovskite compositions within the Cs x FA 1–x Pb(Br y I 1–y ) 3 , space. With this, we identify perovskites with tandem-relevant band gaps of 1.68 and 1.75 eV that demonstrate high device efficiencies of 17.4 and 16.3%, respectively, and significantly improved photostability compared to that of the higher Br-containing compositions.

36 MATERIALS SCIENCE↗