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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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588 records · Page 33

Confocal Raman Microscopy for the Determination of Protein and Quaternary Ammonium Ion Loadings in Biocatalytic Membranes for Electrochemical Energy Conversion and Storage

Here, the need to immobilize active enzyme, while ensuring high rates of substrate turnover and electronic charge transfer with an electrode, is a centrally important challenge in the field of bioelectrocatalysis. In this work, we demonstrate the use of confocal Raman microscopy as a tool for quantitation and molecular-scale structural characterization of ionomers and proteins within biocatalytic membranes to aid in the development of energy efficient biofuel cells. A set of recently available short side chain Aquivion ionomers spanning a range of equivalent weight (EW) suitable for enzyme immobilization was investigated. Aquivion ionomers (790 EW, 830 EW and 980 EW) received in the proton-exchanged (SO 3 H) form were treated with tetra-n-butylammonium bromide (TBAB) to neutralize the ionomer and expand the size of ionic domains for enzyme incorporation. Through the use of confocal Raman microscopy, membrane TBA+ ion content was predicted in calibration studies to within a few percent of the conventional titrimetric method across the full range of TBA + : SO 3 - ratios of practical interest (0.1 to 1.7). Protein incorporation into membranes was quantified at the levels expected in biofuel cell electrodes. Furthermore, features associated with the catalytically active, enzyme-coordinated copper center were evident between 400 cm -1 - 500 cm -1 in spectra of laccase catalytic membranes, demonstrating the potential to interrogate mechanistic chemistry at the enzyme active site of biocathodes under fuel cell reaction conditions. When benchmarked against the 1100 EW Nafion ionomer in glucose/air enzymatic fuel cells (EFCs), EFCs with laccase air-breathing cathodes prepared from TBA + modified Aquivion ionomers were able to reach maximum power densities (P max ) up to 1.5 times higher than EFCs constructed with cathodes prepared from TBA + modified Nafion. The improved performance of EFCs containing the short side chain Aquivion ionomers relative to Nafion is traced to effects of ionomer ion-exchange capacity (IEC, where IEC = EW -1 ), where the greater density of SO 3 - moieties in the Aquivion materials produces an environment more favourable to mass transport and higher TBA + concentrations.

36 MATERIALS SCIENCE↗

Reversible Crosslinked Polymer Binder for Recyclable Lithium Sulfur Batteries with High Performance

Owing to the negative impact of the extensive utilization of batteries on the environment, sustainability of the cells needs to be included in the systemic research of batteries. In this work, a dissolvable ionic crosslinked polymer (DICP) is exploited as a binder for lithium–sulfur batteries by crosslinking the polyacrylic acid and polyethyleneimine through carboxy-amino ionic interaction. This interaction is pH-controlled, and therefore, the crosslinked binder network can be readily dissociated under basic conditions, providing a facile strategy enabling valuable components recycled through a convenient washing method. The sulfur cathode prepared using the recycled carbon–sulfur composite can deliver comparable capacity as that of fresh electrode. In addition, evidence from cell performance and characterizations, such as in situ X-ray absorption spectroscopy, in situ UV–visible spectroscopy, X-ray photoelectron spectroscopy, and density functional theory calculation, confirms that DICP is a more effective binder than its commercial counterpart on suppressing polysulfide dissolution in the electrolyte. Exploiting reversible crosslinked polymer binder for recyclable Li–S batteries with ameliorated electrochemical performance, this study illuminates sustainable development for large-scale energy storage systems.

36 MATERIALS SCIENCE↗

Tunnel Structured α-MnO 2 with Different Tunnel Cations (H + , K + , Ag + ) as Cathode Materials in Rechargeable Lithium Batteries: The Role of Tunnel Cation on Electrochemistry

α-MnO 2 type manganese dioxide is an interesting prospective cathode material for reversible lithium insertion owing to its cation accessible tunnels (0.46nm x 0.46nm), high voltage, and low cost. The tunneled structure is synthetically formed by the assistance of cations acting as structure directing agents where the cations may remain in the tunnel. The electrochemistry of this family of materials is strongly dependent on the morphological and physicochemical (i.e. surface area, crystallite size, and average manganese oxidation state) properties as well as tunnel occupancy. For this work, we prepared a set of materials Mn 8 O 16 ·0.81H 2 O, K 0.81 Mn 8 O 16 ·0.78H 2 O and Ag 1.33 Mn 8 O 16 ·0.95H 2 O with similar nanorod morphology, crystallite size, surface area, and tunnel water content. This set of samples allowed us to investigate the role of tunnel cations in the electrochemistry of α-MnO 2 type manganese dioxide in a lithium based environment while minimizing the effects of the other parameters. The electrochemistry was evaluated using cyclic voltammetry, galvanostatic cycling, rate capability, and galvanostatic intermittent titration type testing. Mn 8 O 16 ·0.81H 2 O showed higher loaded voltages, improved capacity retention, and higher specific energy relative to K 0.81 Mn 8 O 16 ·0.78H 2 O and Ag 1.33 Mn 8 O 16 ·0.95H 2 O. After 100 cycles, Mn 8 O 16 ·0.81H 2 O delivered ~200% more capacity than Ag 1.33 Mn 8 O 16 ·0.95H 2 O (64 vs. 129 mAh/g) and ~35% more capacity than K 0.81 Mn 8 O 16 ·0.78H 2 O (85 vs. 129 mAh/g). Mn 8 O 16 ·0.81H 2 O also showed higher effective lithium diffusion coefficients (DLi+) and higher rate capability compared to K 0.81 Mn 8 O 16 ·0.78H 2 O and Ag 1.33 Mn 8 O 16 ·0.95H 2 O suggesting faster Li+ ion diffusion in the absence of large metal tunnel cations.

25 ENERGY STORAGE↗

The mechanics of pressed-pellet separators in molten salt batteries

We present a phenomenological constitutive model that describes the macroscopic behavior of pressed-pellet materials used in molten salt batteries. Such materials include separators, cathodes, and anodes. The purpose of this model is to describe the inelastic deformation associated with the melting of a key constituent, the electrolyte. At room temperature, all constituents of these materials are solid and do not transport cations so that the battery is inert. As the battery is heated, the electrolyte, a constituent typically present in the separator and cathode, melts and conducts charge by flowing through the solid skeletons of the anode, cathode, and separator. The electrochemical circuit is closed in this hot state of the battery. The focus of this report is on the thermal-mechanical behavior of the separator, which typically exhibits the most deformation of the three pellets during the process of activating a molten salt battery. Separator materials are composed of a compressed mixture of a powdered electrolyte, an inert binder phase, and void space. When the electrolyte melts, macroscopically one observes both a change in volume and shape of the separator that depends on the applied boundary conditions during the melt transition. Although porous flow plays a critical role in the battery mechanics and electrochemistry, the focus of this report is on separator behavior under flow-free conditions in which the total mass of electrolyte is static within the pellet. Specific poromechanics effects such as capillary pressure, pressure-saturation, and electrolyte transport between layers are not considered. Instead, a phenomenological model is presented to describe all such behaviors including the melting transition of the electrolyte, loss of void space, and isochoric plasticity associated with the binder phase rearrangement. The model is appropriate for use finite element analysis under finite deformation and finite temperature change conditions. The model reasonably describes the stress dependent volume and shape change associated with dead load compression and spring-type boundary conditions; the latter is relevant in molten salt batteries. Future work will transition the model towards describing the solid skeleton of the separator in the traditional poromechanics context.

25 ENERGY STORAGE↗

Cesium Removal from Surrogate Pyroprocessing Salt by Electrodeposition

Active metals in used nuclear fuel dissolve into the salt during pyroprocessing and are not removed by electrorefining or drawdown operations. The buildup of 137 Cs over time increases the heat load and ionizing radiation level of the salt such that it must be replaced frequently, resulting in a significant amount of salt waste. An effective means of managing cesium in the molten salt electrolyte would increase the efficiency of pyroprocessing and decrease the volume of salt waste requiring disposal. A previous report summarized issues that must be addressed when developing a removal strategy and assessed the suitability of existing methods and remaining technological gaps to their application (Rose and Thomas 2023). Cesium is extremely stable in molten salt as a chloride—even more stable than the LiCl-KCl eutectic base salt used for pyroprocessing fuel—which makes removing cesium a challenge. However, sufficiently strong atomic interactions occur between active metal species and liquid metals that make the electrodeposition of active metal fission products into liquid metal electrodes energetically favorable. The feasibility of recovering cesium from LiCl-KCl pyroprocessing salt through electrodeposition into liquid metals is eing assessed by identifying potentially effective liquid metals and performing tests to determine the effectiveness of electrodepositing cesium from a LiCl/KCl salt into these liquid metals. Previous studies investigating the electrodeposition of Sr 2+ , and Ba 2+ into zinc, cadmium, bismuth, lead, tin and antimony have shown that alkali and alkaline earth metals can be electrodeposited at liquid metal cathodes (Kim et al., 2018). The removal of Ba 2+ and Sr 2+ was measured to be more efficient than the removal of monovalent cations due to the greater thermochemical driving force for alloying those elements with the liquid metal (Jang et al. 2022). Because the equilibrium potentials are dependent on the interactions of the active metal in the liquid metal, it is likely that the other alkali metals Li + , and K + , will deposit from LiCl/KCl salt with the Cs + . Therefore, application of this method to recover active metals from pyroprocessing salt will benefit from the use of a liquid metal and set of operating conditions that sufficiently increase the reduction potential of cesium to remove cesium from the waste salt with an acceptable amount of co-deposited lithium and potassium.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Bench-Scale Electrochemical System for Generation of CO and Syn-Gas

A bench-scale system for the electrochemical reduction of CO2 has been developed which produces CO and H2 (syn-gas) mixtures. The system is equipped with a gas-diffusion electrode which partially alleviates some of the mass-transport issues associated with CO2 delivery to the cathode. The positive effect of temperature was discovered where at 70°C a reduction in cell voltage of 1.57 V (compared to ambient) was observed at 70 mA cm-2. Controlling the flow of CO2 made it possible to maintain set H2:CO ratios with CO accounting for 25-90% of the product and H2 accounting for 10-75%. The cell, after an initial stabilization period of 40 min, displays reproducible, stable behavior. The current cell design brings the current densities for CO2 reduction closer to what is currently achieved in industrial alkaline electrolysis cells. This report discusses the electrolyte, electrode materials and variables which have been found to be significant in the production of CO and syn-gas mixtures.

08 HYDROGEN↗

A conformal heat-drying direct ink writing 3D printing for high-performance lithium-ion batteries

High areal capacity electrodes hold great potential for high-energy density lithium-ion batteries (LIBs), but their poor electrochemical kinetics limit their power density. Here, in this study, high areal capacity 3D-structured LiNi 0.8 Mn 0.1 Co 0.1 O 2 cathodes (4.3 mAh cm -2 ) are prepared via 3D printing with a manner of direct ink writing. The electrodes had an enlarged electrode–electrolyte contact area, shortened diffusion pathway, and reduced intercalation-induced stress, thereby delivering enhanced rate capability and cyclability in LIBs, which is 143.6 mAh g -1 at 3C and a 60.2 % capacity retention over 800 cycles at 1C. Moreover, at electrode level, the 3D-NMC exhibits an energy and power densities of 313.1 Wh kg -1 and 657.9 W kg -1 , respectively. Furthermore, the theoretical calculation suggests that reducing the gap width will be highly beneficial to the energy and power densities. This work establishes a milestone in understanding the cycling effect on the electrode local structure, including the void area and the LiNi 0.8 Mn 0.1 Co 0.1 O 2 region, which confirms the effectiveness of 3D printing for electrode preparation.

25 ENERGY STORAGE↗

Exploring the potential and impact of single-crystal active materials on dry-processed electrodes for high-performance lithium-ion batteries

Roll-to-roll powder-to-film dry processing (DP) and single-crystal (SC) active materials (AMs) with many advantages are two hot topics of lithium-ion batteries (LIBs). However, DP of SC AMs for LIBs is rarely reported. Consequently, the impact of SC AMs on dry-processed LIBs is not well understood. Herein, for the first time, via a set of experimental and theoretical studies of the conventional polycrystalline-AM- and SC-AM-based DPed electrodes (DPEs), this work not only reports a high-performance dry SC-AM cathode for LIB manufacturing, but also establishes some fundamental understanding of SC-based dry-processed electrodes, including their morphology, structure, mechanical strength, electronic conductivity and LIB electrochemical behavior. Further, the results suggest that DP of SC AMs is promising, which can dramatically improve the electrochemical kinetics at electrode level and particle level. Specifically, for the rate capability and long-term cyclability in full cells, SC DPEs exhibit a discharge specific capacity of 152.1 mAh g -1 at 1C and a capacity retention rate of 79.9 % at C/3 over 500 cycles, which are superior to those of PC DPEs (135.6 mAh g -1 and 68.3 %) at the same conditions and are further confirmed by the simulation data from the theoretical modelling study. Therefore, this comprehensive work marks a significant milestone for DP strategy and SC AMs, enlightening future research and development of LIB manufacturing.

25 ENERGY STORAGE↗

Elucidating the Role of Single-Atom Pd for Electrocatalytic Hydrodechlorination

In this study, we loaded Pd catalysts onto a reduced graphene oxide (rGO) support in an atomically dispersed fashion [i.e., Pd single-atom catalysts (SACs) on rGO or Pd 1 /rGO] via a facile and scalable synthesis based on anchor-site and photoreduction techniques. The as-synthesized Pd 1 /rGO significantly outperformed the Pd nanoparticle (Pdnano) counterparts in the electrocatalytic hydrodechlorination of chlorinated phenols. Downsizing Pd nano to Pd 1 leads to a substantially higher Pd atomic efficiency (14 times that of Pdnano), remarkably reducing the cost for practical applications. The unique single-atom architecture of Pd 1 additionally affects the desorption energy of the intermediate, suppressing the catalyst poisoning by Cl – , which is a prevalent challenge with Pdnano. Characterization and experimental results demonstrate that the superior performance of Pd 1 /rGO originates from (1) enhanced interfacial electron transfer through Pd–O bonds due to the electronic metal–support interaction and (2) increased atomic H (H*) utilization efficiency by inhibiting H 2 evolution on Pd 1 . Furthermore, this work presents an important example of how the unique geometric and electronic structure of SACs can tune their catalytic performance toward beneficial use in environmental remediation applications.

36 MATERIALS SCIENCE↗

Impact of electrode porosity architecture on electrochemical performances of 1 mm-thick LiFePO4 binder-free Li-ion electrodes fabricated by Spark Plasma Sintering

Thick electrodes with high active material loadings have been intensively studied over the last couple of decades in pursuit of achieving high energy density systems. To optimize and enhance the electrochemical performance of such electrodes, one has to control the pore morphology by, for example, varying the pore size and shape, and the level of porosity. In the present work, the fabrication of thick binder-free LiFePO4 (LFP) electrodes with two different pore sizes (12 and 20 mu m) and porosities (21 vol% and 44 vol%) using Spark Plasma Sintering (SPS) and templating approach is reported. The well-controlled porous architecture inside the thick electrodes is realized by fine-tuning experimental parameters. The impact of porosity architecture on electrochemical performance is quantified and correlated with the 3D tortuosity values determined from both micro-computed tomography and electrochemical impedance-based experimental methods. Based on the micro-computed tomography data analysis, estimated tortuosity values along X, Y, and Z axes reveal an anisotropic effect perpendicularly to the SPS compression axis (Z-direction). This is particularly profoundly observed in the samples with larger pores (20 mu m). The correlation between morphological properties and the rate capability performance is established indicating that the capacity loss happens mainly due to the Li-ion diffusion limitations.

Cathode material↗

Dynamic, Adaptive, Systems and Materials: Complex, Simple and Emergent Behaviors

This program has been funded by DoE/BES for twenty years. It has moved into and out of various subjects as it has developed, but it has retained its focus on complexity and complex systems. The project has evolved in the following way: Self-Assembly and Biomimetic Self-Assembly: All self-assembling systems depend upon a minimum of two types of interaction: a repulsion and an attraction. For the familiar molecular systems, attractive interactions are typically hydrogen bonds and electrostatic interactions. Repulsive interactions include steric effects, hydrophobic effects (in biological systems), and charge-charge repulsion. We have expanded this repertoire to include surface interactions, magnetic interactions, and others. I list these systems in the order in which we have explored them: i) A key emphasis in current work is in understanding how the movement of ions in a magnetic field (the Lorentz effect) interacts with catalytic systems. We have demonstrated that an acceleration in rate of reduction of CO 2 to CO can be accomplished by applying an external magnetic field. This acceleration is largely due to the application of the Lorentz effect on mass transport at the catalyst’s surface. ii) We have also extensively explored the influence of electrostatics, as exhibited in self-assembling systems, by tribocharging. iii) Another key system involves surface tension effects; examples include interactions between heavy particles floating at a liquid-air interface, and interacting by changes in surface area; interactions of bubbles and bubble rafts, behaviors of bubble trains in microfluidic networks, and behaviors of microorganisms in constraining environments. iv) This work has intentionally de-emphasized biological systems; but it does include some work on protein-ligand interactions and interactions among microorganisms. v) We have also explored applications of some of these effects, these explorations include bubble rafts as diffraction gratings, exploration of the structures that can be obtained by tribocharging and uses of these structures in exploring nucleation and melting of crystals. vi) Although not a major focus of this work, several other topics have emerged and offer opportunities for future work. These include the behavior of bubble trains and bubble rafts in microfluidic systems. A particularly interesting example is the formation of bubble trains that repeat in the alteration of large and small bubbles according to rules we do not presently understand, but are uniquely large-period oscillating systems. These systems offer a new route into understanding the instabilities of the type represented by oscillations. vii) We have also begun exploratory projects on magnetic levitation (especially to determine molecular density), and information storage (in molecules). Magnetic Levitation: Self-assembling and biomimetic systems require both attraction and repulsion. We have used electrostatics (tribocharging), interfacial free-energies (surface tension and related forces) and others. Potential uses include reconfigurable diffraction gratings and liquid lenses; exploration of mechanisms in tribocharging; tunneling in EGaIn junctions; and bubble trains (especially in micro-fluidic systems). Examples of systems representing these topics is included in the following papers: Complexity: Disks rotating at a water-air interface; Benard-Marangoni effects; Vortex-Crystals from spinning magnetic disks (Marangoni effects); EGaIn Electrode to study quantum tunneling; Self-Assembly of electrostatically-charged metallic spheres (electrets); Dynamically reconfigurable lens; Using computational designs of ligands for enzymes; Electrostatic self-assembly by tribocharging; Monodisperse bubble trains in microchannel systems; Inverted dripping faucet; Flames; Printing of micro-organisms to regenerate the “ink” of printing device; Using micro-organisms to move loads (“microoxen”); Motion of bacterial swarms near surfaces; Making monodisperse particles in microfluidic systems; Coding/decoding of information stored in droplet trains in microfluidic networks; Magnetic levitation; and Information storage. i) Tribocharging. The change in focus of this work on electrets from the fundamentals of charging to applications of these materials in studying self-assembly using electrostatic interactions. ii) Bubbles in Microchannels. The realization that systems of bubbles in microchannels represented a major opportunity to study complexity in a very tractable system, and the development of a semi-quantitative theory of this subject. iii) Flames. The growth of “flames” remains an exploratory subject for the research, although their currently relatively little active work involving it ongoing. iv) Systems with Microorganisms. The removal of work in biological systems from this project. Based on work supported in this program, we now have a significant project on the development of microfluidic tools for studying C. elegans (a nematode), but this work was not appropriate for a program focused on complexity, and we developed separate support for it. (It is, however, an example of successful seeding of a new area by BES.) The work on electrets has gone through a period in which a part of the program was the subject of a MURI; the focus of this work was to develop materials that did not charge electrostatically on friction or contact. The MURI is now over, and the work on dynamic self-assembly (supported by BES) is the major focus. “Flames” has also enjoyed synergistic support, in terms of a project supported by DARPA on flame suppression (in the absence of extinguishing agents, using acoustic and electrostatic interactions). This work was helpful in understanding some of the basics of flames, but is entirely distinct from the BES focus in complexity. A growing interest is in the Lorentz effect. The Lorentz effect is the force exerted on charged particles (electrons, ions, charged molecules) when they move through a perpendicular magnetic field. The Lorentz effect is almost ubiquitous in modern technology: examples of applications include electric motors, dynamos, cathode ray tubes, many batteries, and most systems that control electrical currents with magnetic forces. We have begun to explore the Lorentz effect in electrochemical systems and heterogeneous catalytic systems involving charged organic species and inorganic ions. This work is still at an early stage, but initial studies that Lorentz effects can be large when ions move through magnetic fields, or magnetic fields move in the presence of ions.

36 MATERIALS SCIENCE↗

Detailed modeling of electron emission for transpiration cooling of hypersonic vehicles

Electron transpiration cooling (ETC) is a recently proposed approach to manage the high heating loads experienced at the sharp leading edges of hypersonic vehicles. Computational fluid dynamics (CFD) can be used to investigate the feasibility of ETC in a hypersonic environment. In this paper, a modeling approach is presented for ETC, which includes developing the boundary conditions for electron emission from the surface, accounting for the space-charge limit effects of the near-wall plasma sheath. The space-charge limit models are assessed using 1D direct-kinetic plasma sheath simulations, taking into account the thermionically emitted electrons from the surface. The simulations agree well with the space-charge limit theory proposed by Takamura et al. for emitted electrons with a finite temperature, especially at low values of wall bias, which validates the use of the theoretical model for the hypersonic CFD code. The CFD code with the analytical sheath models is then used for a test case typical of a leading edge radius in a hypersonic flight environment. The CFD results show that ETC can lower the surface temperature of sharp leading edges of hypersonic vehicles, especially at higher velocities, due to the increase in ionized species enabling higher electron heat extraction from the surface. Finally, the CFD results also show that space-charge limit effects can limit the ETC reduction of surface temperatures, in comparison to thermionic emission assuming no effects of the electric field within the sheath.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗