Random vs regularized OPV: Limits of performance gain of organic bulk heterojunction solar cells by morphology engineering
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solar (photovoltaic), electrodes - solar, charge t↗
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Time-resolved measurement of subchannel void distribution for boiling two-phase flow in 5 x 5 rod bundle at high-pressure and high-temperature
A subchannel void sensor (SCVS) was improved to acquire time-resolve boiling two-phase flow in a 5-by-5 heated rod bundle at high-pressure and high-temperature. The SCVS consists of 6-by-6 wire electrodes and 5-by-5 rod electrodes. The SCVS can acquire a time series data of local void fraction at 32 points of central subchannel region in addition to 100 points of rod surface regions between rods. The devised sensors are installed in the heated rod bundle at eight height levels to acquire two-phase flow dynamics and its development. The axial and radial power profile of the heated rod bundle are uniform, and eight pairs of sheath thermocouples are embedded on the heated rod to monitor its surface temperature distribution. The paper addresses the axial and cross-sectional distributions of void fraction at various pressure and rod bundle power conditions, which simulates an accidental condition in reactor core and in a spent fuel pool of a boiling water reactor (BWR). The experimental data are suitable to validate the computational multi-fluid dynamics (CMFD) and subchannel codes. (authors)
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Computer Aided Battery Engineering Consortium
A multi-national lab collaborative team was assembled that includes experts from academia and industry to enhance recently developed Computer-Aided Battery Engineering for Electric Drive Vehicles (CAEBAT)-II battery crush modeling tools and to develop microstructure models for electrode design - both computationally efficient. Task 1. The new Multi-Scale Multi-Domain model framework (GH-MSMD) provides 100x to 1,000x computation speed-up in battery electrochemical/thermal simulation while retaining modularity of particles and electrode-, cell-, and pack-level domains. The increased speed enables direct use of the full model in parameter identification. Task 2. Mechanical-electrochemical-thermal (MECT) models for mechanical abuse simulation were simultaneously coupled, enabling simultaneous modeling of electrochemical reactions during the short circuit, when necessary. The interactions between mechanical failure and battery cell performance were studied, and the flexibility of the model for various batteries structures and loading conditions was improved. Model validation is ongoing to compare with test data from Sandia National Laboratories. The ABDT tool was established in ANSYS. Task 3. Microstructural modeling was conducted to enhance next-generation electrode designs. This 3- year project will validate models for a variety of electrodes, complementing Advanced Battery Research programs. Prototype tools have been developed for electrochemical simulation and geometric reconstruction.
25 ENERGY STORAGE↗
Characterizing Electrical Arc Behavior in Ion Engines
Gridded ion engines represent a class of electric thrusters characterized by high propulsive efficiency and high total impulse capabilities. These engines operate by applying high voltage to multi-aperture electrodes, thereby electrostatically accelerating plasma to generate thrust. Within the course of normal operations, periodic occurrences of high voltage breakdowns manifest within the thruster. These breakdowns constitute an inherent aspect of operation, with observations indicating a diminishing frequency and total count over the thruster's operational lifespan. To safeguard the propulsion system during such occurrences, the power processing unit (PPU) employs an automated arc extinction sequence, termed "recycle," which is triggered upon detection of an over-current condition. The initial phase of this sequence involves momentarily deactivating the high voltage and reducing the discharge current to a predetermined level, minimizing plasma impingement as the ion beam is defocused. The high voltage is subsequently reapplied, and the discharge current is returned to its nominal value. The entire sequence typically spans approximately 800 milliseconds. Throughout a recycle event, the propulsion system experiences various current and voltage transients as the arc current traverses the system and different power supplies are toggled on and off.
electric propulsion↗
(La 0.8 Sr 0.2 ) 0.98 MnO 3-δ -Zr 0.92 Y 0.16 O 2-δ :PrOx for oxygen electrode supported solid oxide cells
(La 0.8 Sr 0.2 ) 0.98 MnO 3-δ (LSM)- Zr 0.92 Y 0.16 O 2-δ (YSZ) has been widely studied as the cathode for solid oxide fuel cells (SOFCs), but its low activity has been a cell performance limiting factor. Herein, LSM-YSZ:PrO x composite is developed as an active electrocatalyst for both oxygen reduction and evolution reactions. A single step PrO x infiltration into LSM-YSZ lowers the polarization resistance (Rp) 10–20 times depending on the test temperature. Distribution of relaxation times (DRT) calculation reveals that adding PrO x affects surface exchange between adsorbed/desorbed oxygen and lattice oxygen, and oxygen dissociative adsorption/desorption. A symmetrical cell with a thin YSZ electrolyte sandwiched between thick LSM-YSZ:PrO x electrode-supports is developed and its oxygen generation performance and stability are evaluated under various current densities and temperatures. Finally, reversible solid oxide cell (ReSOC) performance is also reported for LSM-YSZ:PrO x supported cells with the oxide fuel electrode Sr 0.95 (Ti 0.3 Fe 0.63 Ni 0.07 )O 3-δ (STFN).
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Effect of Molecular Structure of Quinones and Carbon Electrode Surfaces on the Interfacial Electron Transfer Process
Quinones can undergo thermodynamically reversible proton-coupled electron transfer reactions and are being applied as electroactive compounds in aqueous organic batteries. However, the electrochemical reversibility of these compounds is affected not only by their molecular structure but also by the properties of a carbon-based electrode surface. This study combines experimental and theoretical approaches to understand this dependence. Specifically, we study the electron transfer kinetics of two synthesized quinone derivatives and two commercially available ones with a glassy carbon, a highly ordered pyrolytic graphite, and a high-edge-density graphite electrode (HEDGE). The electrochemical reversibility is notably improved on the HEDGE, which shows a higher density of defects and presents oxygenated functional groups at its surface. The electron transfer kinetics are controlled by adsorbed species onto the HEDGE. Molecular dynamics simulation and quantum mechanics calculations suggest defects with oxygen-containing functional groups, such as C-O and C$=$O, on HEDGE surfaces drive the interaction with the functional groups of the molecules, during physisorption from van der Waals forces. The presence of sulfonic acid side groups and a greater number of aromatic rings in the molecular structure may contribute to a higher stabilization of quinone derivatives on HEDGEs. We propose that high-performance carbon-based electrodes can be obtained without catalysts for organic batteries, by the engineering of carbon-based surfaces with edge-like defects and oxygenated functional groups.
25 ENERGY STORAGE↗
Interfacial Engineering for Highly Efficient-Conjugated Polymer-Based Bulk Heterojunction Photovoltaic Devices
The aim of our proposal is to apply interface engineering approach to improve charge extraction, guide active layer morphology, improve materials compatibility, and ultimately allow the fabrication of high efficiency tandem cells. Specifically, we aim at developing: i. Interfacial engineering using small molecule self-assembled monolayers; ii. Nanostructure engineering in OPVs using polymer brushes; iii. Development of efficient light harvesting and high mobility materials for OPVs; iv. Physical characterization of the nanostructured systems using electrostatic force microscopy, and conducting atomic force microscopy; v. All-solution processed organic-based tandem cells using interfacial engineering to optimize the recombination layer currents; vi. Theoretical modeling of charge transport in the active semiconducting layer. The material development effort is guided by advanced computer modeling and surface/ interface engineering tools to allow us to obtain better understanding of the effect of electrode modifications on OPV performance for the investigation of more elaborate device structures. The materials and devices developed within this program represent a major conceptual advancement using an integrated approach combining rational molecular design, material, interface, process, and device engineering to achieve solar cells with high efficiency, stability, and the potential to be used for large-area roll-to-roll printing. This may create significant impact in lowering manufacturing cost of polymer solar cells for promoting clean renewable energy use and preventing the side effects from using fossil fuels to impact environment.
14 SOLAR ENERGY↗
Optimal conditions for efficient flow-electrode capacitive deionization
One of the current barriers to achieving fast and stable performance for flow-electrode capacitive deionization (FCDI) is determining optimal operating parameters. To date, however, no consensus has been reached for universal conditions for FCDI. Through experimental and modeling approaches in this study, we systematically evaluated the influence of applied potential (V = 1.2–2.4 V) and electrolyte concentration (C0 = 0.05–0.5 M) on the FCDI and electrodialysis (ED) desalination processes. Evaluation indicators include the concentration decrease in the desalinated solution, salt removal rates, pH fluctuations, charge efficiency, and energy consumption. Results demonstrated that the dynamic curves of concentration decrease at 2.0 V nearly overlapped with the response at 1.6 V at certain electrolyte concentrations, while the salt removal rates at 0.2 M salt concentration were the best among all concentrations tested at a range of applied potential. Therefore, it was thus concluded that the optimum conditions for FCDI operation are 1.6 V applied potential and 0.2 M initial salt concentration, under which faradaic reactions are not being triggered, and concentration polarization does not significantly affect ion transfer. Furthermore, a comparative study between FCDI and ED indicated that ED has a different dependence on the electrolyte concentration and applied potential, in which the desalination can be linearly enhanced with increasing potential but greatly limited at high concentrations. Due to the presence of carbon particles in FCDI, the enhanced charge/ion transfer is probably the main reason for the different desalination performance of FCDI and ED. Overall, the optimal operating parameters obtained in this work could be used as basic test conditions for further development of new carbon-based materials for FCDI.
42 ENGINEERING↗
Lithium inventory tracking as a non-destructive battery evaluation and monitoring method
Tracking the active lithium (Li) inventory in an electrode shows the true state of a Li battery, akin to a fuel gauge for an engine. However, non-destructive Li inventory tracking is currently unavailable. Here, in this work, we used the theoretical capacity of a transition metal oxide to convert capacity into a Li inventory analysis. The Li inventory in electrodes was tracked reliably to show how battery formulations and test methods affect performance. Contrary to capacity, Li inventory tracking reveals stoichiometric variations near the electrode–electrolyte interface. Verifiable results rationalized differences in measurements, clarifying and reducing interferences from cell formulations and experimental manipulations. By tracing four variables from formation to end-of-life, we characterize electrode and cell performance with a thermodynamic framework. Accurate rationalization of subtle differences in Li inventory utilization promises precise battery engineering, evaluation, failure analysis and risk mitigation. The method could be applicable from cell design optimization and fabrication to battery management, improving battery performance and reliability.
25 ENERGY STORAGE↗
Measurements of the effects of thermal contact resistance on steady state heat transfer in phosphoric-acid fuel cell stack
The influence of the thermal contact resistance on the heat transfer between the electrode plates, and the cooling system plate in a phosphoric-acid fuel-cell stack was experimentally investigated. The investigation was conducted using a set-up that simulates the operating conditions prevailing in a phosphoric acid fuel-cell stack. The fuel-cell cooling system utilized three types of coolants, water, engine oil, and air, to remove excess heat generated in the cell electrode and to maintain a reasonably uniform temperature distribution in the electrode plate. The thermal contact resistance was measured as a function of pressure at the interface between the electrode plate and the cooling system plate. The interface pressure range was from 0 kPa to 3448 kPa, while the Reynolds number for the cooling limits varied from 15 to 79 for oil, 1165 to 6165 for water, and 700 to 6864 for air. Results showed that increasing the interface pressure resulted in a higher heat transfer coefficient.
Abdul-Aziz, Ali↗
Tuning the Selectivity and Activity of Electrochemical Interfaces with Defective Graphene Oxide and Reduced Graphene Oxide
Engineered solid-liquid interfaces will play an important role in the development of future energy storage and conversion (ESC) devices. In the present study, defective graphene oxide (GO) and reduced graphene oxide (rGO) structures were used as engineered interfaces to tune the selectivity and activity of Pt disk electrodes. GO was deposited on Pt electrodes via the Langmuir-Blodgett technique, which provided compact and uniform GO films, and these films were subsequently converted to rGO by thermal reduction. Electrochemical measurements revealed that both GO and rGO interfaces on Pt electrodes exhibit selectivity toward the oxygen reduction reaction (ORR), but they do not have an impact on the activity of the hydrogen oxidation reaction in acidic environments. Scanning transmission electron microscopy at atomic resolution, along with Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), and scanning electron microscopy (SEM), revealed possible diffusion sites for H 2 and O 2 gas molecules and functional groups relevant to the selectivity and activity of these surfaces. Based on these insights, rGO interfaces are further demonstrated to exhibit enhanced activity for the ORR in nonaqueous environments and demonstrate the power of our ex situ engineering approach for the development of next-generation ESC devices.
36 MATERIALS SCIENCE↗
Reconstruction of Thiospinel to Active Sites and Spin Channels for Water Oxidation
Water electrolysis is a promising technique for carbon neutral hydrogen production. A great challenge remains at developing robust and low-cost anode catalysts. Many pre-catalysts are found to undergo surface reconstruction to give high intrinsic activity in the oxygen evolution reaction (OER). The reconstructed oxyhydroxides on the surface are active species and most of them outperform directly synthesized oxyhydroxides. The reason for the high intrinsic activity remains to be explored. Here, a study is reported to showcase the unique reconstruction behaviors of a pre-catalyst, thiospinel CoFe 2 S 4 , and its reconstruction chemistry for a high OER activity. The reconstruction of CoFe 2 S 4 gives a mixture with both Fe–S component and active oxyhydroxide (Co(Fe)O x H y ) because Co is more inclined to reconstruct as oxyhydroxide, while the Fe is more stable in Fe–S component in a major form of Fe 3 S 4 . The interface spin channel is demonstrated in the reconstructed CoFe 2 S 4 , which optimizes the energetics of OER steps on Co(Fe)O x H y species and facilitates the spin sensitive electron transfer to reduce the kinetic barrier of O–O coupling. The advantage is also demonstrated in a membrane electrode assembly (MEA) electrolyzer. Finally, this work introduces the feasibility of engineering the reconstruction chemistry of the precatalyst for high performance and durable MEA electrolyzers.
36 MATERIALS SCIENCE↗
The polymeric conformational effect on capacitive deionization performance of graphene oxide/polypyrrole composite electrode
Exploitation of novel faradic materials is an alternative implementation for solving the problem of poor specific electrosorption capacity that conventional carbon materials are encountered in capacitive deionization. Particularly, composite electrode is just a suitable choice because of its potentially high ion-storage ability. Herein, a cyclic voltammetric treatment method with different low limit of potential window was used to manipulate the polymeric conformation and doping level of graphene oxide/polypyrrole (GO/PPy) composite electrode. Based on it, the effect of polymeric structure on the electrosorption performance was systematically studied. When the low limit of potential window is shifted negatively enough, the irreversible polymeric conformational shrinks of GO/PPy are promoted, which not only hinders the insertion process of ions, but also decreases the doping level of polymer due to the intensive interchain-action produced by more entangled polymeric chain. Thus, the number of intercalated ions should decrease, which is expressed by electrochemical impedance spectroscopy (EIS) results and is proportional to the electrosorption capacity of GO/PPy composite electrode in membrane capacitive deionization (MCDI) process. Finally, our work suggests that the less packing density, higher doping level and more charge delocalization on PPy backbone in electrode are beneficial to enhance its capacitive deionization performance.
42 ENGINEERING↗
3D Scaffolded Nickel-Tin Li-Ion Anodes with Enhanced Cyclability
A 3D mechanically stable scaffold is shown to accommodate the volume change of a high-specific-capacity nickel–tin nanocomposite during operation as a Li-ion battery anode. Here, the nickel–tin anode is supported by an electrochemically inactive conductive scaffold with an engineered free volume and controlled characteristic dimensions, which engender the electrode with significantly improved cyclability.
25 ENERGY STORAGE↗
Tailoring P2/P3‐Intergrowth in Manganese‐Based Layered Transition Metal Oxide Positive Electrodes via Sodium Content for Na‐Ion Batteries
High-manganese content sodium-ion positive electrodes have received heightened interest as an alternative to contemporary Li-ion chemistries due to their high abundance, low toxicity, and even geographical distribution. However, these materials typically suffer from poor capacity, unstable cycling performance, and sluggish Na + kinetics. Herein, we explore a manganese-based layered transition metal oxide (Na x N 0.25 Mn 0.75 O 2 ) and show by X-ray diffraction (XRD) and high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) that careful variation of the sodium content can instigate the formation of a biphasic intergrowth. This intergrown P2/P3 material offered a higher capacity than its monophasic P2 counterpart due to the P3 structure having greater low-voltage Mn 3+/4+ redox. Further, the intergrowth material offers greatly enhanced kinetics and cycling stability when compared to single-phase P3 material, due to the stabilizing nature of the P2 structure, elucidated by galvanostatic intermittent titration technique (GITT) and operando synchrotron X-ray diffraction. These results highlight the beneficial effect that the intergrowth structure has on the electrochemical performance of high-manganese content positive electrode for future sodium-ion batteries.
25 ENERGY STORAGE↗
Localized corrosion: Passive film breakdown vs. Pit growth stability, Part VI: Pit dissolution kinetics of different alloys and a model for pitting and repassivation potentials
Here, the pitting resistance of SS316L, SS304, SS430, and pure Fe was studied in chloride-containing solution. Among these alloys, SS316L exhibits the highest pit initiation rate, but also the highest pitting potential. To explain this phenomenon, the maximum pit dissolution current density (i diss,max ) of the alloys in saturated pit solution was measured using one-dimensional artificial pit electrodes. A lower i diss,max was found to correlate with higher pitting and repassivation potentials. Based on a recently proposed pitting framework, a conceptual model for pitting and repassivation potentials was established, based on which the effect of i diss,max on pitting resistance was discussed.
one-dimensional artificial pit electrode↗
Using sensor arrays to decode NO x /NH 3 /C 3 H 8 gas mixtures for automotive exhaust monitoring
In this work, an array of four mixed-potential sensors is employed to identify and quantify gases in complex mixtures of unknown composition which mimic diesel engine exhaust. The sensors use dense metal and metal oxide electrodes with a porous ceramic electrolyte, yttria-stabilized zirconia (YSZ). Since the sensors exhibit cross-specificity toward target gases, we develop a computational model for predicting gas concentrations in the mixtures. Our model is based on fundamental principles of gas-sensor interactions and, furthermore, takes into account the non-linearity of the observed sensor voltage response. Our approach enables accurate predictions of gas concentrations from the voltage output of the sensor array exposed to an extensive set of mixtures involving C 3 H 8 , NH 3 , NO and NO 2 . We find that our predictions remain accurate even if the model is trained using a reduced set of mixtures, or if the number of sensors is decreased to three or two. Finally, our experimental and computational framework can be used to decipher contents of complex gas mixtures of unknown composition in numerous industrial, automotive, and national security settings.
47 OTHER INSTRUMENTATION↗
Surface Acoustic Wave Devices Printed at the Aerosol-Jet Resolution Limit
Not Available
42 ENGINEERING↗