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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Interfacial engineering for high performance carbon-based perovskite solar cells

Perovskite solar cells fabricated with carbon-based counter electrodes demonstrate decreased cost, enhanced simplicity and speed of production, and increased stability compared to those produced with standard metallic electrodes. This significant improvement of device stability, cost reduction, and production scalability indicates a promising direction for commercial development and availability of perovskite solar technology. The main limitation of carbon-based perovskite devices is the flawed contact between the carbon electrode and perovskite film which decreases device quality and performance, thereby necessitating treatment of the carbon/perovskite interface. This review provides an overview of the current state of carbon-based perovskite devices, discusses progress in carbon/perovskite interface modification methods, and suggests future directions for the research of carbon electrode/perovskite film interface manipulation.

14 SOLAR ENERGY↗
DOE OSTI2023

Reconstructing Oxygen-Deficient Zirconia with Ruthenium Catalyst on Atomic-Scale Interfaces toward Hydrogen Production

Downsizing a catalyst nanoparticle (NP) to a single atom (SA) has proven to be highly effective in increasing catalytic activity and decreasing the amount of catalyst required for various electrochemical reactions. However, insufficient stability of the single-atom site catalysts (SACs) is still a significant challenge for their practical application. Here, SACs firmly bound to stable metal oxide NPs are proposed to dramatically increase the electrochemical activity and stability of SA-based catalysts for hydrogen evolution reaction (HER). Starting from a Ru-infiltrated, Zr-based metal-organic framework (MOF), the tetragonal zirconium oxide (ZrO 2-x ) NPs-embedded carbon matrix is fabricated as support through facile pyrolysis. Simultaneously, Ru SAs as active sites are well dispersed on the surface of ZrO 2-x NPs due to the generation of oxygen vacancies in the tetragonal ZrO 2-x . Finally, the Ru-ZrO 2-x SAC exhibits a 4–5 times higher mass activity than commercial Pt and Ru catalysts and superior durability due to strong metal-support interaction (SMSI) between Ru atoms and ZrO 2-x substrate.

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

Soliton motion in skyrmion chains: Stabilization and guidance by nanoengineered pinning

Using a particle-based model we examine the depinning motion of solitons in skyrmion chains in quasi-one-dimensional (1D) and two-dimensional (2D) systems containing embedded 1D interfaces. Here, the solitons take the form of a particle or hole in a commensurate chain of skyrmions. Under an applied drive, just above a critical depinning threshold, the soliton moves with a skyrmion Hall angle of zero. For higher drives, the entire chain depins, and in a 2D system we observe that both the solitons and chain move at zero skyrmion Hall angle and then transition to a finite skyrmion Hall angle as the drive increases. In a 2D system with a 1D interface that is at an angle to the driving direction, there can be a reversal of the sign of the skyrmion Hall angle from positive to negative. Our results suggest that solitons in skyrmion systems could be used as information carriers in racetrack geometries that would avoid the drawbacks of finite skyrmion Hall angles. The soliton states become mobile at significantly lower drives than the depinning transition of the skyrmion chains themselves.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Initial study on thermal stability of cold spray tantalum coating irradiated with deuterium for fusion applications

Abstract Removal of neutral hydrogen atoms in the plasma edge reduces the number of charge exchange events and thus, the net energy losses in the plasma, significantly improving performance of fusion devices. Effective control of the residual pressure of hydrogen isotopes (HIs) in the plasma edge may be achieved by utilizing a hydrogen absorbing first wall interface capable of withstanding the harsh fusion environment. In this study, we have investigated tantalum (Ta) coating deposited by cold spray technology on 316L stainless steel substrate as a potential plasma-facing material surface. High fluence low energy deuterium plasma irradiation experiments and subsequent thermal annealing cycles associated with thermal desorption spectrometry (TDS) demonstrated superior structural stability of the Ta coating. TDS experiments revealed the outgassing of deuterium (as measure of its retention) for cold spray Ta coatings to be three times higher than bulk Ta and two orders of magnitude greater than bulk polycrystalline W. X-ray photoelectron spectroscopy revealed evolution of oxidation states upon deuterium irradiation and a partial recovery of the metallic signature of Ta after the thermal treatment at 1100 K.

Physics↗
DOE OSTI2025

EMT-TS Hybrid Simulation for Large Power Grids Considering IBR-Driven Dynamics

The escalating integration of inverter-based resources (IBRs) poses new challenges to power systems by introducing fast dynamics with higher frequencies, which may need to be simulated by an electromagnetic transient (EMT) program. As an alternative to conducting EMT simulations for the entire system, which is typically time consuming, hybrid simulation between EMT and phasor-domain transient stability (TS) can greatly reduce the computational burden while preserving the detailed fast dynamics in the EMT zone. This paper establishes an EMT-TS hybrid simulation platform using open-source tools, specifically ParaEMT, GridPACK, and HELICS, which are the EMT simulator, TS simulator, and interface framework, respectively. Case studies on the 240-bus Western Electricity Coordinating Council (WECC) system demonstrate that the developed ParaEMT-HELICS-GridPACK hybrid simulator can accurately capture both slow electromechanical and fast IBR-driven dynamics with a 2.4x speedup.

electromagnetic transient↗
DOE OSTI2024

Cluster expansion by transfer learning for phase stability predictions

Recent progress towards universal machine-learned interatomic potentials holds considerable promise for materials discovery. Yet the accuracy of these potentials for predicting phase stability may still be limited. In contrast, cluster expansions provide accurate phase stability predictions but are computationally demanding to parameterize from first principles, especially for structures of low dimension or with a large number of components, such as interfaces or multimetal catalysts. We overcome this trade-off via transfer learning. Using Bayesian inference, we incorporate prior statistical knowledge from machine-learned and physics-based potentials, enabling us to sample the most informative configurations and to efficiently fit first-principles cluster expansions. Furthermore, this algorithm is tested on Pt:Ni, showing robust convergence of the mixing energies as a function of sample size with reduced statistical fluctuations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Delineating the Roles of Mn, Al, and Co by Comparing Three Layered Oxide Cathodes with the Same Nickel Content of 70% for Lithium-Ion Batteries

High-nickel layered oxides continue to prevail in the energy storage market as the frontmost cathode candidates for next-generation lithium-ion batteries. Demand and development of LiNi 1–x–y Mn x Co y O 2 (NMC) and LiNi 1–x–y Co x Al y O 2 (NCA) cathodes are rampantly increasing, particularly for the electric vehicle (EV) industry. However, the continued presence of cobalt in NMC and NCA cathodes raises global concerns due to geopolitical and ethical issues attributed to Co sourcing. We herein introduce a novel cobalt-free, high-nickel cathode LiNi 0.7 Mn 0.25 Al 0.05 O 2 (NMA70) and benchmark it against Co-containing LiNi 0.7 Mn 0.15 Co 0.15 O 2 (NMC70) as well as Co- and Al-free LiNi 0.7 Mn 0.3 O 2 (NM70) cathodes with equivalent 70% Ni contents that are all synthesized in-house. NMA70 displays a high initial C/10 capacity of 210 mA h g –1 , matching that of NMC70 in half cells with a cutoff voltage of 4.5 V. NMA70 also exhibits an impressive high-voltage full cell cycling performance with a cutoff voltage of 4.4 V with a nearly identical capacity retention of 83% compared to that of 82% for NMC70 after 300 cycles. Postmortem X-ray photoelectron spectroscopy (XPS), high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM), and electron energy loss spectroscopy (EELS) analyses indicate a thinner cathode–electrolyte interface (CEI) developed in NMA70 compared to that in NM70 and unveil a more robust solid-electrolyte interface (SEI) passivation on the graphite anode among all samples. The benefits of Al doping are additionally highlighted with enhanced high-voltage CEI and thermal stabilities in NMA70. Furthermore, this work assesses the roles of Mn, Al, and Co to demonstrate both the practicality and feasibility of synthesizing cobalt-free, high-nickel cathodes that are promising alternatives to current NMC- and NCA-based cathodes.

25 ENERGY STORAGE↗
DOE OSTI2024

Simulating hindered grain boundary diffusion using the smoothed boundary method

Abstract Grain boundaries can greatly affect the transport properties of polycrystalline materials, particularly when the grain size approaches the nanoscale. While grain boundaries often enhance diffusion by providing a fast pathway for chemical transport, some material systems, such as those of solid oxide fuel cells and battery cathode particles, exhibit the opposite behavior, where grain boundaries act to hinder diffusion. To facilitate the study of systems with hindered grain boundary diffusion, we propose a model that utilizes the smoothed boundary method to simulate the dynamic concentration evolution in polycrystalline systems. The model employs domain parameters with diffuse interfaces to describe the grains, thereby enabling solutions with explicit consideration of their complex geometries. The intrinsic error arising from the diffuse interface approach employed in our proposed model is explored by comparing the results against a sharp interface model for a variety of parameter sets. Finally, two case studies are considered to demonstrate potential applications of the model. First, a nanocrystalline yttria-stabilized zirconia solid oxide fuel cell system is investigated, and the effective diffusivities are extracted from the simulation results and are compared to the values obtained through mean-field approximations. Second, the concentration evolution during lithiation of a polycrystalline battery cathode particle is simulated to demonstrate the method’s capability.

Materials Science↗
DOE OSTI2020

Integration Study of Converter-Interfaced Combined Heat and Power Plants

Combined Heat and Power (CHP) systems, as a proven technology, provide numerous benefits to the plant owner by saving electricity bill, reducing carbon dioxide emissions, and improving electricity service reliability. However, their integration into the distribution grid faces many barriers including the complexity of grid code requirements and the lack of technical expertise in commercial and small industrial plants to interface with the utility and accelerate the interconnection process. To solve these issues, this study proposes a converter-interfaced solution for CHP integration. Simulations including various fault scenarios and load flow under different grid conditions are carried out to compare technical performances of the proposed solution with directly-coupled CHP. Results show that the generator size of converter-interfaced CHP can be reduced by approximately 25% and it also provides advantageous features such as reduced stress level under fault conditions and a better dynamic stability margin. In addition, a power factor controller is designed and reactive power from CHP is dispatched in such a way that the CHP plant is compliant with power factor requirements from utilities under all operating conditions.

Converter, Combined heat and power, Distributed en↗
DOE OSTI2020

Highly-Accessible Catalysts for Durable High-Power Performance (Final Technical Report)

Reduction of costly Pt usage in proton exchange membrane fuel cell (PEMFC) electrodes is one of the major challenges towards development and commercialization of fuel cell electric vehicles (FCEV). However, reducing the Pt loading results in increasing local mass transport fluxes, and eventual performance loss, especially at high power. In this project, a team of 4 universities, 2 companies, and a national lab came together to develop fuel cell catalysts and electrodes with high performance and durability. The were several key concepts addressed in this project. The first concept is to develop a carbon support that possess internal porosity which are believed to enhance kinetic activity of the catalysts, and yet the pore morphology allows for good reactant transport. The second concept is to improve the Pt-electrolyte interface in hope to reduce the local transport resistance. This was done by using new ionomers and ionic liquids. The last concept involves improving the catalyst stability by introducing Pt alloy catalyst with ordered intermetallic phase. The collaborative platform provided by DOE funding enabled development of a highly active and durable catalyst with performance that exceeds previous catalysts and meets the DOE targets for light duty vehicle application.

08 HYDROGEN↗
DOE OSTI2020

VTO FY20Q4 quarterly report

Project Objective.This project has three objectives: (1) tuning microstructures of 3D-printed SSE separators,(2) determining material and processing compatibilities with cathode printing,and (3)3D printing of sintering-free SSE separators.Project Impact.All-solid-state lithium batteries are difficult to process due to the brittleness of ceramic materials, poor solid-solid contact, and electrolyte-electrode stability issues. As a result, the energy and power density and also cycling stability are far from satisfying. This project will address fabrication difficulties by using state-of-the-art 3D-printing techniques that can introduce 3D interfaces and architectures to enhance solid-solid contact and reduce charge transfer resistance. Success will benefit the DOE by establishing the best manufacturing methods for ASSBsto achieve VTO goals on the performance of beyond Li-ion batteries. Approach.The project employs 3D-printing techniques to manufacture SSEs and related components for ASSBs. The team starts with direct ink writing (DIW) to develop ink recipes with desired rheological properties and explore post-sintering approaches to achieve high densification. In parallel with DIW3D printing, the team also explores other 3D printing options, such as projection microstereolithography (PuSL). Both sintering and sintering-free approaches can gain benefit from 3D printing and therefore will be investigated.Out-Year Goals.The team will determine particle sizes and morphologies as well as post-processing conditions that deliver good ionic conductivity and charge transfer properties of LLZTO separators. They will examine co-sintering of LLZTO/cathode and determine the effects of material, particle size, surface coating, and sintering conditions.Collaborations.Microstructures, ionic conductivities, and mechanical properties will be provided to the LLNL simulation team, led by PI B. Wood, for establishing and validating phase-field modeling methods.

36 MATERIALS SCIENCE↗
DOE OSTI2023

An Overview of Challenges and Strategies for Stabilizing Zinc Anodes in Aqueous Rechargeable Zn-Ion Batteries

Aqueous rechargeable zinc ion batteries (ZIBs) have been revived and are considered a promising candidate for scalable electrochemical energy storage systems due to their intrinsic safety, low cost, large abundance, mature recyclability, competitive electrochemical performance, and sustainability. However, the deployment of aqueous rechargeable ZIBs is still hampered by the poor electrochemical stability and reversibility of Zn anodes, which is a common, inherent issue for most metal-based anodes. This review presents a comprehensive and timely overview of the challenges and strategies of Zn anodes toward durable ZIBs. First, several challenges that significantly reduce the Coulombic efficiency and cycling stability of Zn anodes are briefly discussed including dendrite formation, hydrogen evolution, and corrosion. Then, the mitigation strategies are summarized in terms of modifying the electrode/electrolyte interfaces, designing electrode structures, and optimizing electrolytes and separators. Further, we comprehensively discuss the mechanisms behind these issues and improvement strategies with respect to the anodes, electrolytes, and separators. Lastly, we provide perspectives and critical analyses of remaining challenges, outlook, and future direction for accelerating the practical application of aqueous rechargeable ZIBs.

25 ENERGY STORAGE↗
DOE OSTI2022

A Lyapunov-Based Generalized Dc-Side Controller Design for PV-Connected Systems: Preprint

The objective of this paper is to realize a universal dc-side controller for photovoltaic (PV) systems where the control is agnostic to the downstream converter configuration. To achieve this, the downstream power converter and its controls are manipulated into an effective power control loop that is then cast into a generalized multi-loop design framework. On the dc side, a nonlinear small-signal model of the PV input is realized exclusively in terms of PV datasheet parameters (i.e., open-circuit voltage, short-circuit current, and maximum power point). Finally, a linear controller is used to modulate the dc-side PV system with the generic downstream power controller. A Lyapunov candidate is proposed to analyze the stability of the interconnected system and provide a streamlined approach for the controller design. The proposed design is validated on a 1-kVA experimental setup that interfaces a PV module to the grid.

dc-dc control↗
DOE OSTI2024

Open‐Source Anaerobic Digestion Modeling Platform, Anaerobic Digestion Model No. 1 Fast (ADM1F)

An open‐source modeling platform, called Anaerobic Digestion Model No. 1 Fast (ADM1F), is introduced to achieve fast and numerically stable simulations of anaerobic digestion processes. ADM1F is compatible with an iPython interface to facilitate model configuration, simulation, data analysis, and visualization. Faster simulations and more stable results are accomplished by implementing an advanced open‐source library of numerical methods called Portable Extensive Toolkit for Scientific Computation (PETSc) to solve the ADM1 system of equations. Leveraging PETSc, ADM1F can consistently complete a steady‐state simulation under 0.2 s, over 99% faster than a benchmark ADM1 model implemented with MATLAB while achieving agreement of model outputs within 1% of those obtained with the benchmark model. For dynamic simulations, however, ADM1F has a computational speed advantage only when the influent characteristics update more frequently than every 4 h. The ability of ADM1F to be useful as a tool to study anaerobic digestion systems is demonstrated through two example implementations of ADM1F: (1) a two‐phase co‐digestion scenario evaluating the impact of the organic loading rate and the substrate composition on reactor performance and stability, and (2) a conventional digester scenario assessing the effectiveness of recovery strategies after disruptions that led to instability. These examples demonstrate how the high simulation speed and the convenience of the iPython interface allow ADM1F to complete complex analyses within minutes, much faster than computational strategies currently reported in the literature.

anaerobic co-digestion↗
DOE OSTI2020

Crystal orientation dependence of interfacial magnetic anisotropy at heavy-metal/magnetic-garnet interfaces

Ferrimagnetic insulators capped with a heavy metal are becoming an increasingly interesting materials system in spintronics due to their unique ability for electrical manipulation and detection of magnetic states and spin textures via spin-orbit torques. The ability to engineer magnetic anisotropy is a powerful tool for tuning the recently discovered phenomena in these bilayers such as electrical switching or the stabilization of topological magnetic textures. Here, we observe large shifts in the magnetic anisotropy in Tm 3 Fe 5 O 13 and Y 3 Fe 5 O 12 thin films due to heavy-metal capping layers, which strongly depends on the orientation of the substrate and therefore the orientation of the epitaxial films. This work suggests large Rashba spin-orbit coupling at the metal/ferrimagneticinsulator interface, which can be engineered in spintronic devices that utilize spin-orbit torques for electrical control of the magnetization in magnetic insulators.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Microstructural pattern formation during liquid metal dealloying: Phase-field simulations and theoretical analyses

In recent years, liquid metal dealloying has emerged as a promising material processing method to generate micro- and nanoscale bicontinuous or porous structures. Most previous studies focused on the experimental characterization of the dealloying process and on the properties of the dealloyed materials, leaving the theoretical study incomplete to fully understand the fundamental mechanisms of the liquid metal dealloying process. In this paper, we use theoretical models and phase-field simulations to clarify the kinetics and pattern formation during liquid metal dealloying. Our investigation starts from a theoretical analysis of the 1D dissolution of a binary precursor alloy, which reveals that the 1D dissolution process involves two regimes. In the first regime, due to the low solubility of one of the elements in the melt, it accumulates at the solid-liquid interface, which reduces the dissolution kinetics. In the second regime, the interface kinetics reaches a stationary regime where both elements of the precursor alloy dissolve into the melt. Previous works revealed that in the early dealloying stage, the dealloying front is destabilized by an interfacial spinodal decomposition, which triggers the formation of interconnected ligaments. Here we extend this line of work by proposing a linear stability analysis able to predict the initial length scale of the ligaments formed in the initial stage of the dealloying. Combining this analysis with the 1D dissolution model proposed here enables us to better understand the initial conditions (composition of the precursor alloy and the melt) leading to a planar dissolution without interface destabilization. Finally, we report a strong influence of solid-state diffusion on dealloying. Although the solid-state diffusivity is four to five orders of magnitude smaller than in the liquid phase, it is found to affect both dissolution kinetics and ligament morphologies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Fluoro‐Ethylene‐Carbonate Plays a Double‐Edged Role on the Stability of Si Anode‐Based Rechargeable Batteries During Cycling and Calendar Aging

Abstract The energy storage density of Li‐ion batteries can be improved by replacing graphite anodes with high‐capacity Si‐based materials, though instabilities have limited their implementation. Performance degradation mechanisms that occur in Si anodes can be divided into cycling stability (capacity retention after repeated battery cycles) and calendar aging (shelf life). While cycling instabilities and improvement strategies have been researched intensively, there is little known about the underlying mechanisms that cause calendar aging. In this work, multiple electron microscope techniques are used to explore the mechanism that governs calendar aging from the sub‐nanometer‐to‐electrode scale. Plasma focused ion beam tomography is used to create 3D reconstructions of calendar aged electrodes and revealed the growth of a LiF‐rich layer at the interface between the copper current collector and the silicon material, which can lead to delamination and increased interfacial impendence. The LiF layer appeared to derive from the fluoro‐ethylene‐carbonate electrolyte additive, which is commonly used to improve cycling stability in Si‐based systems. The results reveal that additives necessary to improve cycling stability can cause performance degradation over the long‐term during calendar aging. The results show that high performing, stable systems require careful design to simultaneously mitigate both cycling and calendar aging instabilities.

25 ENERGY STORAGE↗
DOE OSTI2022

Hydrogen bonds enhanced composite polymer electrolyte for high-voltage cathode of solid-state lithium battery

Polymer electrolyte is one of the important components for developing advanced solid-state lithium batteries (SSLBs). However, the narrow electrochemical stability window restricts the practical application with high-voltage cathodes. In this study, a series of composite solid electrolytes (CSEs), possessing both wide electrochemical stability window (up to 5.0 V vs. Li + /Li) and high ionic conductivity (over 1.35×10 -3 S/cm at 25 °C), were reported by integrating SiO 2 nanoparticles into poly(vinyl ethylene carbonate) polymer electrolyte. The enhanced anti-oxidation performances are mainly caused and confirmed by the local intermolecular interactions of hydrogen bonds in CSE. Based on this CSE, the SSLBs with LiCoO 2 cathode present good cycle stability at high voltage, and the capacity retention with 4.5 V cut-off voltage is about 94% after 200 cycles. This work not only proves the importance of intermolecular interactions in CSE, but also provides an effective method for achieving high-energy SSLBs with enhanced interface compatibility between polymer electrolyte and highvoltage cathodes

25 ENERGY STORAGE↗